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IGFSKYBVOPSATL-YHWNTIHCSA-N 389.448 -0.911 30 1 GBEF CC(=O)C=C[C@@H]1[C@H](C)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)CC1(C)C 2356654433 VJHCLQUCAIYCLJ-OZWFIRCYSA-N 388.457 -0.640 30 1 GBEF O=C[C@]1([C@@H](O)[C@H](O)[C@H](O)CO)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587609314 ODXWPAWCKUSWNI-XOFSPAIESA-N 390.344 -0.634 30 1 GBEF C=CCCC/C(=N\OS(=O)(=O)O)S[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O 14649431 XMJFVIGTHMOGNZ-OQSGWQNLSA-N 387.432 -0.991 30 1 GBEF endogenous,in-man CNC(=O)c1c(C(N)=O)nc2n1CCOc1ccc(C#C[C@@](C)(O)CO)cc1-2 219504376 BQLODCPRKKNJSL-LJQANCHMSA-N 384.392 -0.504 30 1 GBEF C#CCNC(=O)CC[C@@H]1CNC(=O)[C@H]2C[C@@H](NC(=O)c3ccc(OC)cc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c2ccc(CO)o2)N1C 2356834125 JZSFPSRESXEHKY-BJZITVGISA-N 388.468 -0.325 30 1 GBEF CC(=O)C=CC1=C(C)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)CC1(C)C 2356385327 XSVHCRJRFKFCSN-MYNMMXSPSA-N 386.441 -0.576 30 1 GBEF O=C(C[C@@H](O)C(=O)O)N[C@H](CCS)C(=O)N[C@H](Cc1ccccc1)C(=O)O 40575506 FDTHEDCYAPBMNY-JHJVBQTASA-N 398.437 -0.561 30 1 GBEF CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCC#N)C3=O)N1C[C@H]1N[C@H]12 253634142 PIWQVSHFCNTIJP-WJQNRWOOSA-N 388.380 -0.680 30 1 GBEF CC1(C)CC(=O)C=C2C[C@](O)(CO[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CC[C@@H]21 2356541428 SWGGTUZFSFFJJQ-RZDRJOIRSA-N 386.441 -0.741 30 1 GBEF C=C(CO)[C@@H]1Oc2ccc(C(C)=O)cc2[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 96938248 CEMMFWBLFIAHDO-IZGRHMBUSA-N 396.392 -0.944 30 1 GBEF CO[C@@]12[C@H](COC(N)=O)C3=C(C(O)=C(C)/C(=N/CCS)C3=O)N1C[C@@H]1N[C@H]12 253712338 ZOSGEQFCQXWVEG-MARMJEESSA-N 394.453 -0.250 30 1 GBEF O=C(O)CCc1cn(C[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)nn1 1857587184 YOEXBAOYJXIDPW-VHSXEESVSA-N 375.363 -0.702 30 1 GBEF CC=C1C[C@H](C)[C@@](O)(CO)C(=O)OCC2=CCN(C)CC[C@@H](OC1=O)C2=O 2356566362 FKDPVQYTQVJUGD-HGQUKEQDSA-N 381.425 -0.018 30 1 GBEF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)[C@H](OC(=O)C(C)=CC)C(C)=C1[C@H](O)[C@@H]3O[C@]3(C)[C@]12O 2356761862 IZNPWBVEDXDONY-UDUWLUDWSA-N 392.404 -0.084 30 1 GBEF CCCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](CNC(C)=O)[C@H](O)[C@@H]3O)c2n1 26728219 SUWNGWJYONLIJJ-WHTWZSQMSA-N 388.428 -0.295 30 1 GBEF CC[C@H](C)C/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 56874493 SPOQDEMWLUGCEW-SVOFDCPCSA-N 389.448 -0.911 30 1 GBEF in-vitro C=C(CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H]1Cc2cc(C(C)=O)ccc2O1 14860275 TTWVIHLNMJFBMC-MJJLTSLDSA-N 380.393 -0.435 30 1 GBEF endogenous,in-man C[C@@H](O)/C=C/[C@@]12O[C@]1(C)C[C@@H](O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)CC2(C)C 257542994 SMBCGBWABYMHIN-FMKLACMTSA-N 388.457 -0.544 30 1 GBEF endogenous,in-man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c2cc(Br)c(F)cc2[C@](C=O)([C@@H](O)[C@H](O)[C@H](O)CO)N1 587830925 GAAPNKIQPQOCRG-LWTVUGOZSA-N 392.221 -0.408 30 1 GBEF CO[C@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(NC4CC4)C3=O)N1C[C@@H]1[C@H]2N1C 141123016 XRBOVONHFLPQNR-MHBRSWMOSA-N 388.424 -0.516 30 1 GBEF Nc1nc(C#C[C@@H](O)c2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O 26384114 CWAZQSMXHLXXQI-INRBYUDXSA-N 397.391 -0.895 30 1 GBEF CC(=O)[C@@H]1O[C@@H]1C1=C(C)C[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC1(C)C 2356764743 INGPGBIKLAFNRZ-ROKQUVCISA-N 386.441 -0.336 30 1 GBEF C=C1[C@H]2C[C@@H]3OC(=O)[C@]45[C@@H]([C@H](O)C(=O)[C@]([C@H]2O)([C@@H]1O)[C@@H]34)C(C)(C)CC[C@H]5O 2356771170 RMTUNBWWWXTOKL-GKRXVVIASA-N 378.421 -0.447 30 1 GBEF CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCC#N)C3=O)N1C[C@H]1N[C@H]12 58563615 PIWQVSHFCNTIJP-GGOTUNQTSA-N 388.380 -0.680 30 1 GBEF C[C@@H](O)CC[C@@H]1C(CO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)=CC(=O)CC1(C)C 2356458867 UYNYLGFPCBCXQG-IRCGDZLESA-N 388.457 -0.495 30 1 GBEF C=C(C)CCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O 2356786165 ZFAHXTAWEOHIAJ-YHWNTIHCSA-N 387.432 -0.991 30 1 GBEF C=C[C@@H]1[C@H](O[C@@H]2O[C@](C)(CO)[C@H](O)[C@H](O)[C@@H]2O)OC=C2C(=O)O[C@H](C)C[C@H]21 2356355682 HQHAUQRVWKIINB-UBLDDWTESA-N 386.397 -0.813 30 1 GBEF OC[C@H]1O[C@@H](O/N=C/c2cc(Br)ccc2O)[C@H](O)[C@@H](O)[C@@H]1O 28523255 SVRKIJJTFJFJJB-SSYOEVLWSA-N 378.175 -0.695 30 1 GBEF C[C@H](O)/C=C/[C@@]12O[C@@]1(C)C[C@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)CC2(C)C 100255987 SMBCGBWABYMHIN-FTZNQZQTSA-N 388.457 -0.544 30 1 GBEF endogenous,in-man COc1ccc(C(=O)C#Cc2cn([C@@H]3C[C@H](O)[C@H](CO)O3)c(=O)[nH]c2=O)cc1 5851122 DDGLCXXZOJBUFI-ULQDDVLXSA-N 386.360 -0.580 30 1 GBEF CC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@@H](C)C1)[C@H]1C[C@@H](C(=O)O)C[C@@H]1N=C(N)N 13560259 GZZBJWHDLIXNQW-BUBHRELISA-N 381.477 -0.252 30 1 GBEF C=C1CS[C@@H]([C@@H](C=O)NC(=O)/C(=N\OC)c2csc(N)n2)N=C1C(=O)O 584905533 NRYMPLKBKFIWQC-DRRWVJSYSA-N 397.438 -0.086 30 1 GBEF in-vitro C[C@H]1Cc2ccc(F)c(Br)c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endogenous,in-man C=C(CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)[C@@H]1Cc2cc(C(C)=O)ccc2O1 13378422 TTWVIHLNMJFBMC-GRUVHVDGSA-N 380.393 -0.435 30 1 GBEF in-man C[C@@H](CC[C@@H]1C(CO)=CC(=O)CC1(C)C)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 257807961 ZZFQYZCZBBRLTI-PNSZUGBJSA-N 388.457 -0.495 30 1 GBEF endogenous,in-man C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CCO)C[C@]1(CO1)[C@@H]1[C@H](O)[C@@H]3O[C@]3(C)[C@H]12 2356761405 FGUYAMCTGOJAHQ-GHPKIJJTSA-N 392.404 -0.128 30 1 GBEF CC(=O)C=C[C@@H]1[C@H](C)[C@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC1(C)C 2356618973 PSQJFNDYEZJVCU-YZWWRNRZSA-N 388.457 -0.640 30 1 GBEF CC(C)C[C@H](NC(=O)[C@@H](N)CCCCNC(=O)[C@@H](N)CCS)C(=O)O 87520444 DERCUCLGUUXYQF-AVGNSLFASA-N 376.523 -0.137 30 1 GBEF in-vitro C[C@@H](CC[C@@H]1C(CO)=CC(=O)CC1(C)C)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O 13334004 ZZFQYZCZBBRLTI-FHMACOOESA-N 388.457 -0.495 30 1 GBEF in-man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c2c(O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc(O)c(C)c2[C@H]1C 36399955 XBDHZSMORLGXLF-NEJTYJFISA-N 382.365 -0.333 30 1 GBEF CC(C)C[C@H](NC(=O)N1CCN(CC(=O)N2CCCC2)CC1)C(=O)NCC#N 82065462 MOOHBBZIBNRNTJ-INIZCTEOSA-N 392.504 -0.010 30 1 GBEF CC(=O)[C@H]1O[C@H]1C1=C(C)C[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC1(C)C 2356764742 INGPGBIKLAFNRZ-NFTGHVEUSA-N 386.441 -0.336 30 1 GBEF CCCCC#Cc1cn([C@H]2C[C@@H](O)[C@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O 36175618 GQWHVTJRYQMQQT-FRRDWIJNSA-N 388.313 -0.164 30 1 GBEF C=C(CO)C(=O)O[C@@H]1CC(=C)[C@@H]2C[C@H](O)[C@](O)(CO)[C@@H]2[C@@H]2OC(=O)C(=C)[C@H]12 2356511075 WXULAPKWBLTYSL-SFMPLQMWSA-N 380.393 -0.775 30 1 GBEF Nc1nc(N/N=C/c2ccsc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 12405501 PTFBGMKPBUSRAF-RALGPEMUSA-N 391.413 -0.473 30 1 GBEF C=CCO[C@@H]1[C@H](C)O[C@H](OC)[C@@H](OS(=O)(=O)O)[C@@H]1OS(=O)(=O)O 29403711 BWKHJGUVWFTYAW-MBXMOIHESA-N 378.377 -0.675 30 1 GBEF CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(OC(C)C)C3=O)N1C[C@@H]1N[C@H]12 169310709 VGGQUQHRSOYJSK-ORRLFDBISA-N 377.397 -0.185 30 1 GBEF C[C@@H]1C=C[C@@]2(O1)C(CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)=CC(=O)CC2(C)C 2356647650 DDMIPYQLIZVPJH-YXJYJKPFSA-N 384.425 -0.558 30 1 GBEF N#Cc1nc(Cl)cc2nc(CC[C@@H](NC(=O)[C@H](N)CC(=O)O)C(=O)O)[nH]c12 587222711 ZLIUSPNGPANFPW-RNFRBKRXSA-N 394.775 -0.213 30 1 GBEF N#Cc1ccccc1OC[C@@H](O)CNCCNC(=O)Nc1nnn(CCF)n1 84617588 LXFYBZNDZHSJIX-ZDUSSCGKSA-N 392.395 -0.335 30 1 GBEF CO[C@]12[C@@H]3[C@H](CN1C1=C(C(=O)C4(OCCO4)[C@@H](C)C1=O)[C@@H]2COC(=N)O)[N@@]3C 1857536666 WYDOZSKHEOINNA-AZNFJQMNSA-N 393.396 -0.748 30 1 GBEF CC1=C(CC[C@H](C)O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C(C)(C)[C@@H](O)CC1=O 2356642895 YLXYCNRLESPKRM-QFFTUDHOSA-N 388.457 -0.352 30 1 GBEF C=C1C(=O)O[C@@H]2[C@@H]1C[C@H](OC(=O)C(C)=CC)[C@](C)(O)[C@]13O[C@@H]1[C@H](O)[C@@](C)(O)[C@@H]23 2356726888 ZYNAYYIHBHBKEF-WMVYPYRTSA-N 394.420 -0.004 30 1 GBEF CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCC#N)C3=O)N1C[C@@H]1N[C@H]12 169311369 PIWQVSHFCNTIJP-ORRLFDBISA-N 388.380 -0.680 30 1 GBEF N#Cc1nc(Cl)cc2nc(CC[C@H](NC(=O)[C@H](N)CC(=O)O)C(=O)O)[nH]c12 587222713 ZLIUSPNGPANFPW-RQJHMYQMSA-N 394.775 -0.213 30 1 GBEF CO[C@]12[C@@H](COC(=N)O)C3=C(C(=O)C(C)=C(N4C[C@H]4C)C3=O)N1C[C@@H]1[C@H]2[N@]1C 1857543852 IGGWALJFOVRGHJ-BREKUAKSSA-N 388.424 -0.150 30 1 GBEF CC(=O)C=C[C@H]1[C@H](C)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)CC1(C)C 2356654430 VJHCLQUCAIYCLJ-ICJKNYFMSA-N 388.457 -0.640 30 1 GBEF C/C(=N\Nc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1)c1ccccc1 12405505 LICQQKORWRFLFH-GWNKRGKGSA-N 399.411 -0.144 30 1 GBEF C[C@@H](O)/C=C\[C@@]12O[C@]1(C)C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC2(C)C 238767997 SMBCGBWABYMHIN-DEYBAQPRSA-N 388.457 -0.544 30 1 GBEF COc1cc2[nH]ccc(=N[C@H](CS)C(=O)NCC(=O)O)c2cc1C(N)=O 1857582836 YDRDOUSMFHKULC-GFCCVEGCSA-N 378.410 -0.325 30 1 GBEF C=C1[C@H]2C[C@@H]3OC(=O)[C@]45[C@@H]([C@H](O)C(=O)[C@@]([C@@H]1O)([C@@H]2O)[C@@H]34)C(C)(C)CC[C@H]5O 2356771172 RMTUNBWWWXTOKL-PLLRODNDSA-N 378.421 -0.447 30 1 GBEF N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)O 39807904 UEXCHCYDPAIVDE-SRVKXCTJSA-N 383.426 -0.985 30 1 GBEF in-vitro Nc1nc(N/N=C/[C@H]2CC=CCC2)nc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O 49021198 XWNBDTFQJKIERB-MDDDDXJWSA-N 389.416 -0.226 30 1 GBEF C=C1[C@H](O)[C@]23C[C@@]1(O)CC[C@@H]2[C@@]12C[C@@H](O)[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@H]3C(=O)O 100781424 VCYXZJKAYAIMDV-PSXZDTNASA-N 380.393 -0.807 30 1 GBEF endogenous,in-man OC[C@H]1O[C@H](n2cnc3c(N[C@@H]4C[C@@H]5C[C@@H]4[C@H]4O[C@@H]54)ncnc32)[C@@H](O)[C@H]1O 101474878 NONUAFMNQOSNMV-NOCXZDIPSA-N 375.385 -0.975 30 1 GBEF CCCCCCCC(=O)OC[C@@H](O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O 584879837 CINUHOXYJZTZDJ-XUGNVDHISA-N 380.434 -0.933 30 1 GBEF in-vitro C=C(CO)C(=O)O[C@@H]1CC(=C)[C@@H]2C[C@H](O)[C@](O)(CO)[C@@H]2[C@@H]2OC(=O)[C@@H](C)[C@H]12 2356661626 JSTXDUPGNXVYPZ-ARMLUQLFSA-N 382.409 -0.695 30 1 GBEF CCNC(=O)[C@@H]1O[C@H](n2cnc3c(N)nc(C#CCCCC#N)nc32)[C@@H](O)[C@@H]1O 29409670 DYUTVMYUMCFDOY-FLTUCWPJSA-N 399.411 -0.791 30 1 GBEF C=C1[C@H](O)[C@]23C[C@@]1(O)CC[C@@H]2[C@@]12C[C@@H](O)[C@H](O)[C@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)O 100781417 VCYXZJKAYAIMDV-QYIUBAQJSA-N 380.393 -0.807 30 1 GBEF endogenous,in-man C=C1C(=O)O[C@H]2[C@@H]3C(C)=C[C@H](O)[C@H]3[C@@]3(CO3)[C@@H](O)[C@@H](OC(=O)C(=CC)CO)[C@H]12 2356389674 DAKOBXVKDSWIQH-USELLYAASA-N 392.404 -0.369 30 1 GBEF COC(=O)CN(C[C@@H](O)[C@@H](NC(C)=O)[C@@H](O)C=O)C(=O)OCc1ccccc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c2cccc(O)c2C(=O)[C@@]23C(=O)[C@@]4(O)C(=O)C(C(N)=O)=C(O)[C@H]2[C@H]4C[C@H]13 2356744437 GXEYCOSBGLBSMQ-HWSMCMNWSA-N 399.355 -0.771 30 1 GBEF NC(=O)CCC(=O)N[C@@H](CCS)C(=O)N[C@H](Cc1ccccc1)C(=O)O 40567987 APUXCHUAQMEIRU-QWHCGFSZSA-N 381.454 -0.131 30 1 GBEF C=C1C(=O)O[C@@H]2[C@H]3C(C)=C[C@@H](O)[C@H]3[C@@](O)(CO)C[C@@H](OC(=O)/C(C)=C/CO)[C@@H]12 40873785 BWFIEPPPOFKOKO-NPUYJLKLSA-N 394.420 -0.385 30 1 GBEF biogenic,in-vitro CC(=C(O)CO)[C@@H]1OC(=O)C=C2[C@]13O[C@@H]3[C@@H]1OC(=O)[C@@H]3[C@H]1[C@@]2(C)[C@@H]1O[C@@H]1[C@@H]3O 2356619590 KSELLDHCFRZLSH-QCXWSHCFSA-N 392.360 -0.880 30 1 GBEF C=C(C)CCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O 2356786163 ZFAHXTAWEOHIAJ-JUAIVUMSSA-N 387.432 -0.991 30 1 GBEF CC(=O)NCC[C@H](F)CNC(=O)CCC(=O)N(O)CC[C@@H](F)CNC(C)=O 2356802970 WPLPEGMOPICTNI-UONOGXRCSA-N 394.419 -0.171 30 1 GBEF C#CCNC(=O)c1ccc2sc([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nc2c1 61897561 JEUPWDSAQBUKKI-BGNCJLHMSA-N 378.406 -0.826 30 3 GBEF CO[C@]12[C@H]3N[C@@H]3CN1C1=C(C(=O)C(OC(C)C)=C(C)C1=O)[C@@H]2COC(N)=O 169310707 VGGQUQHRSOYJSK-SOEFQARXSA-N 377.397 -0.185 30 1 GBEF CO[C@@]12[C@H](COC(=N)O)C3=C(C(=O)C(C)=C(OCCO)C3=O)N1C[C@@H]1[C@H]2[N@]1C 1857536064 NAXADCSPQHIPOL-IFZNUGSKSA-N 393.396 -0.845 30 1 GBEF N/C(=N\[N+](=O)[O-])NCCC[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)NO 45318091 LFVUEMWOKAKPTH-JTQLQIEISA-N 383.321 -0.925 30 1 GBEF CC(=O)/C=C/[C@H]1[C@H](C)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1(C)C 95912739 PSQJFNDYEZJVCU-AYKTVINDSA-N 388.457 -0.640 30 1 GBEF biogenic,in-vitro CCC/C=C/C(=N\OS(=O)(=O)O)S[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O 85772048 HCVFEFUQVMWIGR-PAMHFNGISA-N 387.432 -0.991 30 1 GBEF in-man NC(=O)c1ccc(NC(=O)[C@@H]2CC[C@H]3CN2C(=O)N3OS(=O)(=O)O)cc1 207074591 OCDCHSRUIPIZPX-QWRGUYRKSA-N 384.370 -0.273 30 1 GBEF CC(=O)C=CC1=C(C)[C@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC1(C)C 2356471859 BLQCWBCWZFDGBW-FUZWODELSA-N 386.441 -0.576 30 1 GBEF O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@](S)(CO)O2)cc1I 59226242 IVJNOEOUGMNXHA-MYINAIGISA-N 386.167 -0.961 30 1 GBEF in-vivo CC(=O)NCC[C@@H](F)CNC(=O)CCC(=O)N(O)CC[C@@H](F)CNC(C)=O 2356802971 WPLPEGMOPICTNI-ZIAGYGMSSA-N 394.419 -0.171 30 1 GBEF C[C@H](CC[C@@H]1C(CO)=CC(=O)CC1(C)C)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O 13334006 ZZFQYZCZBBRLTI-FXRIWCMMSA-N 388.457 -0.495 30 1 GBEF in-man CC(C)[C@@H](NC(=O)[C@H](CCS)NC(=O)CCC[C@H](N)C(=O)O)C(=O)O 29556438 WDPVNDRNBJNETA-JBLDHEPKSA-N 377.463 -0.401 30 1 GBEF in-vitro O=C(O)C1=C/C(=C/C=N\[C@@H](CC2=CC(=O)C(=O)C=C2)C(=O)O)C[C@@H](C(=O)O)N1 100202608 DVOFEZJSDVPRON-AFUNOPLTSA-N 388.332 -0.124 30 1 GBEF in-vitro C=CCCC/C(=N/OS(=O)(=O)O)S[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 104863269 XMJFVIGTHMOGNZ-OAYIWYLISA-N 387.432 -0.991 30 1 GBEF O=C(O)CC/C(=N\OC[C@H](NC(=O)COc1ccccc1)C(=O)O)C(=O)O 53683126 LDNKNKRRFZRLIG-HWQJWEFDSA-N 382.325 -0.043 30 1 GBEF in-vivo CC(C)CC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O 257443794 IGFSKYBVOPSATL-PWGGOIGCSA-N 389.448 -0.911 30 1 GBEF endogenous,in-man N#C[C@@H]1CCCN1C(=O)[C@@H](N)CCC(=O)N1CCN(C(=O)C(F)(F)F)CC1 40913366 WRPDQAJCAFNLEZ-RYUDHWBXSA-N 389.378 -0.158 30 1 GBEF C=CC[C@]1(COP(=O)(O)O)O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O 49014435 ZILBAUMADCCNNY-OTMMVIPVSA-N 387.289 -0.917 30 1 GBEF CC(=O)C=C[C@]1(O)[C@@H](C)C[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC1(C)C 2356541330 ISXANBIHUVHPID-QOGHIIBKSA-N 388.457 -0.496 30 1 GBEF OC[C@H]1O[C@@H](n2cnc3c(N[C@H]4C[C@H]5C[C@H]4[C@H]4O[C@H]54)ncnc32)[C@H](O)[C@@H]1O 103116482 NONUAFMNQOSNMV-FFHHTGHRSA-N 375.385 -0.975 30 1 GBEF COC(=O)[C@]12O[C@@H]1CC1(OCCO1)[C@]13O[C@@H]1[C@H](OC)[C@H]1C[C@H]2[C@H]3[C@H]1OC(C)=O 2356609664 JFKCGBJZSXYFJB-NRBVHFRASA-N 396.392 -0.206 30 1 GBEF C=C1C(=O)O[C@@H]2/C=C3/CC[C@]4(O)O[C@]4(C[C@H](O[C@@H](O)C(=C)CO)[C@H]12)[C@H](O)OC3 100003172 WJDSJWRYKZWBFS-SOPIUHDGSA-N 396.392 -0.747 30 1 GBEF biogenic,in-vitro CC(=O)/C=C/C1=C(C)[C@H](O)[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)CC1(C)C 14587686 BLQCWBCWZFDGBW-IKXDVCDUSA-N 386.441 -0.576 30 1 GBEF endogenous,in-man C=C(CO[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@H]1Cc2cc(C(C)=O)ccc2O1 257548367 TTWVIHLNMJFBMC-BPCAWRKVSA-N 380.393 -0.435 30 1 GBEF endogenous,in-man C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CCO)C[C@]1(CO1)[C@@H]1[C@H](O)[C@@H]3O[C@]3(C)[C@@H]12 2356761407 FGUYAMCTGOJAHQ-YKEYSAJTSA-N 392.404 -0.128 30 1 GBEF CC1=C[C@H]2O[C@H]3[C@@H](O)[C@@H](O)[C@](C)([C@]34CO4)[C@@]2(CO)C[C@@H]1OC(=O)CC(C)(C)O 36400817 FVUXHXRZJMFQJL-MXDLRSKGSA-N 398.452 -0.334 30 1 GBEF in-man N#Cc1cc2nc(CC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O)[nH]c2cc1C#N 587218802 IMQDSMRWEVOQOY-QWRGUYRKSA-N 384.352 -0.390 30 1 GBEF CC1=C[C@@H]2O[C@H]3[C@H](O)[C@H](O)[C@@](C)([C@]2(CO)C[C@@H]1OC(=O)CC(C)(C)O)[C@]31CO1 257420524 FVUXHXRZJMFQJL-APDUYDNBSA-N 398.452 -0.334 30 1 GBEF endogenous,in-man CC(=O)C=C[C@]1(O)C(C)(C)CCC[C@@]1(C)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356495530 UUBHXYINEPOWQI-KHCQEIDKSA-N 388.457 -0.352 30 1 GBEF N#Cc1cc(N/C(=N\O)c2nonc2NCCNS(N)(=O)=O)ccc1F 113211634 YAABBATUCXBGBR-UHFFFAOYSA-N 384.353 -0.467 30 1 GBEF CC(C)C(=O)O[C@H]1C[C@@](C)(O)[C@@]23O[C@@H]2[C@H](O)[C@@](C)(O)[C@@H]3[C@H]2OC(=O)[C@@H](C)[C@H]12 238757207 FWGYSXFXRHTSJT-JKEBHUFOSA-N 384.425 -0.234 30 1 GBEF C[C@H](O)C=C[C@@]12O[C@]1(C)C[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)CC2(C)C 2356565987 SMBCGBWABYMHIN-ZHZWOEAWSA-N 388.457 -0.544 30 1 GBEF O=C(NCCC1CCNCC1)[C@@H]1CC[C@H]2CN1C(=O)N2OS(=O)(=O)O 207135875 KKHDUCVJQRNMNI-RYUDHWBXSA-N 376.435 -0.505 30 1 GBEF O=C1C=C[C@H](O)[C@]23O[C@]12C1(Oc2cccc4cccc(c24)O1)[C@H](O)[C@@H](O)[C@@H]3O 2356574307 VECNRBBJPZNVDG-NQSSWNEJSA-N 384.340 -0.589 30 1 GBEF CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCC4CC4)C3=O)N1C[C@H]1N[C@H]12 58666033 ULWXQENCZOSGIK-FCRXOZLKSA-N 389.408 -0.183 30 1 GBEF 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N#Cc1nc(Cl)cc2nc(C[C@@H](N)C(=O)N[C@H](CCC(=O)O)C(=O)O)[nH]c12 587216974 ABSIMKGXAFOAOP-RNFRBKRXSA-N 394.775 -0.213 30 1 GBEF C[C@@H]1O[C@H](Oc2cc(C=NO)nc(-c3ccccn3)c2O)[C@H](O)[C@@H](O)[C@H]1O 2356715890 VLTBGTTZNLJBHR-KKXSDYMESA-N 377.353 -0.136 30 1 GBEF OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4C[C@H]5C[C@H]4[C@H]4O[C@H]54)ncnc32)[C@H](O)[C@@H]1O 103116489 NONUAFMNQOSNMV-NAYTVFSNSA-N 375.385 -0.975 30 1 GBEF CC(=O)/C=C/C1=C(C)[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)CC1(C)C 14587689 XSVHCRJRFKFCSN-JYOPESADSA-N 386.441 -0.576 30 1 GBEF CC(=O)C=C[C@@]12O[C@@]1(C)C[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)CC2(C)C 2356426268 RZPOXAOUEYNXNO-ZGKUESCTSA-N 386.441 -0.336 30 1 GBEF CCC(/C=N/Nc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1)CC 12405484 UFHNFJAZSMXCLU-AYSLJPDLSA-N 379.421 -0.146 30 1 GBEF CC(=O)NC[C@@H](F)CCNC(=O)CCC(=O)NC[C@@H](F)CCN(O)C(C)=O 2356799008 TWIFYSWCKXPFFG-KBPBESRZSA-N 394.419 -0.171 30 1 GBEF NCCC[C@@H](NC(=O)c1cccc(O)c1O)C(=O)N[C@@H]1CCCN(O)C1=O 13412820 WRZPMVMHSJTCJE-VXGBXAGGSA-N 380.401 -0.569 30 1 GBEF biogenic COC(=O)CN(C[C@H](O)[C@H](NC(C)=O)[C@H](O)C=O)C(=O)OCc1ccccc1 5851381 GNURKGQKXGWCSC-UXLLHSPISA-N 396.396 -0.776 30 1 GBEF C[C@H](/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 95915011 RIUMIKAUMHZQMP-CKVGSDHQSA-N 388.457 -0.544 30 1 GBEF biogenic,in-vitro CC1(COC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)CCNCC1 96168666 YLUVXQUMONCKGB-MNOVXSKESA-N 377.419 -0.078 30 1 GBEF C[C@H](O)/C=C/[C@]12O[C@@]1(C)C[C@@H](O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)CC2(C)C 85700643 SMBCGBWABYMHIN-BAWGJPFPSA-N 388.457 -0.544 30 1 GBEF in-man COC1=C(CC(C)C)C(=O)C2=C(C1=O)[C@H](COC(N)=O)[C@@]1(O)[C@@H]3[C@H](CN21)N3C 38150116 XUNWXSGYDHBPMW-XKLGILEDSA-N 391.424 -0.249 30 1 GBEF CCNC(=O)OC[C@H]1C2=C(C(=O)C(C)=C(N)C2=O)N2C[C@@H]3[C@@H](N3C)[C@@]12OC 195495543 IKZZDSVQVJQNSV-RLRFVNGWSA-N 376.413 -0.658 30 1 GBEF CO[C@@]12[C@H](COC(=N)O)C3=C(C(=O)[C@H](C)C4(OCCO4)C3=O)N1C[C@H]1[C@@H]2[N@]1C 1857567942 WYDOZSKHEOINNA-RXXPXEPYSA-N 393.396 -0.748 30 1 GBEF CCC[C@H](C)C(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356726786 WAHYFTSIANELBK-FNBULKLFSA-N 389.448 -0.911 30 1 GBEF C[C@@H]1CC(=CCO)C(=O)O[C@H]2CCN(C)CC=C(COC(=O)[C@@]1(C)O)C2=O 2356332294 DJXQRYTVVBNRKB-YFROIQMUSA-N 381.425 -0.018 30 1 GBEF CONc1nc(C#Cc2cccnc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 34800870 XQAKVNKMDSEKNH-XKLVTHTNSA-N 398.379 -0.794 30 1 GBEF in-vivo CC(=O)/C=C(O)/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c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c1nc(C#Cc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 13475052 QPMWMOJXQPUBBF-BGIGGGFGSA-N 381.392 -0.121 30 1 GBEF C[C@H](/C=C\[C@H]1C(CO)=CC(=O)CC1(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 238784597 AURHKHAKYLTFJN-GNZXQZLGSA-N 386.441 -0.719 30 1 GBEF CCCCCCCC(=O)O[C@H](CO)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O 263614579 NNHSWMTXJFHTRP-XUGNVDHISA-N 380.434 -0.933 30 1 GBEF in-vitro C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CCO)C[C@]1(CO1)[C@@H]1[C@H](O)[C@@H]3O[C@@]3(C)[C@@H]12 2356761406 FGUYAMCTGOJAHQ-HLDVRSIZSA-N 392.404 -0.128 30 1 GBEF CC1=CC(=O)[C@@H](O)[C@@]2(C)[C@H]1C[C@H]1OC(=O)C[C@H]3[C@]4(C)OC[C@]13[C@@H]2[C@@H](O)[C@@H]4O 96085513 RIJRPXOHKGHZPR-SEAJDPHJSA-N 378.421 -0.039 30 1 GBEF in-vitro C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)[C@H](OC(=O)C(C)=CC)C(C)=C1[C@H](O)[C@@H]3O[C@@]3(C)[C@]12O 2356761859 IZNPWBVEDXDONY-CUZQCQGYSA-N 392.404 -0.084 30 1 GBEF C#CCO[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 136509755 HKGFUJKLPCRVFW-NRKLIOEPSA-N 386.353 -0.281 30 1 GBEF biogenic N/C(=N\[N+](=O)[O-])NCCC[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)NO 45299289 RPBMUZJLIZEHEZ-JTQLQIEISA-N 383.321 -0.925 30 1 GBEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C=O)([C@@H](O)[C@H](O)[C@H](O)CO)N1 587830174 BZKCDWZLEOKWLT-CRUNXHTBSA-N 392.221 -0.408 30 1 GBEF CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O 72178136 TVQWXBHTLUACAG-KKUMJFAQSA-N 382.461 -0.347 30 1 GBEF O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C#CC#Cc1ccc([N+](=O)[O-])cc1 84712572 WLOUVANCUFJMSL-GVDBMIGSSA-N 397.343 -0.511 30 1 GBEF C=C(S)[C@H](NC(=O)CCC[C@H](N)C(=O)O)C(=O)O[C@@H](C(=O)O)[C@H](C)CO 103560140 FZALWIBTYQBPKC-NYBSVBNRSA-N 392.430 -0.878 30 1 GBEF in-vitro CC(=O)C=C[C@]12O[C@@]1(C)C[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)CC2(C)C 2356426266 RZPOXAOUEYNXNO-CMDOPJFWSA-N 386.441 -0.336 30 1 GBEF CSC[C@H](OC(=O)[C@H](CS)NC(=O)CCC[C@H](N)C(=O)O)C(=O)O 58649709 ZBJXRZZOCYDPEK-CIUDSAMLSA-N 382.460 -0.657 30 1 GBEF in-vitro CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OC4CC4)C3=O)N1C[C@H]1N[C@H]12 253852786 NJXODWXDDNVYKT-WJQNRWOOSA-N 375.381 -0.431 30 1 GBEF C[S@+](CC[C@H](N)C(=O)O)CC1=C[C@H](O)[C@H](n2cnc3c(N)ncnc32)O1 2356347279 MHBGWOSNAWVXRM-KVVABEQRSA-O 381.438 -0.768 30 1 GBEF C[C@@H](C=C[C@@H]1C(CO)=CC(=O)CC1(C)C)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356548690 AURHKHAKYLTFJN-DIFXXYLESA-N 386.441 -0.719 30 1 GBEF C=C1[C@H](O)[C@]23C[C@@]1(O)[C@@H](O)C[C@@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)O 100782349 JMGSTZUVIHCAAA-DGAVZSFASA-N 380.393 -0.807 30 1 GBEF endogenous,in-man C=C1C(=O)[C@@]23[C@H](O)[C@H]1[C@H](O)C[C@@H]2[C@@]12CCC[C@](C)(CO)[C@H]1[C@@H](O)[C@@]3(O)OC2 2356506975 NOVRYKYVZQRRGY-UGHBWLSZSA-N 380.437 -0.652 30 1 GBEF CC(=O)N[C@@H](C(=O)NCCc1ccccc1)[C@H]1C[C@H](C(=O)O)C[C@@H]1N=C(N)N 29558590 KCKYNOWDDSHDIY-YHUYYLMFSA-N 389.456 -0.397 30 1 GBEF N#C[C@@H]1CSCN1C(=O)CN(N)C1CCN(C(=O)N2CCOCC2)CC1 36414287 HDDLUBKIYWOFHU-CQSZACIVSA-N 382.490 -0.496 30 1 GBEF O=C(/C=C/c1ccc2cccc(O)c2n1)C[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O 72170674 LGDAYNKUTUZAOD-LVQIYFPLSA-N 375.377 -0.245 30 1 GBEF CCCOCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)c2n1 26509158 QKIDAIOPJCZWLU-KEAXFYSCSA-N 377.401 -0.812 30 1 GBEF N#Cc1ccc(C(=O)c2cnc(N[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)s2)cc1 96908979 MRNYEWFTMBRRKO-DMHMKPBJSA-N 391.405 -0.542 30 1 GBEF CCC/C=C/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 257432623 HCVFEFUQVMWIGR-NQMLCPPFSA-N 387.432 -0.991 30 1 GBEF endogenous,in-man CC[C@H](C)CC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O 2356676418 SPOQDEMWLUGCEW-RRUSDASESA-N 389.448 -0.911 30 1 GBEF NCCCNCCCCNC(=O)COC(=O)NCCCCCCN=C(N)N 26732368 MNHFSMYEWLVZQX-UHFFFAOYSA-N 387.529 -0.619 30 1 GBEF CC[C@@H](C)C/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 38792116 SPOQDEMWLUGCEW-PECHITBASA-N 389.448 -0.911 30 1 GBEF in-vitro O=C(OCCC1CCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O 96168665 XKNAWQSFSZRWHU-NEPJUHHUSA-N 377.419 -0.078 30 1 GBEF CC(=O)C=C[C@@H]1[C@@H](C)[C@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC1(C)C 2356618971 PSQJFNDYEZJVCU-JBXYQUBXSA-N 388.457 -0.640 30 1 GBEF O=C1C=CC(=C(O)OC[C@H]2O[C@H]([n+]3cccc(C(=O)O)c3)[C@H](O)[C@@H]2O)C=C1 473123207 LENHVODFBAESBM-FPCVCCKLSA-O 376.341 -0.227 30 1 GBEF C=C1CS[C@@H]([C@H](C=O)NC(=O)/C(=N\OC)c2csc(N)n2)N=C1C(=O)O 584905535 NRYMPLKBKFIWQC-YWJYJOAJSA-N 397.438 -0.086 30 1 GBEF in-vitro CC(=O)C=C[C@@]12O[C@]1(C)C[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)CC2(C)C 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C[C@@H]1CC(=O)C2=C(C[C@H](O)[C@]3(O)[C@H](O)c4c(O)cccc4C(=O)[C@]23O)[C@@H]1O 2356317090 OXERJKWWIZWKLQ-MPXUPNRISA-N 376.361 -0.885 30 1 GBEF C[C@@H](O)/C=C/[C@@]12O[C@@]1(C)C[C@@H](O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)CC2(C)C 104356303 SMBCGBWABYMHIN-FJPQIXPOSA-N 388.457 -0.544 30 1 GBEF in-man C=C1[C@@H]2CC[C@H]3[C@@]45CO[C@](O)([C@@H](O)[C@@H]4[C@](C)(CO)CC[C@H]5O)[C@@]3([C@@H]1O)[C@@H]2O 255221937 JVUNNAVCBNLWTO-MHEWNVOKSA-N 382.453 -0.860 30 1 GBEF OC[C@H]1O[C@H](n2cnc3c(NC[C@H]4C[C@@H]5C[C@@H]4[C@@H]4O[C@H]45)ncnc32)[C@H](O)[C@@H]1O 195333249 RWMBZTDTAYLHFB-ZJBLNLELSA-N 389.412 -0.727 30 1 GBEF C=C[C@H]1[C@H](O[C@@H]2O[C@](C)(CO)[C@H](O)[C@@H](O)[C@H]2O)OC=C2C(=O)O[C@@H](C)C[C@H]21 59586052 HQHAUQRVWKIINB-WTZPVYJTSA-N 386.397 -0.813 30 1 GBEF biogenic,in-vitro C=C(CO)C(=O)O[C@H]1C[C@]2(C)[C@H](C(=O)CC[C@H]2O)[C@@H](O)[C@@H]1C(=C)C(=O)OC 238759252 VGAJNILINWUWOP-QHJVRGJGSA-N 382.409 -0.097 30 1 GBEF 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O=C(O)C1=N[C@@H](C(=O)O)CC(C=CN2C3=CC(=O)C(=O)C=C3C[C@H]2C(=O)O)=C1 2356629940 WAVPHGICHZOYMQ-YPMHNXCESA-N 386.316 -0.070 30 1 GBEF CCCCC[C@@H](O)C#Cc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 12405371 LEGBYFGNEIANHI-ADUAKINBSA-N 391.428 -0.687 30 1 GBEF CC1=C[C@@H]2O[C@H]3[C@H](O)[C@H](O)[C@@](C)([C@]2(CO)C[C@H]1OC(=O)CC(C)(C)O)[C@@]31CO1 257420525 FVUXHXRZJMFQJL-GZGHTXFXSA-N 398.452 -0.334 30 1 GBEF endogenous,in-man CO[C@@]12[C@H](COC(=N)O)C3=C(C(=O)C(C)=C(NCCS)C3=O)N1C[C@H]1N[C@H]12 473234853 COKNNHGNZPVVTQ-KGRIVZMOSA-N 394.453 -0.676 30 1 GBEF CC(=O)NC1=CC(=O)c2cc(O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(C)cc2C1=O 1857752689 SOCBGYMGWFKUEZ-LMHMEABLSA-N 391.376 -0.400 30 1 GBEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C=O)([C@@H](O)[C@H](O)[C@H](O)CO)N1 587830926 GAAPNKIQPQOCRG-PITGVPIRSA-N 392.221 -0.408 30 1 GBEF C=CCn1c(O)c(/C(C)=N/CCN2CCN(C(=S)NC)CC2)c(O)nc1=O 1779667070 AQBAAQPBMFACJU-XDHOZWIPSA-N 394.501 -0.229 30 1 GBEF COc1c(O)cc(/C=C/C(=O)C[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc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in-man C[C@@H](CN)CNCCCCNC(=O)CC(=O)NCCCCCCN=C(N)N 27526224 IXWREPNRURCAIQ-HNNXBMFYSA-N 385.557 -0.593 30 1 GBEF CC1(C)CC(=O)C=C2C[C@](O)(CO[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CC[C@H]21 2356541422 SWGGTUZFSFFJJQ-HQERQYKXSA-N 386.441 -0.741 30 1 GBEF CCCCC/C(=N\OS(=O)(=O)O)S[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 14649504 HWFSIYKVSPYQJX-IFAVOHOXSA-N 389.448 -0.767 30 1 GBEF endogenous,in-man CC(=O)/C=C/[C@@]12O[C@]1(C)C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC2(C)C 38723810 RZPOXAOUEYNXNO-VLSJDARNSA-N 386.441 -0.336 30 1 GBEF COC(=O)C1CCN(CC(=O)Nc2ccc(S(=O)(=O)N=C(N)N)cc2)CC1 73129781 MLWVZCQUXQHGHH-UHFFFAOYSA-N 397.457 -0.528 30 1 GBEF C[C@H](/C=C/[C@@]12O[C@@]1(C)C[C@@H](O)CC2(C)C)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 100826570 RIUMIKAUMHZQMP-KQXVJUPNSA-N 388.457 -0.544 30 1 GBEF endogenous,in-man CON=C(C(=O)N[C@H]1C(=O)N2C(C(=O)O)=CCS[C@@H]12)c1c[nH]c(=N)s1 2356833915 JYMYFOQORDMWJK-KWQFWETISA-N 383.411 -0.725 30 1 GBEF OC[C@H]1O[C@H](n2cnc3c(NC[C@@H]4C[C@@H]5C[C@@H]4[C@@H]4O[C@@H]45)ncnc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c1c(N)n(CCOC)c2nc(C#C[C@@](C)(O)COC)ccc2c1=O 96168456 LAOMWUNXRATFIW-LJQANCHMSA-N 388.424 -0.266 30 1 GBEF CC1=CC(=O)[C@@H](O)[C@@]2(C)[C@H]1C[C@H]1OC(=O)C[C@H]3[C@@H](C)[C@@H](O)[C@H](O)[C@H]2[C@]31CO 238782319 LJFUYRFBAVXLSK-HMQKOHLWSA-N 380.437 -0.199 30 1 GBEF CCCc1ccc(C#Cc2nc(C(N)=O)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)n2)cc1 45318661 CPBDNJMZJSGPMZ-NVQRDWNXSA-N 386.408 -0.659 30 1 GBEF C[C@@H](/C=C/[C@@]12O[C@]1(C)C[C@H](O)CC2(C)C)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 238747906 RIUMIKAUMHZQMP-MNUXXVLHSA-N 388.457 -0.544 30 1 GBEF C#CCNC(=O)[C@@H]1C[C@H](O)[C@H](O)[C@H]2NC(=S)N(c3ccc(N(C)C)cc3)[C@H]21 2356814283 BZNHPEBRAFFXFK-XAJHFOFHSA-N 388.493 -0.325 30 1 GBEF CCNC(=O)OC[C@@H]1C2=C(C(=O)C(C)=C(N)C2=O)N2C[C@@H]3[C@H](N3C)[C@]12OC 102955941 IKZZDSVQVJQNSV-BEOXCUBYSA-N 376.413 -0.658 30 1 GBEF O=C1C[C@@H](O)[C@H](O)[C@@]23O[C@@]12C1(Oc2cccc4cccc(c24)O1)[C@@H]1O[C@@H]1[C@@H]3O 238736660 AEHDWPXNIOFWQB-XIZHOQIMSA-N 384.340 -0.348 30 1 GBEF C=CCSc1ncnc2c1c1c(N)ncnc1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 49125963 LANPVQQSSISUGN-SUGPNEFASA-N 390.425 -0.154 30 1 GBEF O=C(N[C@H]1CCCNC[C@H]1F)[C@@H]1CC[C@H]2CN1C(=O)N2OS(=O)(=O)O 473220668 TVTNYRVZKCCMSJ-VLEAKVRGSA-N 380.398 -0.804 30 1 GBEF CC(=O)OC[C@]12[C@H](O)[C@H](O)C(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@]12CO2 5497707 ARKWUSFUCGIADI-LQTPHHOGSA-N 398.408 -0.934 30 1 GBEF CN(C)CC#Cc1ccc([C@@H]2[C@@H](CO)N3C(=O)CN(C(=O)CN(C)C)C[C@H]23)cc1 95797233 PODBPCCRVPZCDI-KNKQGSTJSA-N 398.507 -0.341 30 1 GBEF C[C@@H](O)/C=C/[C@@]12O[C@@]1(C)C[C@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)CC2(C)C 100255983 SMBCGBWABYMHIN-PVVOVSPLSA-N 388.457 -0.544 30 1 GBEF endogenous,in-man CC(C)C[C@H](C(=O)NO)C(=O)N[C@H](CC(N)=O)C(=O)NCc1ccccc1 27090437 QEYWSMACTZFJQM-UONOGXRCSA-N 378.429 -0.169 30 1 GBEF C=C1[C@H](O)[C@@]23C[C@@]1(O)CC[C@@H]2[C@@]12C[C@H](O)[C@H](O)[C@@](C)(C(=O)O1)[C@@H]2[C@@H]3C(=O)O 257561970 VCYXZJKAYAIMDV-QNMRPIQOSA-N 380.393 -0.807 30 1 GBEF endogenous,in-man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c2cc(O[C@@H]3O[C@H](C)[C@H](O)[C@@H](O)[C@@H]3O)c(C)cc2C1=O 2356335083 SOCBGYMGWFKUEZ-LLBCETILSA-N 391.376 -0.400 30 1 GBEF CC1=C(C=C[C@H](C)O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C(C)(C)C[C@H](O)C1=O 2356579356 ZZMRRHANYHOIDL-GGMNCLIJSA-N 386.441 -0.576 30 1 GBEF N#C[C@H](O[C@H]1O[C@H](COC(=O)CC(=O)O)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1 2356603946 PVHNKNVHZLHWEL-WAQNYTCCSA-N 381.337 -0.907 30 1 GBEF CC(=O)C=C[C@@]1(O)[C@@H](C)C[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC1(C)C 2356541325 ISXANBIHUVHPID-MZTVIPJQSA-N 388.457 -0.496 30 1 GBEF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CCO)C[C@]1(CO1)[C@@H]1[C@H](O)[C@@H]3O[C@@]3(C)[C@H]12 2356761404 FGUYAMCTGOJAHQ-CEUHPVQQSA-N 392.404 -0.128 30 1 GBEF CC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C=O 27331420 OSANQLDCWPITIN-JURCDPSOSA-N 380.445 -0.803 30 1 GBEF C#C[C@]1(CO)O[C@@H](n2cc(I)c(N)nc2=O)C[C@H]1O 27519380 UBGAEGHOQMUOPI-SOCHQFKDSA-N 377.138 -0.926 30 1 GBEF CCNC(=O)[C@H]1O[C@H](n2cnc3c(N)nc(C#Cc4ccco4)nc32)[C@@H](O)[C@@H]1O 29244608 YGJTXZLLALEEMC-NUXNZHGMSA-N 398.379 -0.843 30 1 GBEF COC(=O)[C@@]1(O)C=C(C)C2=CC(=O)[C@@]34CO[C@]5(C)[C@@H](OC(=O)[C@@H]53)[C@H](O)[C@@H]4[C@]21C 95915008 LHUSSIYFBNCANU-HSVUOORVSA-N 390.388 -0.327 30 1 GBEF biogenic,in-vitro C[C@H](CN)CNCCCCNC(=O)CC(=O)NCCCCCCN=C(N)N 27526226 IXWREPNRURCAIQ-OAHLLOKOSA-N 385.557 -0.593 30 1 GBEF C#C[C@H](CC(=O)O)NC(=O)Cn1cnc2ccc(N3CCNCC3)cc2c1=O 13760124 RMVUSORNGNKVTC-CYBMUJFWSA-N 383.408 -0.601 30 1 GBEF C#CC/N=C1/C(=O)C2=C(C(O)=C1C)N1C[C@@H]3[C@@H](N3C)[C@]1(OC)[C@H]2COC(N)=O 101364975 VGTNPVCAYIAHNC-UEIKBGAKSA-N 386.408 -0.205 30 1 GBEF C#CCNC(=O)[C@@H]1C[C@H](O)[C@H](O)[C@@H]2NC(=S)N(c3ccc4c(c3)OCO4)[C@@H]12 2356859838 TYYXHVISLGGYRS-GXZBSRFJSA-N 389.433 -0.662 30 1 GBEF Cc1cc2ncc(C(=O)NCC(C)(C)NCC(=O)N3CCC[C@H]3C#N)c(=O)n2[nH]1 169725324 KTOQVDYNVULFMN-ZDUSSCGKSA-N 399.455 -0.056 30 1 GBEF COc1cc(OC)c(/C=C/C(=O)C[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(OC)c1 72172203 IMBJTFINWHTJGT-UZUIMBMUSA-N 398.408 -0.473 30 1 GBEF OC[C@H]1O[C@@H](n2cnc3c(N[C@H]4C[C@@H]5C[C@H]4[C@@H]4O[C@H]54)ncnc32)[C@H](O)[C@@H]1O 169298953 NONUAFMNQOSNMV-UCTYGBPISA-N 375.385 -0.975 30 1 GBEF CC[C@H](C)[C@H](N)c1cn([C@@H](CCCN=C(N)N)C(=O)N2CCNCC2)nn1 36386746 IMRTUAIXBWRFPD-QEJZJMRPSA-N 379.513 -0.650 30 3 GBEF C/N=C(/NCc1cccc(-c2csc(N=C(N)N)n2)n1)NS(C)(=O)=O 13600825 HNIGZPAWCHAWIU-UHFFFAOYSA-N 382.475 -0.265 30 1 GBEF CC(=O)/C=C/[C@@]1(O)C(C)(C)CCC[C@@]1(C)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 238735168 UUBHXYINEPOWQI-XBFCOMNYSA-N 388.457 -0.352 30 1 GBEF CCCCC#Cc1cn([C@@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O 28770952 GQWHVTJRYQMQQT-XQQFMLRXSA-N 388.313 -0.164 30 1 GBEF CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 238740755 SWYRVCGNMNAFEK-WENAFLHNSA-N 386.441 -0.576 30 1 GBEF C=CCNC(=O)CN(CC(=O)O)[C@@H]1CCCC[C@@H]1N(CC(=O)O)CC(=O)O 22860210 GWNSLWNJAOEULA-OLZOCXBDSA-N 385.417 -0.542 30 1 GBEF CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCO[C@H]12)c1csc(N)n1 40632207 HWNLIAHOALCDSF-KOEAAYOMSA-N 381.370 -0.882 30 1 GBEF O=C(O)C1=N[C@H](C(=O)O)CC(C=CN2C3=CC(=O)C(=O)C=C3C[C@@H]2C(=O)O)=C1 2356629939 WAVPHGICHZOYMQ-WCQYABFASA-N 386.316 -0.070 30 1 GBEF C[C@H](CC[C@@H]1C(CO)=CC(=O)CC1(C)C)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356555571 ZZFQYZCZBBRLTI-IRCGDZLESA-N 388.457 -0.495 30 1 GBEF 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CC(=O)C=C[C@@H]1[C@H](C)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)CC1(C)C 2356654432 VJHCLQUCAIYCLJ-LJPOCDNESA-N 388.457 -0.640 30 1 GBEF C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2O)[C@]12[C@H](O)CCC(C)(C)[C@H]1[C@H](O)[C@]3(O)O[C@H]2O 101130654 BTWFVPFIPDEZTE-DKUZYOITSA-N 380.437 -0.306 30 1 GBEF CO[C@]12[C@H]3N[C@H]3CN1C1=C(C(=O)C(OCC3CC3)=C(C)C1=O)[C@@H]2COC(N)=O 169323993 ULWXQENCZOSGIK-IUFNKTFRSA-N 389.408 -0.183 30 1 GBEF CC1(C)[C@H]2O[C@H]2[C@H]2[C@](C)(O)[C@@H]3CC[C@@H]4[C@@H](O)[C@]3(C[C@@]4(C)O)[C@H](O)[C@@H](O)[C@@]21O 255204679 CXADZAJRFGHWTE-DAPLQTRGSA-N 384.469 -0.845 30 1 GBEF CNc1nc(C#Cc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O 26978282 QPMWMOJXQPUBBF-XXHPDZBISA-N 381.392 -0.121 30 1 GBEF in-vitro COC1=CC(=O)[C@@H]2C[C@H]3OC(=O)C[C@H]4[C@](C)(O)[C@H](O)[C@@H](O)[C@H]([C@@]2(C)C1=O)[C@@]34C 238774837 LYWFBBUSPUTCNA-MMCOPDDKSA-N 394.420 -0.265 30 1 GBEF CC(=O)C=CC1=C(C)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)CC1(C)C 2356385328 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C=C(C(=O)O[C@@H]1C[C@@]2(C)[C@H]([C@@H](CO)CC[C@H]2O)[C@@H]2OC(=O)C(=C)[C@H]21)[C@H](O)CO 2356760000 RJUDPZVUPTWQOS-AUYDAGNDSA-N 396.436 -0.305 30 1 GBEF CC(C)C[C@H](C(=O)NO)C(=O)N[C@@H](CC(N)=O)C(=O)NCc1cccc(N)c1 13528382 LYVDOPZAZLWTSE-KBPBESRZSA-N 393.444 -0.587 30 1 GBEF CCCCCCCCn1c(=O)[nH]c2c(ncn2[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=N 101997767 RYGUJDHZRCGGQS-GDLHICMESA-N 395.460 -0.022 30 1 GBEF C=C1[C@@H]2CC(=O)O[C@@H]3C[C@H]4C(C)=C[C@H](O)[C@@H](O)[C@]4(C)[C@@H]4[C@]23CO[C@@]4(O)[C@@H]1O 5964491 RSGAOKBKALIZEE-UBJSMSQJSA-N 378.421 -0.122 30 1 GBEF CC1=CC(=O)[C@H](O)[C@]2(C)[C@@H]1C[C@@H]1OC(=O)C[C@@H]3[C@](C)(O)[C@H](O)[C@H]4OC[C@@]13[C@H]42 2356677603 GCPUJPYJZNWCOQ-LUADPFHASA-N 378.421 -0.039 30 1 GBEF O=C[C@H](O)[C@H](O)[C@H](O)COc1cc(CO)cc2c1C(=O)c1ccccc1C2=O 16892223 UYKVHRDZCLQKBM-MDOVXXIYSA-N 386.356 -0.385 30 1 GBEF C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(C)=C/C)[C@@H](O)[C@]1(CO1)[C@@H]1[C@H](O)[C@H]3O[C@@]3(C)[C@H]21 255224518 KWYVXONPRBRJGO-SSERIOOESA-N 392.404 -0.130 30 1 GBEF biogenic CO[C@]1(C)C(=O)[C@](O)(C=O)C(C)=C2C(=O)C=CC(=O)O[C@H](C)[C@H](O)[C@@H]3O[C@H]3[C@@H]21 2356716182 FUDHTBJIPBKNHA-RKHNMURYSA-N 394.376 -0.964 30 1 GBEF OC[C@@H]1O[C@@H](O/N=C/c2cc(Br)ccc2O)[C@H](O)[C@@H](O)[C@@H]1O 28523254 SVRKIJJTFJFJJB-VOYDZACOSA-N 378.175 -0.695 30 1 GBEF CCC/C=C/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 14649419 HCVFEFUQVMWIGR-UKRNNWJRSA-N 387.432 -0.991 30 1 GBEF endogenous,in-man CC(=O)O[C@@H]1C2=C(C3=C(C(=O)c4c(O)cccc4C3=O)[C@@H]2N[N])[C@H](O)[C@H]2O[C@]12C 2356837374 LJSCSVKTDMTXCV-IGGMLHCZSA-N 396.355 -0.216 30 1 GBEF C[C@H](CCN)NCCCCNC(=O)CC(=O)NCCCCCCN=C(N)N 27526727 UDZNVIXILNJUHR-OAHLLOKOSA-N 385.557 -0.450 30 1 GBEF CO[C@@]12[C@H](COC(=N)O)C3=C(C(=O)C(C)=C(OCCO)C3=O)N1C[C@@H]1[C@@H]2[N@@]1C 1857536065 NAXADCSPQHIPOL-VEDONDGRSA-N 393.396 -0.845 30 1 GBEF C[C@H](O)CC[C@H]1C(CO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)=CC(=O)CC1(C)C 2356458864 UYNYLGFPCBCXQG-BFDFRTJOSA-N 388.457 -0.495 30 1 GBEF CC1(C)CC(=O)C=C2C[C@@](O)(CO[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CC[C@H]21 2356541430 SWGGTUZFSFFJJQ-ZTDBZHHOSA-N 386.441 -0.741 30 1 GBEF C[C@H](C=C[C@@H]1C(CO)=CC(=O)CC1(C)C)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356548691 AURHKHAKYLTFJN-IRCGDZLESA-N 386.441 -0.719 30 1 GBEF CS[C@@H](C)[C@@H](NC(=O)[C@H](CS)NC(=O)CCC[C@H](N)C(=O)O)C(=O)O 98209162 STWWPNPLTMLLPP-FTYOSLGDSA-N 395.503 -0.696 30 1 GBEF in-vitro CO[C@]12[C@H]3N[C@@H]3CN1C1=C(C(=O)C(OC3CC3)=C(C)C1=O)[C@@H]2COC(N)=O 168447016 NJXODWXDDNVYKT-SOEFQARXSA-N 375.381 -0.431 30 1 GBEF CCOC(=O)[C@H](C#N)[C@]1(C(=O)OCC)N[C@@H](C(=O)O)Cc2c1nn(C)c2C 962706938 HBYAOADHHWTQSV-JKDFXYPNSA-N 378.385 -0.211 30 1 GBEF CS(=O)(=O)Nc1ccc2c(c1)N(S(C)(=O)=O)C[C@H]2COS(C)(=O)=O 1645437 HUJGJFIBCZYFIW-VIFPVBQESA-N 398.484 -0.103 30 1 GBEF CC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](C=O)OC(C)=O 13533159 UAOKXEHOENRFMP-FZKCQIBNSA-N 390.341 -0.525 30 1 GBEF in-vitro C[C@H](O)/C=C/[C@]12O[C@]1(C)C[C@@H](O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)CC2(C)C 257542992 SMBCGBWABYMHIN-AIYOQZIKSA-N 388.457 -0.544 30 1 GBEF endogenous,in-man N#Cc1cc2nc(CC[C@@H](NC(=O)[C@H](N)CC(=O)O)C(=O)O)[nH]c2cc1C#N 587218798 IMQDSMRWEVOQOY-GHMZBOCLSA-N 384.352 -0.390 30 1 GBEF CO[C@@]12[C@H](COC(=N)O)C3=C(C(=O)[C@H](C)C4(OCCO4)C3=O)N1C[C@H]1[C@@H]2[N@@]1C 1857567941 WYDOZSKHEOINNA-RXBVATQKSA-N 393.396 -0.748 30 1 GBEF C#CCNC1=C(C)C(=O)C2=C(C1=O)[C@H](COC(=N)O)[C@@]1(OC)[C@H]3[C@@H](CN21)[N@]3C 1857627496 XKGGUIJGEOKAPP-NFLIGJQASA-N 386.408 -0.631 30 1 GBEF CNc1nc(C#Cc2ccccc2)nc2c1ncn2[C@H]1O[C@H](CO)[C@H](O)[C@@H]1O 26978291 QPMWMOJXQPUBBF-OYWVLEMYSA-N 381.392 -0.121 30 1 GBEF in-vitro CO[C@]12[C@H](COC(=O)NCCO)C3=C(C(O)=C(C)C(=N)C3=O)N1C[C@H]1N[C@H]12 299881657 OJZLBMUSOBFVCM-GPJLEFBOSA-N 378.385 -0.978 30 1 GBEF CC1=C(C=C[C@@H](C)O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C(C)(C)C[C@H](O)C1=O 2356579357 ZZMRRHANYHOIDL-MWPLSXKNSA-N 386.441 -0.576 30 1 GBEF COc1ccc(C(=O)N[C@@H](CCCN/C(N)=N/[N+](=O)[O-])C(=O)NO)cc1OC 45285260 JCXXZCMREHBFLC-JTQLQIEISA-N 398.376 -0.816 30 1 GBEF C=C(CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1Cc2cc(C(C)=O)ccc2O1 2356653983 TTWVIHLNMJFBMC-UDFCFZJOSA-N 380.393 -0.435 30 1 GBEF CC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](C)C=O 27331424 OSANQLDCWPITIN-NZBPQXDJSA-N 380.445 -0.803 30 1 GBEF CC(C)CC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 238772686 IGFSKYBVOPSATL-KALKGZTMSA-N 389.448 -0.911 30 1 GBEF Cc1cc(S(=O)(=O)N[C@H](CCNC(=O)C(C)(C)N)C(=O)NO)ccc1F 14946097 JLNPSAGPCBTFCX-GFCCVEGCSA-N 390.437 -0.470 30 1 GBEF C=CCCC/C(=N\OS(=O)(=O)O)S[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 85772051 XMJFVIGTHMOGNZ-IFAVOHOXSA-N 387.432 -0.991 30 1 GBEF in-man CO[C@@]12[C@H](COC(N)=O)C3=C(C(O)=C(C)/C(=N/CCS)C3=O)N1C[C@H]1N[C@H]12 253712342 ZOSGEQFCQXWVEG-ZHSKOSQOSA-N 394.453 -0.250 30 1 GBEF CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@H](C)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 12153844 SWYRVCGNMNAFEK-MBJPEWIUSA-N 386.441 -0.576 30 1 GBEF endogenous,in-man CCCCC[C@@H](O)C#Cc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)c2n1 26377994 LEGBYFGNEIANHI-WLSUECNYSA-N 391.428 -0.687 30 1 GBEF Nc1nc(N/N=C/C2CCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 141876484 FGLIMVVQSUMAMZ-AYSLJPDLSA-N 377.405 -0.392 30 1 GBEF CO[C@]1(C)C(=O)[C@](O)(C=O)C(C)=C2C(=O)C=CC(=O)O[C@H](C)[C@H](O)[C@@H]3O[C@@H]3[C@@H]21 2356716181 FUDHTBJIPBKNHA-OMNSSOHRSA-N 394.376 -0.964 30 1 GBEF Cc1ccccc1/C=N/Nc1nc(N)c2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 49017959 UXNRYVKPZBALKQ-MUYSTQIJSA-N 399.411 -0.226 30 1 GBEF CC1=CC(=O)C[C@](C)(CO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1C=C[C@H](C)O 2356629299 YWZWGUSLEFAOTA-HMIONBDMSA-N 386.441 -0.719 30 1 GBEF CC1=CC(=O)[C@H](O)[C@@]2(C)[C@@H]3[C@@H]4OC[C@]35[C@H](C[C@H]12)OC(=O)C[C@@H]5[C@](C)(O)[C@H]4O 2356677604 GCPUJPYJZNWCOQ-UFOOPXFYSA-N 378.421 -0.039 30 1 GBEF 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C[C@H](CCCNCCCN)NC(=O)CC(=O)NCCCCCCN=C(N)N 27548973 CHAIBRPHVNFEKL-OAHLLOKOSA-N 385.557 -0.450 30 1 GBEF C=C1[C@H](O)[C@@]23C(=O)[C@H](O)[C@H]4C(C)(C)CC[C@@H](O)[C@@]45C(=O)O[C@@H](C[C@H]1[C@@H]2O)[C@@H]35 238773580 RMTUNBWWWXTOKL-GOFDYHDLSA-N 378.421 -0.447 30 1 GBEF C=C(CO)C(=O)O[C@@H]1CC(=C)[C@@H]2C[C@H](O)[C@](O)(CO)[C@@H]2[C@@H]2OC(=O)[C@@H](C)[C@@H]12 2356661628 JSTXDUPGNXVYPZ-FHDIFRKMSA-N 382.409 -0.695 30 1 GBEF C[C@@H](/C=C/[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O 85700652 RIUMIKAUMHZQMP-BAWGJPFPSA-N 388.457 -0.544 30 1 GBEF in-man CCCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 100826761 HWFSIYKVSPYQJX-VMGOKQJVSA-N 389.448 -0.767 30 1 GBEF endogenous,in-man C=CCCCC=C[C@H](C#CC#C[C@@H](O)C=C)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356426877 JRQSTWLYBFBPDX-KKNSKQTASA-N 392.448 -0.362 30 1 GBEF CC1=C[C@H]2O[C@@H]3[C@@H](O)[C@@H](O)[C@](C)([C@@]2(CO)C[C@@H]1OC(=O)CC(C)(C)O)[C@@]31CO1 100257193 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386.441 -0.576 30 1 GBEF endogenous,in-man CSCC[C@@H](NC(=O)[C@H](CS)NC(=O)CCC[C@H](N)C(=O)O)C(=O)O 98209158 IHAISQWKLZGNMD-AEJSXWLSSA-N 395.503 -0.694 30 1 GBEF in-vitro C=CCOC1=C(C)C(=O)C2=C(C1=O)[C@H](COC(N)=O)[C@@]1(OC)[C@H]3N[C@@H]3CN21 169311338 VAJFOCWUDJXDCB-SOEFQARXSA-N 375.381 -0.407 30 1 GBEF C=C1C(=O)[C@@]23[C@@H](C[C@H](O)[C@@H]1[C@H]2O)[C@]12CCC[C@](C)(CO)[C@H]1[C@H](O)[C@@]3(O)OC2 238731863 NOVRYKYVZQRRGY-IZIIUZAISA-N 380.437 -0.652 30 1 GBEF CC1=C(N)C(=O)c2c(Cn3cnc4nc(N)[nH]c(=O)c43)c3n(c2C1=O)C[C@H](N)C3 238743490 KSXGWYINSBOESP-SSDOTTSWSA-N 394.395 -0.953 30 1 GBEF N#CCCn1nnnc1[C@H](CCC(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O 13559947 WONQKJUDEUBCNI-IUCAKERBSA-N 397.348 -0.890 30 1 GBEF C=C(C)CNC1=C(C)C(=O)C2=C(C1=O)[C@H](COC(N)=O)[C@]1(OC)[C@@H]3N[C@@H]3CN21 100997295 FKSQDPMQAXFDLW-WPTVWNQNSA-N 388.424 -0.444 30 1 GBEF CC(C)O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCO[C@H]12)c1csc(N)n1 40620117 NVXLQCQSXAKPLE-HALKFHPTSA-N 395.397 -0.494 30 1 GBEF 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394.420 -0.863 30 1 GBEF C[S@+](CC[C@H](N)C(=O)O)CC1=C[C@@H](O)[C@@H](n2cnc3c(N)ncnc32)O1 2356347278 MHBGWOSNAWVXRM-IBNHOVSXSA-O 381.438 -0.768 30 1 GBEF CC(=O)C=C=C1C(C)(C)C[C@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)C[C@@]1(C)O 13331098 OSUSRWMGHUUXBY-PXAGHJIBSA-N 386.441 -0.587 30 1 GBEF C[C@H](O)CC[C@H]1C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC(=O)CC1(C)C 95911672 UYNYLGFPCBCXQG-YSJZTRIVSA-N 388.457 -0.495 30 1 GBEF biogenic,in-vitro CC(=O)OC[C@]12[C@H](O)C(=O)C(C)=C[C@H]1O[C@@H]1[C@@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@]12CO2 238731280 PIHGROVBUUNPDW-KXYBWKHUSA-N 396.392 -0.725 30 1 GBEF N#C[C@H](O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1 2356603943 PVHNKNVHZLHWEL-BWRVOQRVSA-N 381.337 -0.907 30 1 GBEF C=C1C(=O)O[C@H]2[C@H]3[C@](C)(O)[C@@H](O)[C@H]4O[C@]34[C@@](C)(O)[C@@H](OC(=O)C(C)=CC)C[C@H]12 2356726885 ZYNAYYIHBHBKEF-CWIFMEDYSA-N 394.420 -0.004 30 1 GBEF COC1=C(C)C(=O)C2=C(C1=O)[C@@H]1CO[C@@H]3[C@@H]4C[C@H]5[C@H]([C@H]([C@@H]2N2CCO[C@H]52)N13)N4C 140386163 XJCIPQDWRFBBCW-WCJYBVMLSA-N 399.447 -0.493 30 1 GBEF C=C1C(=O)O[C@H]2[C@@H]3C(C)=C[C@@H](O)[C@H]3[C@@]3(CO3)[C@@H](O)[C@@H](OC(=O)C(=CC)CO)[C@H]12 2356389673 DAKOBXVKDSWIQH-KWHDRGAPSA-N 392.404 -0.369 30 1 GBEF C=C(CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1Cc2cc(C(C)=O)ccc2O1 2356653984 TTWVIHLNMJFBMC-WXJALIKYSA-N 380.393 -0.435 30 1 GBEF CC1=C(CC[C@H](C)O)C(C)(C)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC1=O 2356671469 AJXYNZCNGHTKHQ-JBWORXMZSA-N 388.457 -0.352 30 1 GBEF OC[C@H]1O[C@@H](n2cnc3c(NC[C@@H]4C[C@@H]5C[C@@H]4[C@@H]4O[C@H]45)ncnc32)[C@H](O)[C@@H]1O 195333218 RWMBZTDTAYLHFB-LRBCQVMRSA-N 389.412 -0.727 30 1 GBEF C=C1C(=O)[C@@]23[C@@H](C[C@H](O)[C@@H]1[C@H]2O)[C@]12CCC[C@@](C)(CO)[C@H]1[C@H](O)[C@]3(O)OC2 1857630948 NOVRYKYVZQRRGY-QDQWCKSISA-N 380.437 -0.652 30 1 GBEF C=CCCC/C(=N\OS(=O)(=O)O)S[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O 14649433 XMJFVIGTHMOGNZ-BGPQCMBLSA-N 387.432 -0.991 30 1 GBEF endogenous,in-man C=CCSc1ncnc2c1c1c(N)ncnc1n2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O 49125959 LANPVQQSSISUGN-HBJGGKPHSA-N 390.425 -0.154 30 1 GBEF CC(=O)/C=C/[C@H]1[C@H](C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)CC1(C)C 95912740 VJHCLQUCAIYCLJ-PNBFGZQTSA-N 388.457 -0.640 30 1 GBEF biogenic,in-vitro CC=C1C[C@H](C)[C@](O)(CO)C(=O)OCC2=CCN(C)CC[C@@H](OC1=O)C2=O 2356566363 FKDPVQYTQVJUGD-IOHHAYIISA-N 381.425 -0.018 30 1 GBEF NC(=O)c1cccc(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)c1 96168623 UQIZDXYPKMTENB-MNOVXSKESA-N 384.370 -0.273 30 1 GBEF C=C(C)[C@H]1Oc2c(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc(C(C)=O)cc2[C@H]1O 2356697220 NDBSNWISUWJSBU-RHLWYQJKSA-N 396.392 -0.562 30 1 GBEF C[C@H](CO)[C@@H]1OC(=O)C=C2[C@]13O[C@H]3[C@@H]1OC(=O)[C@@]3(C)[C@@H](O)C[C@@H](O)[C@]2(C)[C@@H]13 2356822424 FVLDMYYKZPDQOL-UOOIPVNQSA-N 380.393 -0.703 30 1 GBEF C#CCNC(=O)[C@@H]1C[C@H](O)[C@H](O)[C@H]2NC(=S)N(c3ccc4c(c3)OCO4)[C@H]21 2356859837 TYYXHVISLGGYRS-DKDKVSGOSA-N 389.433 -0.662 30 1 GBEF CCOCCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c2n1 26500331 BBSNBONOSHEVAM-GRHWWUNPSA-N 377.401 -0.812 30 1 GBEF CC1=CC(=O)CC(C)(C)[C@@]1(O)CC[C@@H](C)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356509850 CZYPGTRKJFYXLT-PTSMJHRCSA-N 388.457 -0.352 30 1 GBEF C[C@@H](O)[C@H](NC(=O)CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O 48998856 PCUOKSDESXQUNX-DVJZZOLTSA-N 378.454 -0.524 30 1 GBEF CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CSCC#N)[C@H]2SC1 59529059 CDGLHOUKBDNHIL-ZWNOBZJWSA-N 385.423 -0.455 30 1 GBEF CC(=O)C=C[C@]12O[C@]1(C)C[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)CC2(C)C 2356426267 RZPOXAOUEYNXNO-NBWYMOJISA-N 386.441 -0.336 30 1 GBEF CC1=C(/N=C/N(C)C)C(=O)c2c(COC(N)=O)c3n(c2C1=O)C[C@@H](N)[C@H]3O 84462595 AEINDCLJDOUBJJ-MTUWKAJVSA-N 375.385 -0.299 30 1 GBEF CO[C@@]12[C@@H](COC(N)=O)C3=C(C(O)=C(C)/C(=N/CCS)C3=O)N1C[C@@H]1N[C@H]12 169369023 ZOSGEQFCQXWVEG-QFFUOMQYSA-N 394.453 -0.250 30 1 GBEF CC(=O)C=C=C1C(C)(C)C[C@@H](O)C[C@]1(C)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O 13331112 XTODSGVDHGMKSN-ZHPBZBPFSA-N 386.441 -0.587 30 1 GBEF in-man N#C[C@H](N)CCCSC[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O 49021233 PCTICNZTQMFWRB-NSKJNOKESA-N 379.446 -0.608 30 1 GBEF CCCOCCC#Cc1nc(N)c2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 49110463 QKIDAIOPJCZWLU-PRBJMDPQSA-N 377.401 -0.812 30 1 GBEF C[C@H]1C=C[C@@]2(O1)C(CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)=CC(=O)CC2(C)C 2356647648 DDMIPYQLIZVPJH-HCWQYHTASA-N 384.425 -0.558 30 1 GBEF NS(=O)(=O)c1ccc(N/N=C2/C(=O)Nn3c2nc2c(c3=O)CCCC2)cc1 15961955 FUJQEWDOUPMCMC-DEDYPNTBSA-N 388.409 -0.331 30 1 GBEF N#Cc1cnn(-c2ccc(S(N)(=O)=O)cc2)c1NC(=O)CN1CCOCC1 1857588282 ARHJMINBTFKHQC-UHFFFAOYSA-N 390.425 -0.338 30 1 GBEF CO[C@]12[C@@H](COC(=N)O)C3=C(C(=O)C(C)=C(NC4CC4)C3=O)N1C[C@@H]1[C@H]2[N@@]1C 1857627511 XRBOVONHFLPQNR-NHRWBJGSSA-N 388.424 -0.102 30 1 GBEF COc1cc(O)c2c(c1)C(=O)C1=C(C2=O)[C@H](O)[C@H](OC(C)=O)[C@@](C)(O)[C@@H]1O 2356677159 JDGCLPKEFXLDSC-MHORFTMASA-N 378.333 -0.506 30 1 GBEF COC(=O)CO[C@@H]1CO[C@@H]2[C@H](NS(=O)(=O)c3ccccc3C#N)CO[C@@H]12 2356861303 UHPDQOPKEMPCLJ-BHTHQVBYSA-N 382.394 -0.439 30 1 GBEF C=C(C(=O)O[C@H]1C[C@]2(C)[C@H]([C@@H](CO)CC[C@H]2O)[C@H]2OC(=O)C(=C)[C@H]12)[C@H](O)CO 6491350 RJUDPZVUPTWQOS-AIWDPELLSA-N 396.436 -0.305 30 1 GBEF biogenic,in-vitro C[C@H](CC[C@H]1C(CO)=CC(=O)CC1(C)C)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O 13334010 ZZFQYZCZBBRLTI-ZVPSKLGISA-N 388.457 -0.495 30 1 GBEF in-man CC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H](C)C1)[C@H]1C[C@@H](C(=O)O)C[C@@H]1N=C(N)N 29566551 GZZBJWHDLIXNQW-XMXNAFIOSA-N 381.477 -0.252 30 1 GBEF O=C1CC[C@H](O)[C@]23O[C@]12C1(Oc2cccc4cccc(c24)O1)[C@H](O)[C@@H](O)[C@H]3O 2356722609 LEEKHHGNSCDKGR-ZIDTVYEFSA-N 386.356 -0.365 30 1 GBEF C=C(C)CCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356786162 ZFAHXTAWEOHIAJ-BGOACCFOSA-N 387.432 -0.991 30 1 GBEF C[C@@H]1O[C@H](Oc2cc(C=NO)nc(-c3ccccn3)c2O)[C@H](O)[C@H](O)[C@@H]1O 2356715888 VLTBGTTZNLJBHR-GQBYPBPKSA-N 377.353 -0.136 30 1 GBEF C[C@@H]1O[C@H](Oc2cc(C=NO)nc(-c3ccccn3)c2O)[C@H](O)[C@H](O)[C@H]1O 2356715891 VLTBGTTZNLJBHR-YAZDDQKUSA-N 377.353 -0.136 30 1 GBEF CC(=O)C=C[C@]1(O)C(C)(C)CCC[C@]1(C)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356495528 UUBHXYINEPOWQI-HHHNKWSNSA-N 388.457 -0.352 30 1 GBEF CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(CC(C)C)=C(N)C3=O)N1C[C@@H]1N[C@@H]12 139276107 WVCSEOUNPKTZCW-QJIICXBUSA-N 376.413 -0.625 30 1 GBEF OC[C@@H]1O[C@H](n2cnc3c(N[C@@H]4C[C@H]5C[C@H]4[C@@H]4O[C@@H]45)ncnc32)[C@@H](O)[C@H]1O 254132379 NONUAFMNQOSNMV-BCJLGYMFSA-N 375.385 -0.975 30 1 GBEF C=C(C(=O)O[C@H]1C[C@@]2(C)[C@H](O)CC[C@H](C=O)[C@H]2[C@H]2OC(=O)C(=C)[C@H]12)[C@H](O)CO 31157276 OZJAAHIGUMFSHY-JCMIRRHGSA-N 394.420 -0.099 30 1 GBEF CO[C@@]12[C@H](COC(N)=O)C3=C(C(O)=C(C)/C(=N/CCS)C3=O)N1C[C@@H]1N[C@@H]12 253712333 ZOSGEQFCQXWVEG-FXRJXKSBSA-N 394.453 -0.250 30 1 GBEF O[C@@H]1[C@H](O)C2(Oc3cccc4cccc(c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c2ccc(OC)cc2)[C@@H](C(=O)NO)CC1=O 25973430 SUFSQYXUPYDFHG-CYBMUJFWSA-N 387.414 -0.604 30 1 GBEF NCCCNCCCCNC(=O)CCCC(=O)NCCCCCCN=C(N)N 26737043 MCABYHNWRSRWTQ-UHFFFAOYSA-N 399.584 -0.059 30 1 GBEF N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3c(N)ncnc3[nH]2)cc1 586940297 MKOBIOFZKZNLGX-UHFFFAOYSA-N 386.397 -0.599 30 1 GBEF N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3cc(N)ncc3[nH]2)cc1 586940516 VOKRTSUVVFOSHQ-UHFFFAOYSA-N 385.409 0.006 30 1 GBEF CC[C@H](C)[C@H](NC(=O)[C@H]1O[C@H]1C(=O)O)C(=O)N(CCCCN)CCCCN 2356785913 YBKILQBWFWGLMQ-ZQDZILKHSA-N 386.493 -0.324 30 1 GBEF CC1=CC(=O)CC(C)(C)[C@H]1CC[C@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 70455043 LLMTZZBBPMYWOL-PUQYTDRFSA-N 388.457 -0.495 30 1 GBEF biogenic,in-vitro CCSCC1=C(N)C(=O)C2=C(C1=O)N1C[C@@H]3N[C@@H]3[C@]1(OC)[C@@H]2COC(N)=O 100801415 WALXWCBNPPMQMB-CJUKMMNNSA-N 394.453 -0.918 30 1 GBEF C=C1C(=O)O[C@H]2[C@@H]3C(C)=C[C@@H](O)[C@H]3[C@@](O)(CO)C[C@@H](OC(=O)C(C)=CCO)[C@H]12 2356620021 BWFIEPPPOFKOKO-SGPSVCNZSA-N 394.420 -0.385 30 1 GBEF CC(=O)N[C@H](C(=O)NCCc1ccccc1)[C@H]1C[C@@H](C(=O)O)C[C@@H]1N=C(N)N 13560206 KCKYNOWDDSHDIY-UGUYLWEFSA-N 389.456 -0.397 30 1 GBEF O=C[C@H](O)[C@@H](O)[C@H](O)COc1cc(CO)cc2c1C(=O)c1ccccc1C2=O 16892227 UYKVHRDZCLQKBM-BXTJHSDWSA-N 386.356 -0.385 30 1 GBEF Nc1ncnc2c1ncn2[C@@H]1O[C@H](C#CI)[C@@H](O)[C@H]1O 32064586 SLDOTDVQNFUCHQ-IOSLPCCCSA-N 387.137 -0.576 30 1 GBEF C=CCOC1=C(C)C(=O)C2=C(C1=O)[C@H](COC(N)=O)[C@@]1(OC)[C@@H]3N[C@H]3CN21 195040564 VAJFOCWUDJXDCB-ORRLFDBISA-N 375.381 -0.407 30 1 GBEF Nc1nc(N/N=C/Cc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 12405486 AVVYXDGJFVGQKA-GYTCPYCISA-N 399.411 -0.340 30 1 GBEF Nc1nc(C#C[C@H](O)c2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O 26384118 CWAZQSMXHLXXQI-FWJULYLLSA-N 397.391 -0.895 30 1 GBEF OC[C@@H]1O[C@@H](O/N=C/c2cc(Br)ccc2O)[C@@H](O)[C@@H](O)[C@H]1O 40747310 SVRKIJJTFJFJJB-GYFCXOIISA-N 378.175 -0.695 30 1 GBEF C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2O)[C@@]12[C@@H](O)O[C@@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@H]2O 101130651 BTWFVPFIPDEZTE-NPAPHPRCSA-N 380.437 -0.306 30 1 GBEF O=C(NO)[C@@H](CNS(=O)(=O)c1ccccc1)NS(=O)(=O)c1ccccc1 40976433 WBWFDDZAXKMHEG-CQSZACIVSA-N 399.450 -0.183 30 1 GBEF in-vivo CC1=C(CC[C@@H](C)O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C(C)(C)[C@@H](O)CC1=O 2356642894 YLXYCNRLESPKRM-GBSLQCLGSA-N 388.457 -0.352 30 1 GBEF CN1CC[C@@](O)(C#Cc2ccc3c(c2)-n2nc(C(N)=O)cc2[C@H](O)CO3)C1=O 219445614 UDHOQFKKVSGKNE-BEFAXECRSA-N 382.376 -0.658 30 1 GBEF CC(=O)CC[C@H]1C(C)=CC(=O)C[C@@]1(C)CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356545730 YABXQXHLRUGMIN-DWQYQCALSA-N 386.441 -0.286 30 1 GBEF COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)CCC/N=C(\N)N[N+](=O)[O-] 13606247 KYHOHJBCGGKDLL-CHWSQXEVSA-N 380.405 -0.910 30 1 GBEF CC(C)CC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 14590811 IGFSKYBVOPSATL-VMGOKQJVSA-N 389.448 -0.911 30 1 GBEF endogenous,in-man CC(=O)/C=C/C1=C(C)[C@@H](O)[C@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)CC1(C)C 86030795 BLQCWBCWZFDGBW-SVLAYSGBSA-N 386.441 -0.576 30 1 GBEF in-man CC(=O)/C=C\[C@@]12O[C@]1(C)C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC2(C)C 238782118 RZPOXAOUEYNXNO-ZESMXTHISA-N 386.441 -0.336 30 1 GBEF C=C1C(=O)O[C@H]2[C@H]1C[C@@H](O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)C(C)=C1C(=O)C=C(C)[C@@H]12 238735336 ZWNSWJQXKACWNW-RSWWUMKKSA-N 392.404 -0.226 30 1 GBEF Cc1cc(S(=O)(=O)N[C@H](CCNC(=O)[C@H](C)N)C(=O)NO)ccc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c1nonc1C(=N[C@H]1Cc2ccc(F)cc21)NO 1857579909 MSCIHUFSFVFHHV-JTQLQIEISA-N 385.381 -0.564 30 1 GBEF C=C1[C@H](O)[C@@]23C[C@@]1(O)[C@H](O)C[C@@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)O 257455673 JMGSTZUVIHCAAA-RKAPWIRFSA-N 380.393 -0.807 30 1 GBEF endogenous,in-man C=CCO[C@H]1[C@H](C)O[C@@H](OC)[C@@H](OS(=O)(=O)O)[C@H]1OS(=O)(=O)O 40786805 BWKHJGUVWFTYAW-BQHMLIOBSA-N 378.377 -0.675 30 1 GBEF Cn1c(/N=C2\NC(=N)N=C2Cc2ccc3c(c2)OCO3)c(N)c(=O)n(C)c1=O 49942430 BPZXNQQIFZPXQZ-UHFFFAOYSA-N 383.368 -0.353 30 1 GBEF biogenic CO[C@]12[C@H](COC(=O)NCCO)C3=C(C(O)=C(C)C(=N)C3=O)N1C[C@@H]1N[C@@H]12 299881659 OJZLBMUSOBFVCM-SKPSDARQSA-N 378.385 -0.978 30 1 GBEF CC(C)CC/C(=N\OS(=O)(=O)O)S[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 14590810 IGFSKYBVOPSATL-IFAVOHOXSA-N 389.448 -0.911 30 1 GBEF endogenous,in-man COC1=C(C)C(=O)[C@@](C)(O)[C@]2(O)O[C@]3(O)C(=C12)C(OC)=C(C)C(=O)[C@]3(C)O 2356849401 PVZOTTYTXOMNTA-XMTFNYHQSA-N 382.365 -0.801 30 1 GBEF O=C(O)C1=CC(=CCN2C3=CC(=O)C(=O)C=C3C[C@H]2C(=O)O)C[C@H](C(=O)O)N1 2356870651 XTNHBWPHPIVGHP-YPMHNXCESA-N 388.332 -0.551 30 1 GBEF CC(=O)O[C@H]1C[C@H](n2cc(I)c(=O)[nH]c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endogenous,in-man CCCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O 238737323 HWFSIYKVSPYQJX-AOGDHPMDSA-N 389.448 -0.767 30 1 GBEF C[C@H](/C=C/[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 257531510 RIUMIKAUMHZQMP-XXRMZDBTSA-N 388.457 -0.544 30 1 GBEF endogenous,in-man C[C@H](O)C=C[C@]12O[C@]1(C)C[C@H](O[C@@H]1O[C@@H](CO)CC(O)(O)[C@H]1O)CC2(C)C 2356700228 CZOVXCFDYCPXSY-UDXPVTGVSA-N 388.457 -0.195 30 1 GBEF C[C@@H](/C=C/[C@@]12O[C@@]1(C)C[C@@H](O)CC2(C)C)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O 104374958 RIUMIKAUMHZQMP-KUDAAUGASA-N 388.457 -0.544 30 1 GBEF in-man COc1ccc(S(=O)(=O)N2C[C@@H]3CCCN3C(=O)C[C@@H]2C(=O)NO)cc1 25966619 QPEZTCMCOIDQRV-SMDDNHRTSA-N 383.426 -0.045 30 1 GBEF CC1(C)CC(=O)C=C2C[C@](O)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@@H]21 140394893 SWGGTUZFSFFJJQ-DXJNKTPWSA-N 386.441 -0.741 30 1 GBEF NCCCNCCCCOC(=O)NCC(=O)NCCCCCCN=C(N)N 26733939 FADOGZIDHJFBGW-UHFFFAOYSA-N 387.529 -0.619 30 1 GBEF C=CCOc1ccc(/C=C(\C)C(=O)N[C@@H]2[C@H](O)[C@@H](O)[C@H]3OCO[C@H]3[C@@H]2O)cc1 26749498 XUBGGMQPGQRZMO-FLUYPTESSA-N 391.420 -0.023 30 1 GBEF CS[C@H](C)[C@@H](NC(=O)[C@H](CS)NC(=O)CCC[C@H](N)C(=O)O)C(=O)O 98209163 STWWPNPLTMLLPP-UYAYMFIHSA-N 395.503 -0.696 30 1 GBEF in-vitro C=C(CO)C(=O)O[C@@H]1CC(=C)[C@@H]2C[C@H](O)[C@](O)(CO)[C@@H]2[C@@H]2OC(=O)[C@H](C)[C@@H]12 2356661627 JSTXDUPGNXVYPZ-FANAUTMBSA-N 382.409 -0.695 30 1 GBEF COC(=O)[C@@H](CCCN/C(N)=N\[N+](=O)[O-])NC(=O)[C@@H](N)Cc1ccccc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c2ccc(C(C)=O)cc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endogenous,in-man COc1cc(C(=O)N[C@H]2CCC(=O)N(CC(=O)NO)C2=O)cc(OC)c1OC 28894667 RHYMWYIDOQTOQW-JTQLQIEISA-N 395.368 -0.535 30 1 GBEF CC1=C(CC[C@@H](C)O)C(C)(C)C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1=O 95919278 RXBSYUKQOWNLAQ-LWVCDDNYSA-N 388.457 -0.352 30 1 GBEF biogenic,in-vitro C=C1[C@H]2C[C@@H]3OC(=O)[C@]45[C@@H]([C@H](O)C(=O)[C@@]([C@H]34)([C@@H]1O)[C@@H]2O)C(C)(C)CC[C@H]5O 2356771171 RMTUNBWWWXTOKL-OYPJMWSASA-N 378.421 -0.447 30 1 GBEF CC1=C(/N=C/N(C)C)C(=O)c2c(COC(N)=O)c3n(c2C1=O)C[C@@H](N)[C@@H]3O 29566331 AEINDCLJDOUBJJ-JSJJUPKYSA-N 375.385 -0.299 30 1 GBEF O=C1C=C[C@H](O)[C@@]23O[C@@]12C1(Oc2cccc4cccc(c24)O1)[C@H](O)[C@@H](O)[C@@H]3O 299838551 VECNRBBJPZNVDG-SBIIOWDGSA-N 384.340 -0.589 30 1 GBEF CC1=CC(=O)[C@H](O)[C@]2(C)[C@@H]1C[C@@H]1OC(=O)C[C@]3(O)[C@H](C)[C@H](O)[C@H](O)[C@H]2[C@@]13C 2356424510 QQHDMRQEBBKJIQ-CYWHCJIQSA-N 380.437 -0.057 30 1 GBEF NS(=O)(=O)c1ccc(CC/N=C(\S)NNCCN2CCOCC2)cc1 28131496 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