 | | OLV | | Name: | cyclohexyl
[(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,
16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-
yl]carbamate | | Formula: | C39 H52 N6 O9 S | | SMILES: | C5(N1C(CC(C1)Oc3nc2c(ccc(c2)OC)nc3C)C(=O)NC7(C(NS(C4(CC4)C)(=O)=O)=O)C(C=CCCCCCC5NC(=O)OC6CCCCC6)C7)=O | | InChi: | InChI=1S/C39H52N6O9S/c1-24-34(41-31-20-27(52-3)16-17-29(31)40-24)53-28-21-32-33(46)43-39(36(48)44-55(50,51)38(2)18-19-38)22-25(39)12-8-5-4-6-11-15-30(35(47)45(32)23-28)42-37(49)54-26-13-9-7-10-14-26/h8,12,16-17,20,25-26,28,30,32H,4-7,9-11,13-15,18-19,21-23H2,1-3H3,(H,42,49)(H,43,46)(H,44,48)/b12-8-/t25-,28-,30+,32+,39-/m1/s1 | | Synonyms: | P4-6 (NR03-67) | | Definition date: | 2019-06-28 | | Last modified: | 2020-06-17 | | Release date: | 2020-03-04 | | Identifier: | cyclohexyl [(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamate |
|
 | | ONK | | Name: | N-hexanoyl-L-valyl-N~1~-[(3S,4S)-3-hydroxy-2,6-dimethylhept-1-en-4-yl]-N~5~,N~5~-dimethyl-L-glutamamide | | Formula: | C27 H50 N4 O5 | | SMILES: | O=C(NC(CC(C)C)C(O)C(=C)C)C(NC(=O)C(NC(=O)CCCCC)C(C)C)CCC(=O)N(C)C | | InChi: | InChI=1S/C27H50N4O5/c1-10-11-12-13-22(32)30-24(18(4)5)27(36)28-20(14-15-23(33)31(8)9)26(35)29-21(16-17(2)3)25(34)19(6)7/h17-18,20-21,24-25,34H,6,10-16H2,1-5,7-9H3,(H,28,36)(H,29,35)(H,30,32)/t20-,21-,24-,25-/m0/s1 | | Synonyms: | vinylketone carmaphycin analogue VNK1, single bound form | | Definition date: | 2012-11-01 | | Last modified: | 2020-06-17 | | Release date: | 2014-01-29 | | Identifier: | N-hexanoyl-L-valyl-N~1~-[(3S,4S)-3-hydroxy-2,6-dimethylhept-1-en-4-yl]-N~5~,N~5~-dimethyl-L-glutamamide |
|
 | | OPD | | Name: | 9R,13R-12-OXOPHYTODIENOIC ACID | | Formula: | C18 H28 O3 | | SMILES: | O=C1C=CC(CCCCCCCC(=O)O)C1C/C=C/CC | | InChi: | InChI=1S/C18H28O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)/t15-,16-/m1/s1 | | Synonyms: | 9R,13R-OPDA | | Definition date: | 2001-04-06 | | Last modified: | 2020-06-17 | | Identifier: | 8-[(1R,5R)-4-oxo-5-pent-2-en-1-ylcyclopent-2-en-1-yl]octanoic acid |
|
 | | OVA | | Name: | 3,4-DIHYDROXY-2-METHOXY-4-METHYL-3-[2-METHYL-3-(3-METHYL-BUT-2-ENYL) -OXIRANYL]-CYCLOHEXANONE | | Formula: | C16 H26 O5 | | SMILES: | O=C2C(OC)C(O)(C1(OC1C/C=C(/C)C)C)C(O)(C)CC2 | | InChi: | InChI=1S/C16H26O5/c1-10(2)6-7-12-15(4,21-12)16(19)13(20-5)11(17)8-9-14(16,3)18/h6,12-13,18-19H,7-9H2,1-5H3/t12-,13-,14-,15+,16-/m1/s1 | | Synonyms: | OVALICIN | | Definition date: | 1999-07-23 | | Last modified: | 2020-06-17 | | Identifier: | (2S,3R,4R)-3,4-dihydroxy-2-methoxy-4-methyl-3-[(2S,3R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]cyclohexanone |
|
 | | 7LB | | Name: | (E,2S)-N-methyl-5-(5-phenoxy-3-pyridyl)pent-4-en-2-amine | | Formula: | C17 H20 N2 O | | SMILES: | CNC(C[C@H]=Cc1cncc(c1)Oc2ccccc2)C | | InChi: | InChI=1S/C17H20N2O/c1-14(18-2)7-6-8-15-11-17(13-19-12-15)20-16-9-4-3-5-10-16/h3-6,8-14,18H,7H2,1-2H3/b8-6+/t14-/m0/s1 | | Synonyms: | (2S,4E)-N-methyl-5-(5-phenoxypyridin-3-yl)pent-4-en-2-amine | | Definition date: | 2016-11-09 | | Last modified: | 2020-06-17 | | Release date: | 2016-11-30 | | Identifier: | (2S,4E)-N-methyl-5-(5-phenoxypyridin-3-yl)pent-4-en-2-amine |
|
 | | 03F | | Name: | (9Z)-N-[(2S,3R,4E)-1-(beta-D-glucopyranosyloxy)-3-hydroxyoctadec-4-en-2-yl]octadec-9-enamide | | Formula: | C42 H79 N O8 | | SMILES: | O=C(NC(COC1OC(C(O)C(O)C1O)CO)C(O)/C=C/CCCCCCCCCCCCC)CCCCCCCC=C/CCCCCCCC | | InChi: | InChI=1S/C42H79NO8/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-38(46)43-35(34-50-42-41(49)40(48)39(47)37(33-44)51-42)36(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,29,31,35-37,39-42,44-45,47-49H,3-16,19-28,30,32-34H2,1-2H3,(H,43,46)/b18-17-,31-29+/t35-,36+,37+,39+,40-,41+,42+/m0/s1 | | Synonyms: | N-(9Z-octadecenoyl)-1--glucosyl-sphing-4-enine | | Definition date: | 2011-08-21 | | Last modified: | 2020-06-17 | | Identifier: | (9Z)-N-[(2S,3R,4E)-1-(beta-D-glucopyranosyloxy)-3-hydroxyoctadec-4-en-2-yl]octadec-9-enamide |
|
 | | AP8 | | Name: | (8R,9R,10R,11R,14S,18S,20S,24S)-24-{(1R,2S,3R,6R,7R,8R,9S,10E)-8-(ACETYLOXY)-6-[(N,N-DIMETHYLALANYL)OXY]-11-[FORMYL(MET
HYL)AMINO]-2-HYDROXY-1,3,7,9-TETRAMETHYLUNDEC-10-ENYL}-10-HYDROXY-14,20-DIMETHOXY-9,11,15,18-TETRAMETHYL-2-OXOOXACYCLOTE
TRACOSA-3,5,15,21-TETRAEN-8-YL N,N,O-TRIMETHYLSERINATE | | Formula: | C59 H101 N3 O14 | | SMILES: | O=CN(C=CC(C)C(OC(=O)C)C(C)C(OC(=O)C(N(C)C)C)CCC(C)C(O)C(C)C1OC(=O)C=CC=CCC(OC(=O)C(N(C)C)COC)C(C)C(O)C(C)CCC(OC)C(=CCC(CC(OC)C=CC1)C)C)C | | InChi: | InChI=1S/C59H101N3O14/c1-38-27-28-39(2)50(72-18)31-29-40(3)56(67)44(7)52(76-59(69)49(36-70-16)61(13)14)24-20-19-21-26-54(65)74-51(25-22-23-48(35-38)71-17)43(6)55(66)41(4)30-32-53(75-58(68)46(9)60(11)12)45(8)57(73-47(10)64)42(5)33-34-62(15)37-63/h19-23,26,28,33-34,37-38,40-46,48-53,55-57,66-67H,24-25,27,29-32,35-36H2,1-18H3/b20-19+,23-22+,26-21+,34-33+,39-28+/t38-,40-,41+,42-,43-,44-,45+,46+,48+,49+,50+,51+,52-,53-,55+,56-,57-/m1/s1 | | Synonyms: | APLYRONINE A | | Definition date: | 2004-12-17 | | Last modified: | 2020-06-17 | | Identifier: | (3E,5E,8R,9S,10R,11R,14S,15E,18R,20R,21E,24S)-24-{(1S,2S,3S,6R,7S,8R,9R,10E)-8-(acetyloxy)-6-[(N,N-dimethyl-L-alanyl)oxy]-11-[formyl(methyl)amino]-2-hydroxy-1,3,7,9-tetramethylundec-10-en-1-yl}-10-hydroxy-14,20-dimethoxy-9,11,15,18-tetramethyl-2-oxooxacyclotetracosa-3,5,15,21-tetraen-8-yl N,N,O-trimethyl-L-serinate |
|
 | | 07V | | Name: | (5R)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one | | Formula: | C10 H14 O | | SMILES: | O=C1C(=CCC(C(=C)C)C1)C | | InChi: | InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3/t9-/m1/s1 | | Synonyms: | R-carvone | | Definition date: | 2011-10-07 | | Last modified: | 2020-06-17 | | Release date: | 2012-09-21 | | Identifier: | (5R)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one |
|
 | | ARE | | Name: | ACARBOSE DERIVED PENTASACCHARIDE | | Formula: | C31 H53 N O23 | | SMILES: | O(C3C(=CC(NC2C(OC(OC1C(O)C(O)C(O)OC1CO)C(O)C2O)C)C(O)C3O)CO)C5OC(C(OC4OC(CO)C(O)C(O)C4O)C(O)C5O)CO | | InChi: | InChI=1S/C31H53NO23/c1-7-13(16(39)22(45)29(49-7)54-26-11(5-35)50-28(48)21(44)19(26)42)32-9-2-8(3-33)25(18(41)14(9)37)53-31-24(47)20(43)27(12(6-36)52-31)55-30-23(46)17(40)15(38)10(4-34)51-30/h2,7,9-48H,3-6H2,1H3/t7-,9+,10-,11-,12-,13-,14+,15-,16+,17+,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29-,30-,31-/m1/s1 | | Synonyms: | 4-O-(4,6-DIDEOXY-4-{[4-[(4-O-HEXOPYRANOSYLHEXOPYRANOSYL)OXY]-5,6-DIHYDROXY-3-(HYDROXYMETHYL)CYCLOHEX-2-EN-1-YL]AMINO}HE
XOPYRANOSYL)HEXOPYRANOSE | | Definition date: | 2004-11-18 | | Last modified: | 2020-06-17 | | Identifier: | 4-O-(4,6-dideoxy-4-{[(1S,4R,5R,6S)-4-[(4-O-alpha-D-glucopyranosyl-alpha-D-glucopyranosyl)oxy]-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranosyl)-alpha-D-glucopyranose |
|
 | | 0AS | | Name: | asiatic acid | | Formula: | C30 H48 O5 | | SMILES: | O=C(O)C54C(C3=CCC1C(CCC2C1(C)CC(O)C(O)C2(C)CO)(C)C3(C)CC4)C(C)C(C)CC5 | | InChi: | InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22-,23+,24+,26+,27+,28-,29-,30+/m1/s1 | | Synonyms: | (2alpha,3beta,5beta,20beta)-2,3,23-trihydroxyurs-12-en-28-oic acid | | Definition date: | 2007-08-06 | | Last modified: | 2020-06-17 | | Identifier: | (2alpha,3beta,5beta,20beta)-2,3,23-trihydroxyurs-12-en-28-oic acid |
|
 | | 7ZU | | Name: | (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-5,6-dimethyl-6-oxidanyl-hept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydr
o-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol | | Formula: | C28 H44 O3 | | SMILES: | C[CH](C=C[CH](C)C(C)(C)O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C | | InChi: | InChI=1S/C28H44O3/c1-18(9-10-19(2)27(4,5)31)24-13-14-25-21(8-7-15-28(24,25)6)11-12-22-16-23(29)17-26(30)20(22)3/h9-12,18-19,23-26,29-31H,3,7-8,13-17H2,1-2,4-6H3/b10-9+,21-11+,22-12-/t18-,19+,23-,24-,25+,26+,28-/m1/s1 | | Synonyms: | 1,25-dihydroxyvitamin D2 | | Definition date: | 2017-02-28 | | Last modified: | 2020-06-17 | | Release date: | 2017-05-10 | | Identifier: | (1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(~{E},2~{R},5~{S})-5,6-dimethyl-6-oxidanyl-hept-3-en-2-yl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol |
|
 | | 25B | | Name: | (1R,2R)-2-[(4-chlorophenyl)carbonyl]-N-{(1S)-1-[2-(phenylsulfonyl)ethyl]pentyl}cyclohexanecarboxamide | | Formula: | C27 H34 Cl N O4 S | | SMILES: | O=C(c1ccc(Cl)cc1)C3C(C(=O)NC(CCS(=O)(=O)c2ccccc2)CCCC)CCCC3 | | InChi: | InChI=1S/C27H34ClNO4S/c1-2-3-9-22(18-19-34(32,33)23-10-5-4-6-11-23)29-27(31)25-13-8-7-12-24(25)26(30)20-14-16-21(28)17-15-20/h4-6,10-11,14-17,22,24-25H,2-3,7-9,12-13,18-19H2,1H3,(H,29,31)/t22-,24+,25+/m0/s1 | | Synonyms: | (1R,2R)-2-(4-chlorobenzoyl)-N-((S,E)-1-(phenylsulfonyl)hept-1-en-3-yl)cyclohexanecarboxamide | | Definition date: | 2009-05-13 | | Last modified: | 2020-06-17 | | Identifier: | (1R,2R)-2-[(4-chlorophenyl)carbonyl]-N-{(1S)-1-[2-(phenylsulfonyl)ethyl]pentyl}cyclohexanecarboxamide |
|
 | | BRN | | Name: | BERENIL | | Formula: | C14 H15 N7 | | SMILES: | N(=N/Nc1ccc(cc1)C(=[N@H])N)c2ccc(C(=[N@H])N)cc2 | | InChi: | InChI=1S/C14H15N7/c15-13(16)9-1-5-11(6-2-9)19-21-20-12-7-3-10(4-8-12)14(17)18/h1-8H,(H3,15,16)(H3,17,18)(H,19,20) | | Synonyms: | DIMINAZINE ACETURATE | | Definition date: | 1999-07-08 | | Last modified: | 2020-06-17 | | Identifier: | 4-[(1E)-3-(4-carbamimidoylphenyl)triaz-1-en-1-yl]benzenecarboximidamide |
|
 | | BV3 | | Name: | 1,3-BIS-([[3-(4-{3-[3-NITRO-5-(GALACTOPYRANOSYLOXY)-BENZOYLAMINO]-PROPYL}-PIPERAZIN-1-YL)-PROPYLAMINO-3,4-DIOXO-CYCLOBU
TENYL]-AMINO-ETHYL]-AMINO-CARBONYLOXY)-2-AMINO-PROPANE | | Formula: | C63 H91 N15 O26 | | SMILES: | O=[N+]([O-])c2cc(cc(OC1OC(CO)C(O)C(O)C1O)c2)C(=O)NCCCN3CCN(CC3)CCCNC=4C(=O)C(=O)C=4NCCNC(=O)OCC(N)COC(=O)NCCNC=5C(=O)C(=O)C=5NCCCN6CCN(CC6)CCCNC(=O)c8cc(OC7OC(C(O)C(O)C7O)CO)cc([N+]([O-])=O)c8 | | InChi: | InChI=1S/C63H91N15O26/c64-37(33-99-62(93)71-11-9-67-46-44(50(83)52(46)85)65-5-1-13-73-17-21-75(22-18-73)15-3-7-69-58(91)35-25-38(77(95)96)29-40(27-35)101-60-56(89)54(87)48(81)42(31-79)103-60)34-100-63(94)72-12-10-68-47-45(51(84)53(47)86)66-6-2-14-74-19-23-76(24-20-74)16-4-8-70-59(92)36-26-39(78(97)98)30-41(28-36)102-61-57(90)55(88)49(82)43(32-80)104-61/h25-30,37,42-43,48-49,54-57,60-61,65-68,79-82,87-90H,1-24,31-34,64H2,(H,69,91)(H,70,92)(H,71,93)(H,72,94)/t37?,42-,43?,48+,49?,54+,55?,56-,57?,60+,61?/m1/s1 | | Synonyms: | BV3 | | Definition date: | 2003-11-24 | | Last modified: | 2020-06-17 | | Identifier: | 2-amino-3-{[(2-{[2-({3-[4-(3-{[(3-nitro-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}phenyl)carbonyl]amino}propyl)piperazin-1-yl]propyl}amino)-3,4-dioxocyclobut-1-en-1-yl]amino}ethyl)carbamoyl]oxy}propyl (2-{[2-({3-[4-(3-{[(3-nitro-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}phenyl)carbonyl]amino}propyl)piperazin-1-yl]propyl}amino)-3,4-dioxocyclobut-1-en-1-yl]amino}ethyl)carbamate (non-preferred name) |
|
 | | C0L | | Name: | methyl
[(1E,5R)-5-{(3E)-3-[(2E,4E,8R,9E,12E)-1,8-dihydroxy-2,5,9-trimethyltetradeca-2,4,9,12-tetraen-1-ylidene]-2,4-dioxo-3,4-d
ihydro-2H-pyran-6-yl}hex-1-en-1-yl]carbamate | | Formula: | C30 H41 N O7 | | SMILES: | CC=[C@H]CC=C(/C)C(O)CCC(=[C@H]C=C(/C)C(O)=C1C(=O)C=C(OC1=O)C(CC[C@H]=CNC(=O)OC)C)C | | InChi: | InChI=1S/C30H41NO7/c1-7-8-9-12-21(3)24(32)17-15-20(2)14-16-23(5)28(34)27-25(33)19-26(38-29(27)35)22(4)13-10-11-18-31-30(36)37-6/h7-8,11-12,14,16,18-19,22,24,32,34H,9-10,13,15,17H2,1-6H3,(H,31,36)/b8-7+,18-11+,20-14+,21-12+,23-16+,28-27?/t22-,24-/m1/s1 | | Synonyms: | Corallopyronin A | | Definition date: | 2018-08-14 | | Last modified: | 2020-06-17 | | Release date: | 2018-11-21 | | Identifier: | methyl [(1E,5R)-5-{(3E)-3-[(2E,4E,8R,9E,12E)-1,8-dihydroxy-2,5,9-trimethyltetradeca-2,4,9,12-tetraen-1-ylidene]-2,4-dioxo-3,4-dihydro-2H-pyran-6-yl}hex-1-en-1-yl]carbamate |
|
 | | 821 | | Name: | [4-((1Z)-2-(ACETYLAMINO)-3-{[1-(1,1'-BIPHENYL-4-YLMETHYL)-2-OXOAZEPAN-3-YL]AMINO}-3-OXOPROP-1-ENYL)-2-FORMYLPHENYL]ACET
IC ACID | | Formula: | C33 H33 N3 O6 | | SMILES: | O=C(O)Cc1ccc(cc1C=O)C=C(/NC(=O)C)C(=O)NC4C(=O)N(Cc3ccc(c2ccccc2)cc3)CCCC4 | | InChi: | InChI=1S/C33H33N3O6/c1-22(38)34-30(18-24-12-15-27(19-31(39)40)28(17-24)21-37)32(41)35-29-9-5-6-16-36(33(29)42)20-23-10-13-26(14-11-23)25-7-3-2-4-8-25/h2-4,7-8,10-15,17-18,21,29H,5-6,9,16,19-20H2,1H3,(H,34,38)(H,35,41)(H,39,40)/b30-18-/t29-/m0/s1 | | Synonyms: | RU82129 | | Definition date: | 2003-06-20 | | Last modified: | 2020-06-17 | | Identifier: | {4-[(1Z)-2-(acetylamino)-3-{[(3S)-1-(biphenyl-4-ylmethyl)-2-oxoazepan-3-yl]amino}-3-oxoprop-1-en-1-yl]-2-formylphenyl}acetic acid |
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 | | JQV | | Name: | Mycalolide B | | Formula: | C52 H76 N4 O17 S | | SMILES: | n2c3c1nc(co1)C(C(C(CC(CC(CC(=O)OC(C(C(CC=Cc4nc(c2oc3)co4)OC)C)CC(C(CCC(OC(C(COC)OC)=O)C(C)C(C(C=[C@H]N(C=O)C)C)OC(C)=O)C)OC)O)S)=O)C)OC | | InChi: | InChI=1S/C52H76N4O17S/c1-29(16-17-42(73-52(62)45(66-11)27-63-8)33(5)48(71-34(6)58)30(2)18-19-56(7)28-57)43(65-10)23-44-32(4)41(64-9)14-13-15-46-53-38(25-68-46)50-55-39(26-70-50)51-54-37(24-69-51)49(67-12)31(3)40(60)22-36(74)20-35(59)21-47(61)72-44/h13,15,18-19,24-26,28-33,35-36,41-45,48-49,59,74H,14,16-17,20-23,27H2,1-12H3/b15-13+,19-18+/t29-,30+,31-,32+,33-,35-,36-,41-,42+,43-,44-,45+,48+,49-/m0/s1 | | Synonyms: | MycB | | Definition date: | 2018-09-17 | | Last modified: | 2020-06-17 | | Release date: | 2018-11-21 | | Identifier: | (1E,3R,4R,5S,6R,9S,10S)-4-(acetyloxy)-1-[formyl(methyl)amino]-11-[(10S,11R,14S,16R,20S,21R,22S,24E)-16-hydroxy-10,22-dimethoxy-11,21-dimethyl-12,18-dioxo-14-sulfanyl-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.1~2,5~.1~6,9~]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-20-yl]-10-methoxy-3,5,9-trimethylundec-1-en-6-yl (2R)-2,3-dimethoxypropanoate |
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 | | 8T3 | | Name: | N-[3-[(1S,3S,6S)-5-azanyl-3-methyl-4-azabicyclo[4.1.0]hept-4-en-3-yl]-4-fluoranyl-phenyl]-5-chloranyl-pyridine-2-carbox
amide | | Formula: | C19 H18 Cl F N4 O | | SMILES: | Clc1ccc(nc1)C(=O)Nc2cc(c(F)cc2)C4(N=C(N)C3CC3C4)C | | InChi: | InChI=1S/C19H18ClFN4O/c1-19(8-10-6-13(10)17(22)25-19)14-7-12(3-4-15(14)21)24-18(26)16-5-2-11(20)9-23-16/h2-5,7,9-10,13H,6,8H2,1H3,(H2,22,25)(H,24,26)/t10-,13-,19-/m0/s1 | | Synonyms: | N-[3-[(1S,3S,6S)-5-amino-3-methyl-4-azabicyclo[4.1.0]hept-4-en-3-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide | | Definition date: | 2013-03-18 | | Last modified: | 2020-06-17 | | Release date: | 2013-06-19 | | Identifier: | N-{3-[(1S,4S,6S)-2-amino-4-methyl-3-azabicyclo[4.1.0]hept-2-en-4-yl]-4-fluorophenyl}-5-chloropyridine-2-carboxamide |
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 | | PQN | | Name: | PHYLLOQUINONE | | Formula: | C31 H46 O2 | | SMILES: | O=C2c1c(cccc1)C(=O)C(=C2C)CC=C(/C)CCCC(C)CCCC(C)CCCC(C)C | | InChi: | InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1 | | Synonyms: | VITAMIN K1 | | Definition date: | 1999-07-08 | | Last modified: | 2020-06-17 | | Identifier: | 2-methyl-3-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]naphthalene-1,4-dione |
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 | | PUC | | Name: | (5Z)-7-{(1R,4S,5S,6R)-6-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-2-oxabicyclo[2.2.1]hept-5-yl}hept-5-enoic acid | | Formula: | C21 H34 O4 | | SMILES: | CCCCC[CH](O)C=C[CH]1[CH]2C[CH](CO2)[CH]1CC=CCCCC(O)=O | | InChi: | InChI=1S/C21H34O4/c1-2-3-6-9-17(22)12-13-19-18(16-14-20(19)25-15-16)10-7-4-5-8-11-21(23)24/h4,7,12-13,16-20,22H,2-3,5-6,8-11,14-15H2,1H3,(H,23,24)/b7-4-,13-12+/t16-,17+,18+,19-,20-/m1/s1 | | Synonyms: | 15-Hydroxy-11 alpha,9 alpha-(epoxymethano)prosta-5,13-dienoic Acid | | Definition date: | 2010-02-04 | | Last modified: | 2020-06-17 | | Identifier: | (Z)-7-[(1S,4R,5R,6S)-5-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxabicyclo[2.2.1]heptan-6-yl]hept-5-enoic acid |
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 | | QLI | | Name: | (5S,6S)-6-amino-5-[(1-carboxyethenyl)oxy]cyclohexa-1,3-diene-1-carboxylic acid | | Formula: | C10 H11 N O5 | | SMILES: | O=C(O)C1=CC=CC(O/C(C(=O)O)=C)C1N | | InChi: | InChI=1S/C10H11NO5/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4,7-8H,1,11H2,(H,12,13)(H,14,15)/t7-,8-/m0/s1 | | Synonyms: | 2-amino-2-deoxy-isochorismic acid | | Definition date: | 2011-03-23 | | Last modified: | 2020-06-17 | | Identifier: | (5S,6S)-6-amino-5-[(1-carboxyethenyl)oxy]cyclohexa-1,3-diene-1-carboxylic acid |
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 | | DLW | | Name: | (5~{S})-2-[(~{E})-~{N}-(2-ethoxyphenyl)-~{C}-methyl-carbonimidoyl]-3-oxidanyl-5-phenyl-cyclohex-2-en-1-one | | Formula: | C22 H23 N O3 | | SMILES: | CCOc1ccccc1N=C(C)C2=C(O)C[CH](CC2=O)c3ccccc3 | | InChi: | InChI=1S/C22H23NO3/c1-3-26-21-12-8-7-11-18(21)23-15(2)22-19(24)13-17(14-20(22)25)16-9-5-4-6-10-16/h4-12,17,24H,3,13-14H2,1-2H3/b23-15+/t17-/m0/s1 | | Synonyms: | KNI-10075 | | Definition date: | 2018-01-24 | | Last modified: | 2020-06-17 | | Release date: | 2018-03-21 | | Identifier: | (5~{S})-2-[(~{E})-~{N}-(2-ethoxyphenyl)-~{C}-methyl-carbonimidoyl]-3-oxidanyl-5-phenyl-cyclohex-2-en-1-one |
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 | | QUG | | Name: | 2-amino-5-({[(1S,4S,5S)-4,5-dihydroxycyclopent-2-en-1-yl]amino}methyl)-1,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one | | Formula: | C12 H15 N5 O3 | | SMILES: | N1=C(Nc3c(C1=O)c(CNC2C(O)C(C=C2)O)cn3)N | | InChi: | InChI=1S/C12H15N5O3/c13-12-16-10-8(11(20)17-12)5(4-15-10)3-14-6-1-2-7(18)9(6)19/h1-2,4,6-7,9,14,18-19H,3H2,(H4,13,15,16,17,20)/t6-,7-,9-/m0/s1 | | Synonyms: | Queuine | | Definition date: | 2019-06-06 | | Last modified: | 2020-06-17 | | Release date: | 2019-09-18 | | Identifier: | 2-amino-5-({[(1S,4S,5S)-4,5-dihydroxycyclopent-2-en-1-yl]amino}methyl)-1,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one |
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 | | IPE | | Name: | 3-METHYLBUT-3-ENYL TRIHYDROGEN DIPHOSPHATE | | Formula: | C5 H12 O7 P2 | | SMILES: | O=P(OP(=O)(O)O)(OCCC(=C)C)O | | InChi: | InChI=1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h1,3-4H2,2H3,(H,9,10)(H2,6,7,8) | | Synonyms: | ISOPENTENYL PYROPHOSPHATE | | Definition date: | 2005-03-16 | | Last modified: | 2020-06-17 | | Identifier: | 3-methylbut-3-en-1-yl trihydrogen diphosphate |
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 | | ISJ | | Name: | (3R,4R)-3-[(1-carboxyethenyl)oxy]-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid | | Formula: | C10 H10 O6 | | SMILES: | O=C(O)C1=CC(O/C(C(=O)O)=C)C(O)C=C1 | | InChi: | InChI=1S/C10H10O6/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/t7-,8-/m1/s1 | | Synonyms: | Chorismic Acid | | Definition date: | 2011-08-29 | | Last modified: | 2020-06-17 | | Identifier: | (3R,4R)-3-[(1-carboxyethenyl)oxy]-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid |
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