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94R
94R
表記:(3beta,14beta,17alpha)-ergosta-5,24(28)-dien-3-ol
組成式:C28 H46 O
SMILES:C1C2(C(CC(O)C1)=CCC4C2CCC3(C)C(CCC34)C(CC/C(C(C)C)=C)C)C
InChi:InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18,20,22-26,29H,3,7-8,10-17H2,1-2,4-6H3/t20-,22+,23+,24-,25+,26+,27+,28-/m1/s1
別名:24-methylenecholesterol
定義日:2017-12-18
最終更新日:2020-06-17
公開日:2018-08-08
識別子（ID）:(3beta,14beta,17alpha)-ergosta-5,24(28)-dien-3-ol
95H
95H
表記:~{N}-[(1~{R},2~{R})-1-[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-methylsulfanyl-3,4,5-tris(oxidanyl)oxan-2-yl]-2-oxidanyl-propy l]-4-nitro-benzamide
組成式:C16 H22 N2 O8 S
SMILES:CS[CH]1O[CH]([CH](O)[CH](O)[CH]1O)[CH](NC(=O)c2ccc(cc2)[N+]([O-])=O)[CH](C)O
InChi:InChI=1S/C16H22N2O8S/c1-7(19)10(14-12(21)11(20)13(22)16(26-14)27-2)17-15(23)8-3-5-9(6-4-8)18(24)25/h3-7,10-14,16,19-22H,1-2H3,(H,17,23)/t7-,10-,11+,12-,13-,14-,16-/m1/s1
別名:RB02
定義日:2017-04-23
最終更新日:2020-06-17
公開日:2017-08-09
識別子（ID）:~{N}-[(1~{R},2~{R})-1-[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-methylsulfanyl-3,4,5-tris(oxidanyl)oxan-2-yl]-2-oxidanyl-propyl]-4-nitro-benzamide
961
961
表記:3-FLUORO-4-[2-HYDROXY-2-(5,5,8,8-TETRAMETHYL-5,6,7,8,-TETRAHYDRO-NAPHTALEN-2-YL)-ACETYLAMINO]-BENZOIC ACID
組成式:C23 H26 F N O4
SMILES:O=C(O)c1ccc(c(F)c1)NC(=O)C(O)c2ccc3c(c2)C(CCC3(C)C)(C)C
InChi:InChI=1S/C23H26FNO4/c1-22(2)9-10-23(3,4)16-11-13(5-7-15(16)22)19(26)20(27)25-18-8-6-14(21(28)29)12-17(18)24/h5-8,11-12,19,26H,9-10H2,1-4H3,(H,25,27)(H,28,29)/t19-/m0/s1
別名:BMS961
定義日:1999-07-08
最終更新日:2020-06-17
識別子（ID）:3-fluoro-4-{[(2S)-2-hydroxy-2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]amino}benzoic acid
964
964
表記:3-(4-{2-[2-(2-BROMO-ACETYLAMINO)-ETHYLDISULFANYL]-ETHYLCARBAMOYL}-CYCLOHEXYLCARBAMOYL)-PYRAZINE-2-CARBOXYLIC ACID
組成式:C19 H27 N5 O5 S2
SMILES:O=C(c1nccnc1C(=O)O)NC2CCC(C(=O)NCCSSCCNC(=O)C)CC2
InChi:InChI=1S/C19H27N5O5S2/c1-12(25)20-8-10-30-31-11-9-23-17(26)13-2-4-14(5-3-13)24-18(27)15-16(19(28)29)22-7-6-21-15/h6-7,13-14H,2-5,8-11H2,1H3,(H,20,25)(H,23,26)(H,24,27)(H,28,29)/t13-,14+
別名:SP7343-SP7964
定義日:2003-02-21
最終更新日:2020-06-17
識別子（ID）:3-({cis-4-[(2-{[2-(acetylamino)ethyl]disulfanyl}ethyl)carbamoyl]cyclohexyl}carbamoyl)pyrazine-2-carboxylic acid
96N
96N
表記:4-ethanoyl-3-ethyl-5-methyl-~{N}-(naphthalen-1-ylmethyl)-1~{H}-pyrrole-2-carboxamide
組成式:C21 H22 N2 O2
SMILES:CCc1c([nH]c(C)c1C(C)=O)C(=O)NCc2cccc3ccccc23
InChi:InChI=1S/C21H22N2O2/c1-4-17-19(14(3)24)13(2)23-20(17)21(25)22-12-16-10-7-9-15-8-5-6-11-18(15)16/h5-11,23H,4,12H2,1-3H3,(H,22,25)
別名:XDM4
定義日:2017-04-25
最終更新日:2020-06-17
公開日:2017-08-16
識別子（ID）:4-ethanoyl-3-ethyl-5-methyl-~{N}-(naphthalen-1-ylmethyl)-1~{H}-pyrrole-2-carboxamide
96V
96V
表記:N,2-dimethyl-7-oxo-N-{1-[(1S)-1-phenylethyl]piperidin-4-yl}-6-(prop-2-en-1-yl)-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-4- carboxamide
組成式:C26 H32 N4 O2
SMILES:c12C(=CN(C(c1nc(c2)C)=O)CC=C)C(=O)N(C)C3CCN(CC3)C(c4ccccc4)C
InChi:InChI=1S/C26H32N4O2/c1-5-13-30-17-23(22-16-18(2)27-24(22)26(30)32)25(31)28(4)21-11-14-29(15-12-21)19(3)20-9-7-6-8-10-20/h5-10,16-17,19,21,27H,1,11-15H2,2-4H3/t19-/m0/s1
別名:6-allyl-N,2-dimethyl-7-oxo-N-(1-(1-phenylethyl)piperidin-4-yl)-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-4-carboxamide
定義日:2017-04-04
最終更新日:2020-06-17
公開日:2017-06-14
識別子（ID）:N,2-dimethyl-7-oxo-N-{1-[(1S)-1-phenylethyl]piperidin-4-yl}-6-(prop-2-en-1-yl)-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-4-carboxamide
971
971
表記:1-methyl-4-{3-[6-(piperazin-1-yl)pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl}piperazin-2-one
組成式:C20 H24 N8 O
SMILES:C5(CN(c1ncc2c(c1)c(nn2)c3cccc(n3)N4CCNCC4)CCN5C)=O
InChi:InChI=1S/C20H24N8O/c1-26-9-10-28(13-19(26)29)18-11-14-16(12-22-18)24-25-20(14)15-3-2-4-17(23-15)27-7-5-21-6-8-27/h2-4,11-12,21H,5-10,13H2,1H3,(H,24,25)
別名:Cpd1
定義日:2017-04-04
最終更新日:2020-06-17
公開日:2018-04-18
識別子（ID）:1-methyl-4-{3-[6-(piperazin-1-yl)pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl}piperazin-2-one
972
972
表記:2-{5-[AMINO(IMINIO)METHYL]-6-CHLORO-1H-BENZIMIDAZOL-2-YL}-6-ISOBUTOXYBENZENOLATE
組成式:C18 H19 Cl N4 O2
SMILES:[O-]c3c(OCC(C)C)cccc3c2nc1cc(c(Cl)cc1n2)C(=[NH2+])N
InChi:InChI=1S/C18H19ClN4O2/c1-9(2)8-25-15-5-3-4-10(16(15)24)18-22-13-6-11(17(20)21)12(19)7-14(13)23-18/h3-7,9,24H,8H2,1-2H3,(H3,20,21)(H,22,23)
別名:CRA_10972
定義日:2003-03-14
最終更新日:2020-06-17
識別子（ID）:2-{5-[amino(iminio)methyl]-6-chloro-1H-benzimidazol-2-yl}-6-(2-methylpropoxy)phenolate
987
987
表記:N-[(3S)-1-{(2S)-1-[(3S)-3-aminopiperidin-1-yl]-1-oxopropan-2-yl}-2-oxopyrrolidin-3-yl]-6-chloronaphthalene-2-sulfonamid e
組成式:C22 H27 Cl N4 O4 S
SMILES:Clc2ccc1cc(ccc1c2)S(=O)(=O)NC4C(=O)N(C(C(=O)N3CCCC(N)C3)C)CC4
InChi:InChI=1S/C22H27ClN4O4S/c1-14(21(28)26-9-2-3-18(24)13-26)27-10-8-20(22(27)29)25-32(30,31)19-7-5-15-11-17(23)6-4-16(15)12-19/h4-7,11-12,14,18,20,25H,2-3,8-10,13,24H2,1H3/t14-,18-,20-/m0/s1
別名:GTC000422
定義日:2015-02-13
最終更新日:2020-06-17
公開日:2015-09-30
識別子（ID）:N-[(3S)-1-{(2S)-1-[(3S)-3-aminopiperidin-1-yl]-1-oxopropan-2-yl}-2-oxopyrrolidin-3-yl]-6-chloronaphthalene-2-sulfonamide
998
998
表記:N-METHYLALANYL-3-METHYLVALYL-N-(1,2,3,4-TETRAHYDRONAPHTHALEN-1-YL)PROLINAMIDE
組成式:C25 H38 N4 O3
SMILES:O=C(NC2c1ccccc1CCC2)C3N(C(=O)C(NC(=O)C(NC)C)C(C)(C)C)CCC3
InChi:InChI=1S/C25H38N4O3/c1-16(26-5)22(30)28-21(25(2,3)4)24(32)29-15-9-14-20(29)23(31)27-19-13-8-11-17-10-6-7-12-18(17)19/h6-7,10,12,16,19-21,26H,8-9,11,13-15H2,1-5H3,(H,27,31)(H,28,30)/t16-,19+,20-,21+/m0/s1
別名:1-[3,3-DIMETHYL-2-(2-METHYLAMINO-PROPIONYLAMINO)-BUTYRYL]-PYRROLIDINE-2-CARBOXYLIC ACID(1,2,3,4-TETRAHYDRO-NAPHTHALEN-1-YL)-AMIDE
定義日:2004-06-22
最終更新日:2020-06-17
識別子（ID）:N-methyl-L-alanyl-3-methyl-L-valyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-L-prolinamide
99M
99M
表記:1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-6-{[4-(morpholin-4-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo [3,4-d]pyrimidin-3-one
組成式:C26 H29 N7 O3
SMILES:c1(nc(ccc1)N2N(C(=O)c3c2nc(nc3)Nc4ccc(cc4)N5CCOCC5)CC=C)C(C)(O)C
InChi:InChI=1S/C26H29N7O3/c1-4-12-32-24(34)20-17-27-25(28-18-8-10-19(11-9-18)31-13-15-36-16-14-31)30-23(20)33(32)22-7-5-6-21(29-22)26(2,3)35/h4-11,17,35H,1,12-16H2,2-3H3,(H,27,28,30)
別名:RAC-IV-050
定義日:2017-04-11
最終更新日:2020-06-17
公開日:2018-04-04
識別子（ID）:1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-6-{[4-(morpholin-4-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one
99T
99T
表記:L-gamma-glutamyl-S-(2-carboxyethyl)-L-cysteinylglycine
組成式:C13 H21 N3 O8 S
SMILES:O=C(NC(C(=O)NCC(=O)O)CSCCC(=O)O)CCC(C(=O)O)N
InChi:InChI=1S/C13H21N3O8S/c14-7(13(23)24)1-2-9(17)16-8(6-25-4-3-10(18)19)12(22)15-5-11(20)21/h7-8H,1-6,14H2,(H,15,22)(H,16,17)(H,18,19)(H,20,21)(H,23,24)/t7-,8-/m0/s1
別名:S-(propanoic acid)glutathione
定義日:2013-01-03
最終更新日:2020-06-17
公開日:2013-02-15
識別子（ID）:L-gamma-glutamyl-S-(2-carboxyethyl)-L-cysteinylglycine
9AR
9AR
表記:9-HYDROXY ARISTOLOCHIC ACID
組成式:C17 H11 N O8
SMILES:[O-][N+](=O)c1cc4c(c2c1c(C(=O)O)cc3OCOc23)ccc(O)c4OC
InChi:InChI=1S/C17H11NO8/c1-24-15-8-4-10(18(22)23)13-9(17(20)21)5-12-16(26-6-25-12)14(13)7(8)2-3-11(15)19/h2-5,19H,6H2,1H3,(H,20,21)
別名:9-HYDROXY-8-METHOXY-6-NITRO-PHENANTHROL[3,4-D][1,3]DIOXOLE-5-CARBOXYLIC ACID
定義日:2000-10-06
最終更新日:2020-06-17
識別子（ID）:9-hydroxy-8-methoxy-6-nitrophenanthro[3,4-d][1,3]dioxole-5-carboxylic acid
9AZ
9AZ
表記:(2S)-2-[1-amino-8-(hydroxymethyl)-9-oxo-9,11-dihydroindolizino[1,2-b]quinolin-7-yl]-2-hydroxybutanoic acid
組成式:C20 H19 N3 O5
SMILES:O=C(O)C(O)(C=4C=C3c2nc1cccc(N)c1cc2CN3C(=O)C=4CO)CC
InChi:InChI=1S/C20H19N3O5/c1-2-20(28,19(26)27)13-7-16-17-10(8-23(16)18(25)12(13)9-24)6-11-14(21)4-3-5-15(11)22-17/h3-7,24,28H,2,8-9,21H2,1H3,(H,26,27)/t20-/m0/s1
別名:9 Amino camptothecin, open form
定義日:2013-07-03
最終更新日:2020-06-17
公開日:2013-07-24
識別子（ID）:(2S)-2-[1-amino-8-(hydroxymethyl)-9-oxo-9,11-dihydroindolizino[1,2-b]quinolin-7-yl]-2-hydroxybutanoic acid
9B7
9B7
表記:3',3'-cdIMP
組成式:C20 H22 N8 O14 P2
SMILES:C5(C(C1C(COP(=O)(OC2C(COP(O1)(O)=O)OC(C2O)n4c3c(C(N=CN3)=O)nc4)O)O5)O)n7c6NC=NC(=O)c6nc7
InChi:InChI=1S/C20H22N8O14P2/c29-11-13-7(39-19(11)27-5-25-9-15(27)21-3-23-17(9)31)1-37-43(33,34)42-14-8(2-38-44(35,36)41-13)40-20(12(14)30)28-6-26-10-16(28)22-4-24-18(10)32/h3-8,11-14,19-20,29-30H,1-2H2,(H,33,34)(H,35,36)(H,21,23,31)(H,22,24,32)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1
別名:(2R,3R,3aS,5R,7aR,9R,10R,10aS,12R,14aR)-3,5,10,12-tetrahydroxy-2,9-bis(6-oxo-3,6-dihydro-9H-purin-9-yl)octahydro-2H,5H, 7H,12H-5lambda~5~,12lambda~5~-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-5,12-dione
定義日:2017-04-17
最終更新日:2020-06-17
公開日:2017-09-27
識別子（ID）:(2R,3R,3aS,5R,7aR,9R,10R,10aS,12R,14aR)-3,5,10,12-tetrahydroxy-2,9-bis(6-oxo-3,6-dihydro-9H-purin-9-yl)octahydro-2H,5H,7H,12H-5lambda~5~,12lambda~5~-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-5,12-dione
9E6
9E6
表記:5-chloro thiophene-3-carboxylic acid
組成式:C5 H3 Cl O2 S
SMILES:OC(=O)c1csc(Cl)c1
InChi:InChI=1S/C5H3ClO2S/c6-4-1-3(2-9-4)5(7)8/h1-2H,(H,7,8)
別名:5-chloranylthiophene-3-carboxylic acid
定義日:2018-03-21
最終更新日:2020-06-17
公開日:2018-10-10
識別子（ID）:5-chloranylthiophene-3-carboxylic acid
9F3
9F3
表記:(2R,3'S,4'S,4aR,5'R,6R,7R,7aS)-4a,5',6-tris(hydroxymethyl)spiro[3,6,7,7a-tetrahydrofuro[2,3-b][1,4]dioxine-2,2'-oxolane ]-3',4',7-triol
組成式:C12 H20 O10
SMILES:OC[CH]1O[C]2(CO[C]3(CO)O[CH](CO)[CH](O)[CH]3O2)[CH](O)[CH]1O
InChi:InChI=1S/C12H20O10/c13-1-5-7(16)9(18)12(21-5)4-19-11(3-15)10(22-12)8(17)6(2-14)20-11/h5-10,13-18H,1-4H2/t5-,6-,7-,8-,9+,10+,11-,12-/m1/s1
別名:Beta-2,1'-alpha-2',3-Difructofuranose anhydride
定義日:2018-04-04
最終更新日:2020-06-17
公開日:2018-12-19
識別子（ID）:(2~{R},3'~{S},4'~{S},4~{a}~{R},5'~{R},6~{R},7~{R},7~{a}~{S})-4~{a},5',6-tris(hydroxymethyl)spiro[3,6,7,7~{a}-tetrahydrofuro[2,3-b][1,4]dioxine-2,2'-oxolane]-3',4',7-triol
9F5
9F5
表記:(2~{S})-2-oxidanyl-2-(3-phenoxyphenyl)ethanoic acid
組成式:C14 H12 O4
SMILES:O[CH](C(O)=O)c1cccc(Oc2ccccc2)c1
InChi:InChI=1S/C14H12O4/c15-13(14(16)17)10-5-4-8-12(9-10)18-11-6-2-1-3-7-11/h1-9,13,15H,(H,16,17)/t13-/m0/s1
別名:3-Phenoxymandelic acid
定義日:2017-05-16
最終更新日:2020-06-17
公開日:2017-06-28
識別子（ID）:(2~{S})-2-oxidanyl-2-(3-phenoxyphenyl)ethanoic acid
9HD
9HD
表記:1-[(3R,5S,7R)-1,5,7,9-tetrakis(2-oxopyrrolidin-1-yl)nonan-3-yl]-1,3-dihydro-2H-pyrrol-2-one
組成式:C29 H43 N5 O5
SMILES:C1=CN(C(C1)=O)C(CC(CC(N2C(CCC2)=O)CCN3C(=O)CCC3)N4C(CCC4)=O)CCN5C(CCC5)=O
InChi:InChI=1S/C29H43N5O5/c35-25-6-1-13-30(25)18-11-22(32-15-3-8-27(32)37)20-24(34-17-5-10-29(34)39)21-23(33-16-4-9-28(33)38)12-19-31-14-2-7-26(31)36/h3,15,22-24H,1-2,4-14,16-21H2/t22-,23-,24-/m1/s1
別名:Polyvinylpyrrolidone K15
定義日:2017-05-11
最終更新日:2020-06-17
公開日:2018-02-07
識別子（ID）:1-[(3R,5S,7R)-1,5,7,9-tetrakis(2-oxopyrrolidin-1-yl)nonan-3-yl]-1,3-dihydro-2H-pyrrol-2-one
9HF
9HF
表記:1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)benzotriazole-5-carboxylic acid
組成式:C22 H25 N3 O2
SMILES:Cc1cc2c(cc1n3nnc4cc(ccc34)C(O)=O)C(C)(C)CCC2(C)C
InChi:InChI=1S/C22H25N3O2/c1-13-10-15-16(22(4,5)9-8-21(15,2)3)12-19(13)25-18-7-6-14(20(26)27)11-17(18)23-24-25/h6-7,10-12H,8-9H2,1-5H3,(H,26,27)
別名:1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydro-2-naphthyl)-1H-benzotriazole-5-carboxylic acid
定義日:2018-04-27
最終更新日:2020-06-17
公開日:2019-02-27
識別子（ID）:1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)benzotriazole-5-carboxylic acid
9HL
9HL
表記:N-{[(1R,2R)-2-(3-fluorophenyl)cyclopropyl]methyl}-2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethanamine
組成式:C19 H20 F N5
SMILES:Fc1cccc(c1)C2CC2CNCCc3nc(ncc3)n4ccnc4
InChi:InChI=1S/C19H20FN5/c20-16-3-1-2-14(10-16)18-11-15(18)12-21-6-4-17-5-7-23-19(24-17)25-9-8-22-13-25/h1-3,5,7-10,13,15,18,21H,4,6,11-12H2/t15-,18-/m0/s1
別名:2-(2-(1H-IMIDAZOL-1-YL)PYRIMIDIN-4-YL)-N-(2-(3-FLUOROPHENYL)CYCLOPROPYLMETHYL)ETHAN-1-AMINE
定義日:2014-10-21
最終更新日:2020-06-17
公開日:2014-12-24
識別子（ID）:N-{[(1R,2R)-2-(3-fluorophenyl)cyclopropyl]methyl}-2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethanamine
KEA
KEA
表記:2'-azido-2'-deoxycytidine 5'-(dihydrogen phosphate)
組成式:C9 H13 N6 O7 P
SMILES:C2(O)C(C(N1C=CC(N)=NC1=O)OC2COP(=O)(O)O)N=[N+]=[N-]
InChi:InChI=1S/C9H13N6O7P/c10-5-1-2-15(9(17)12-5)8-6(13-14-11)7(16)4(22-8)3-21-23(18,19)20/h1-2,4,6-8,16H,3H2,(H2,10,12,17)(H2,18,19,20)/t4-,6-,7-,8-/m1/s1
別名:2'-azidocytidine monophosphate
定義日:2018-11-28
最終更新日:2020-06-17
公開日:2019-11-27
識別子（ID）:2'-azido-2'-deoxycytidine 5'-(dihydrogen phosphate)
KEF
KEF
表記:CEFUROXIME (OCT-3-ENE FORM)
組成式:C16 H16 N4 O8 S
SMILES:O=C2N1C(C(=CSC1C2NC(=O)C(=NOC)/c3occc3)COC(=O)N)C(=O)O
InChi:InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,6,10-11,14H,5H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/b19-9-/t10-,11-,14-/m1/s1
別名:(6R,7R)-3-CARBAMOYLOXYMETHYL-7-[2-(2-FURYL)-2-(METHOXYIMINO)ACETAMIDO]-8-OXO-5-THIA-1-AZABICYCLO[4.2.0]OCT-3-ENE-2-CARB OXYLIC ACID
定義日:1999-10-06
最終更新日:2020-06-17
識別子（ID）:(2R,6R,7R)-3-[(carbamoyloxy)methyl]-7-{[(2Z)-2-furan-2-yl-2-(methoxyimino)acetyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid
KIR
KIR
表記:KIRROMYCIN
組成式:C43 H60 N2 O12
SMILES:O=C1NC=CC(O)=C1C(=O)C(=CC=CC=CC2OC(C(O)C2O)C(C)C(OC)C(=CC=CCNC(=O)C(CC)C3(O)OC(C=CC=C/C)C(C(O)C3O)(C)C)C)C
InChi:InChI=1S/C43H60N2O12/c1-9-11-13-21-31-42(6,7)38(50)39(51)43(54,57-31)28(10-2)40(52)44-23-17-16-19-26(4)36(55-8)27(5)37-35(49)34(48)30(56-37)20-15-12-14-18-25(3)33(47)32-29(46)22-24-45-41(32)53/h9,11-22,24,27-28,30-31,34-39,48-51,54H,10,23H2,1-8H3,(H,44,52)(H2,45,46,53)/b11-9-,14-12+,17-16+,20-15+,21-13+,25-18+,26-19+/t27-,28-,30-,31+,34+,35+,36-,37+,38+,39-,43-/m1/s1
別名:MOCIMYCIN
定義日:2002-04-10
最終更新日:2020-06-17
識別子（ID）:(2S)-N-[(2E,4E,6S,7R)-7-{(2S,3S,4R,5R)-3,4-dihydroxy-5-[(1E,3E,5E)-7-(4-hydroxy-2-oxo-1,2-dihydropyridin-3-yl)-6-methyl-7-oxohepta-1,3,5-trien-1-yl]tetrahydrofuran-2-yl}-6-methoxy-5-methylocta-2,4-dien-1-yl]-2-{(2R,3R,4R,6S)-2,3,4-trihydroxy-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dien-1-yl]tetrahydro-2H-pyran-2-yl}butanamide (non-preferred name)
KIV
KIV
表記:3-METHYL-2-OXOBUTANOIC ACID
組成式:C5 H8 O3
SMILES:O=C(C(=O)O)C(C)C
InChi:InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)
別名:ALPHA-KETOISOVALERIC ACID
定義日:2001-01-16
最終更新日:2020-06-17
識別子（ID）:3-methyl-2-oxobutanoic acid

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