基本情報
- CAS
68385-50-2- 標準SMILES
COc1cc2c(c3oc(=O)c4c(c13)CCC4=O)[C@H]1[C@@H](O2)O[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)[C@@H]1O- InChIKey
LYDBAPNRLUDIAS-GPQHGYBDSA-N- 分子式
- C27H29N3O13S
- 平均分子量
- 635.6 g/mol
- 単同位体質量
- 635.14210916
概要
8,9-dihydro-8-(S-glutathionyl)-9-hydroxyaflatoxin B1 is a member of the class of aflatoxins that is 8,9-dihydro-9-hydroxyaflatoxin B1 having an S-glutathionyl moiety attached at position 8. It has a role as a xenobiotic metabolite. It is an organic sulfide, an aflatoxin, a glutathione conjugate and an aromatic ether.
名称と識別子
- 優先名称
- L-gamma-Glutamyl-S-((6aS,8S,9R,9aR)-1,2,3,6a,8,9,9a,11-octahydro-9-hydroxy-4-methoxy-1,11-dioxocyclopenta(c)furo(3',2':4,5)furo(2,3-h)(1)benzopyran-8-yl)-L-cysteinylglycine
- IUPAC
- (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[[(3R,4R,5S,7S)-4-hydroxy-11-methoxy-16,18-dioxo-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17]nonadeca-1,9,11,13(17)-tetraen-5-yl]sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
名称と別名
Afb1-gsh conjugateAfb(1)-gsh8,9-Dihydro-8-(S-glutathionyl)-9-hydroxyaflatoxin B168385-50-28,9-Dihydro-9-hydroxy-8-(S-glutathionyl)aflatoxin B18,9-Dihydro-8-(S-glutathionyl)-9-hydroxyaflatoxin B(1)CHEBI:2505L-gamma-glutamyl-S-{(6aS,8S,9R,9aR)-9-hydroxy-4-methoxy-1,11-dioxo-1,2,3,6a,8,9,9a,11-octahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromen-8-yl}-L-cysteinylglycineL-gamma-glutamyl-S-((6aS,8S,9R,9aR)-9-hydroxy-4-methoxy-1,11-dioxo-1,2,3,6a,8,9,9a,11-octahydrocyclopenta(c)furo(3',2':4,5)furo(2,3-h)chromen-8-yl)-L-cysteinylglycineRefChem:924404L-gamma-Glutamyl-S-((6aS,8S,9R,9aR)-1,2,3,6a,8,9,9a,11-octahydro-9-hydroxy-4-methoxy-1,11-dioxocyclopenta(c)furo(3',2':4,5)furo(2,3-h)(1)benzopyran-8-yl)-L-cysteinylglycineaflatoxin B1 exo-8,9-epoxide-GSH
名称をさらに表示
Q27105692Glycine, N-(N-L-gamma-glutamyl-S-(1,2,3,6a,8,9,9a,11-octahydro-9-hydroxy-4-methoxy-1,11-dioxocyclopenta(c)furo(3',2':4,5)furo(2,3-h)(1)benzopyran-8-yl)-L-cysteinyl)-
物性
構造計算による物性
- XLogP
- -3.8
- 極性表面積
- 275 Ų
- 水素結合供与体数
- 6
- 水素結合受容体数
- 15
- 回転可能結合数
- 12
- 重原子数
- 44
- 形式電荷
- 0
- 複雑度
- 1,260
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