Aflatoxin B1exo-8,9-epoxide-GSH
2-amino-5-[[1-(carboxymethylamino)-3-[[(4R,5S)-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
Also Known As: Afb1-gsh conjugate|Aflatoxin B1exo-8,9-epoxide-GSH|8,9-Dihydro-8-(S-glutathionyl)-9-hydroxyaflatoxin B1|5-({1-[(Carboxymethyl)imino]-1-hydroxy-3-[(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][1]benzopyran-8-yl)sulfanyl]propan-2-yl}imino)-5-hydroxynorvaline|5-[(1-[(Carboxymethyl)imino]-1-hydroxy-3-{[(8S,9R)-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][1]benzopyran-8-yl]sulfanyl}propan-2-yl)imino]-5-hydroxynorvaline
| Molecular Formula | C27H29N3O13S |
|---|---|
| Molecular Weight | 635.1421 g/mol |
| LogP | -0.9393 |
| Topological Polar Surface Area | 254.02 Ų |
| Hydrogen Bond Donors | 6 |
| Hydrogen Bond Acceptors | 13 |
| Rotatable Bonds | 12 |
| Exact Mass | 635.1421 |
| Monoisotopic Mass | 635.1421 |
| Heavy Atoms | 44 |
| Complexity | 1607.7341 |
Chemical Identifiers
| CAS Number | 68385-50-2 |
|---|---|
| SMILES | COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C5[C@H]([C@@H](OC5OC4=C1)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O |
Product Overview
Aflatoxin B1exo-8,9-epoxide-GSH (CAS 68385-50-2), with molecular formula C27H29N3O13S and molecular weight 635.1421 g/mol. IUPAC: 2-amino-5-[[1-(carboxymethylamino)-3-[[(4R,5S)-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.
Aflatoxin B1exo-8,9-epoxide-GSH is a custom synthesis product. We offer services from milligram to kilogram scale.
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