Aflatoxicol M1

HCID 47348

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Basic information

CAS: 64330-03-6
Standard SMILES: COc1cc2c(c3oc(=O)c4c(c13)CCC4O)[C@@]1(O)C=CO[C@H]1O2
InChIKey: NLHNZVNQOLJZSI-QFVXZBARSA-N
Molecular formula: C17H14O7
Average molar mass: 330.29 g/mol
Monoisotopic mass: 330.07395278

Overview

trout metabolite

Names & identifiers

Preferred name: Aflatoxicol M1
IUPAC: (3S,7S)-3,16-dihydroxy-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17]nonadeca-1,4,9,11,13(17)-pentaen-18-one

Names & synonyms

Aflatoxicol M14-hydroxyaflatoxicolRefChem:11002264330-03-6BRN 4575726DTXSID60982873(3S,7S)-3,16-dihydroxy-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17]nonadeca-1,4,9,11,13(17)-pentaen-18-oneCyclopenta(c)furo(3',2':4,5)furo(2,3-h)(1)benzopyran-11(1H)-one, 2,3,6a,9a-tetrahydro-1,9a-dihydroxy-4-methoxy-, (6aR-cis)-(6aS,9aS)-1,9a-Dihydroxy-4-methoxy-2,3,6a,9a-tetrahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h][1]benzopyran-11(1H)-one1,9a-Dihydroxy-4-methoxy-2,3,6a,9a-tetrahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h][1]benzopyran-11(1H)-one

Database identifiers

CAS: 64330-03-6
PubChem CID: 47348
DTXSID: DTXSID60982873

Properties

Computed structural properties

XLogP: 0.1
Topological polar surface area: 94.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 7
Rotatable bonds: 1
Heavy atoms: 24
Formal charge: 0
Complexity: 655

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