Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	41461
Common Name:	Aflatoxin B1 dialcohol
Systematic Name:	3-(1,2-dihydroxyethyl)-8-methoxy-5-oxatetracyclo[7.7.0.0^{2,6}.0^{10,14}]hexadeca-1,6,8,10(14)-tetraene-13,15-dione
RefMet Name:	Aflatoxin B1 dialcohol
Synonyms:	[PubChem Synonyms]
Exact Mass:	330.1103 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C18H18O6
InChIKey:	QEIDPNWKOZPLQZ-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Naphthofurans [C0001634]
ClassyFire subclass:	Naphthofurans [C0001634]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
SMILES:	COc1cc2c(c3CC(=O)C4=C(CCC4=O)c13)C(CO2)C(CO)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	53481022
HMDB ID:	HMDB0011672

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y