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
ClassyFire class:	Naphthofurans
ClassyFire subclass:	Naphthofurans
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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External database links:

PubChem CID:	53481022
CHEBI ID:	166555
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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.