Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	52937
Common Name:	Aflatoxin B1
Systematic Name:	(6aR,9aS)-4-methoxy-2,3,6a,9a-tetrahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromene-1,11-dione
RefMet Name:	Aflatoxin B1
Synonyms:	2,3,6aalpha,9aalpha-Tetrahydro-4-methoxycyclopenta(c)furo(3',2':4,5)furo(2,3-h)(1)benzopyran-1,11-dione; Aflatoxin B1 [PubChem Synonyms]
Exact Mass:	312.0634 (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:	C17H12O6
InChIKey:	OQIQSTLJSLGHID-WNWIJWBNSA-N
LIPID MAPS Category:	Polyketides
LIPID MAPS mainclass:	Flavonoids
LIPID MAPS subclass:	Furanocoumarins
Massbank MS spectra:	View MS spectra
SMILES:	COc1cc2c([C@@H]3C=CO[C@@H]3O2)c2c1c1CCC(=O)c1c(=O)o2
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	186907
CHEBI ID:	2504
HMDB ID:	HMDB0006552
KEGG ID:	C06800
EPA CompTox DB:	DTXCID3035
Plant Metabolite Hub(Pmhub):	MS000002254

Calculated physicochemical properties (?):

Heavy Atoms:	23
Rings:	5
Aromatic Rings:	1
Rotatable Bonds:	1
van der Waals Molecular volume:	264.22 Å3 molecule-1
Toplogical Polar Sufrace Area:	77.27 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	6
logP:	2.36
Molar Refractivity:	77.68
Fraction sp3 Carbons:	0.29
sp3 Carbons:	5

Human Pathway links:

REACTOME pathways containing this metabolite

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