Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	58547
Common Name:	Aflatoxin B1 8,9-dihydrodiol
Systematic Name:	(6aS,9aR)-8,9-dihydroxy-4-methoxy-2,3,6a,8,9,9a-hexahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromene-1,11-dione
Synonyms:	[PubChem Synonyms]
Exact Mass:	346.0689 (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:	C17H14O8
InChIKey:	JRZBEIPOZPNWID-MIOCFURKSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
ClassyFire class:	Coumarins and derivatives [C0000145]
ClassyFire subclass:	Furanocoumarins [C0000358]
ClassyFire direct parent:	Difurocoumarocyclopentenones [C0001532]
SMILES:	COc1cc2c([C@@H]3C(C(O)O[C@@H]3O2)O)c2c1c1CCC(=O)c1c(=O)o2
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	44224029
CHEBI ID:	53106

Calculated physicochemical properties (?):

Heavy Atoms:	25
Rings:	5
Aromatic Rings:	1
Rotatable Bonds:	1
van der Waals Molecular volume:	284.44 Å3 molecule-1
Toplogical Polar Sufrace Area:	117.73 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	8
logP:	1.10
Molar Refractivity:	81.58
Fraction sp3 Carbons:	0.41
sp3 Carbons:	7

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