Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	44421
Common Name:	Aflatoxin G2
Systematic Name:	11-methoxy-6,8,16,20-tetraoxapentacyclo[10.8.0.0^{2,9}.0^{3,7}.0^{13,18}]icosa-1,9,11,13(18)-tetraene-17,19-dione
Synonyms:	[PubChem Synonyms]
Exact Mass:	330.0740 (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:	C17H14O7
InChIKey:	WPCVRWVBBXIRMA-UHFFFAOYSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
ClassyFire class:	Coumarins and derivatives [C0000145]
ClassyFire subclass:	Furanocoumarins [C0000358]
ClassyFire direct parent:	Difurocoumarolactones [C0001533]
Massbank MS spectra:	View MS spectra
SMILES:	COc1cc2c(C3CCOC3O2)c2c1c1CCOC(=O)c1c(=O)o2
Studies:	Available studies(via PubChem CID)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	23670
HMDB ID:	HMDB0030475
KEGG ID:	C16754
Chemspider ID:	22132
MetaCyc ID:	CPD-10179
EPA CompTox DB:	DTXCID70842257
Plant Metabolite Hub(Pmhub):	MS000000266

Calculated physicochemical properties (?):

Heavy Atoms:	24
Rings:	5
Aromatic Rings:	2
Rotatable Bonds:	1
van der Waals Molecular volume:	264.75 Å3 molecule-1
Toplogical Polar Sufrace Area:	90.41 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	7
logP:	3.49
Molar Refractivity:	82.35
Fraction sp3 Carbons:	0.41
sp3 Carbons:	7

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