Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	21376
Common Name:	Aflatoxin B1exo-8,9-epoxide-GSH
Systematic Name:	2-amino-5-[[1-(carboxymethylamino)-3-[[(4R,5S)-4-hydroxy-11-methoxy-16,18-dioxo-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17]nonadeca-1,9,11,13(17)-tetraen-5-yl]sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
RefMet Name:	Aflatoxin B1exo-8,9-epoxide-GSH
Synonyms:	[PubChem Synonyms]
Exact Mass:	635.1421 (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:	C27H29N3O13S
InChIKey:	LYDBAPNRLUDIAS-NCQSKUNESA-N
LIPID MAPS Category:	Polyketides [PK]
LIPID MAPS mainclass:	Aflatoxins and related substances [PK10]
SMILES:	COc1cc2c(C3[C@H]([C@@H](OC3O2)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O)c2c1c1CCC(=O)c1c(=O)o2
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5460816
LIPID MAPS ID:	LMPK10000005
CHEBI ID:	2505
HMDB ID:	HMDB0060431
KEGG ID:	C11278
Plant Metabolite Hub(Pmhub):	MS000022204

Calculated physicochemical properties (?):

Heavy Atoms:	44
Rings:	5
Aromatic Rings:	2
Rotatable Bonds:	12
van der Waals Molecular volume:	531.44 Å3 molecule-1
Toplogical Polar Sufrace Area:	258.16 Å2 molecule-1
Hydrogen Bond Donors:	6
Hydrogen Bond Acceptors:	13
logP:	1.96
Molar Refractivity:	153.25
Fraction sp3 Carbons:	0.48
sp3 Carbons:	13

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