Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	5726
Common Name:	Ustilagic acid
Systematic Name:	16-(O-(4'-O-(3'''-hydroxyhexanoyl)-beta-D-glucopyranosyl-(6'-O-acetyl)-beta-D-glucopyranosyl)-2,15,16-trihydroxy-hexadecanoic acid
RefMet Name:	Ustilagic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	784.4093 (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:	C36H64O18
InChIKey:	OUCYENMKGCGOOQ-IBHJGVIJSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty acyl glycosides [FA13]
LIPID MAPS subclass:	Fatty acyl glycosides of mono- and disaccharides [FA1301]
SMILES:	CCCC(CC(=O)O[C@@H]1[C@H]([C@@H]([C@@H](CO)O[C@H]1O[C@@H]1[C@@H](COC(=O)C)O[C@H]([C@@H]([C@H]1O)O)OCC(CCCCCCCCCCCCC(C(=O)O)O)O)O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	52922086
LIPID MAPS ID:	LMFA13010033

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