Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	206581
Common Name:	Dihydrocurcumin glucuronide
Systematic Name:	(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohept-6-enyl]-2-methoxyphenoxy]oxane-2-carboxylic acid
RefMet Name:	Dihydrocurcumin glucuronide
Synonyms:	[PubChem Synonyms]
Exact Mass:	546.1737 (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:	C27H30O12
InChIKey:	KVELFAOSGXWONI-ISJNLURQSA-N
SMILES:	COc1cc(CC/C(=C/C(=O)/C=C/c2ccc(c(c2)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O2)O)O)O)/O)ccc1O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	165363275
PhytoHub ID:	PHUB002792

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