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
NPclassifier pathway:	Shikimates and Phenylpropanoids
NPclassifier superclass:	Diarylheptanoids
NPclassifier class:	Linear diarylheptanoids
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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External database links:

PubChem CID:	165363275
PhytoHub ID:	PHUB002792

Calculated physicochemical properties:

No data available

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.