Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	204315
Common Name:	gamma-CEHC glucuronide
Systematic Name:	(2S,3S,4S,5R,6S)-6-[2-(2-carboxyethyl)-2,7,8-trimethyl-chroman-6-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
Synonyms:	gamma-CEHC beta-D-glucuronide [PubChem Synonyms]
Exact Mass:	440.1683 (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:	C21H28O10
InChIKey:	NOZSTAZEOBPSBY-LWNJIDTBSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire subclass:	Benzopyrans
ClassyFire direct parent:	1-Benzopyrans
SMILES:	Cc1c(C)c2c(CCC(C)(CCC(=O)O)O2)cc1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O
Studies:	Available studies(via PubChem CID)

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External database links:

PubChem CID:	121596235
CHEBI ID:	133148
HMDB ID:	HMDB0242175

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