Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	66071
Common Name:	(2R)-trihomocitric acid
Systematic Name:	(2R)-2-hydroxy-1,2,6-hexanetricarboxylic acid
Synonyms:	(2R)-(homo)3citric acid; (R)-trihomocitric acid [PubChem Synonyms]
Exact Mass:	234.0740 (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:	C9H14O7
InChIKey:	YNPKOQYWJZNZGP-SECBINFHSA-N
ClassyFire superclass:	Organic acids and derivatives
ClassyFire class:	Carboxylic acids and derivatives
ClassyFire subclass:	Tricarboxylic acids and derivatives
ClassyFire direct parent:	Tricarboxylic acids and derivatives
SMILES:	C(CC[C@@](CC(=O)O)(C(=O)O)O)CC(=O)O
Studies:	Available studies(via PubChem CID)

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PubChem CID:	24892804
CHEBI ID:	72698

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