Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	66082
Common Name:	cis-trihomoaconitic acid
Systematic Name:	(1Z)-hex-1-ene-1,2,6-tricarboxylic acid
Synonyms:	(Z)-1,2,6-hex-1-enetricarboxylic acid; (Z)-trihomoaconitic acid; cis-(homo)3aconitic acid [PubChem Synonyms]
Exact Mass:	216.0634 (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:	C9H12O6
InChIKey:	NGULBISQWGMRGK-WAYWQWQTSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Carboxylic acids and derivatives [C0000265]
ClassyFire subclass:	Tricarboxylic acids and derivatives [C0001986]
ClassyFire direct parent:	Tricarboxylic acids and derivatives [C0001986]
SMILES:	C(CCC(=O)O)C/C(=C/C(=O)O)/C(=O)O
Studies:	Available studies(via PubChem CID)

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PubChem CID:	25244229
CHEBI ID:	72711

Calculated physicochemical properties (?):

Heavy Atoms:	15
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	7
van der Waals Molecular volume:	206.44 Å3 molecule-1
Toplogical Polar Sufrace Area:	111.90 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	6
logP:	0.73
Molar Refractivity:	49.46
Fraction sp3 Carbons:	0.44
sp3 Carbons:	4

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