Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37059
Common Name:	cis-Aconitic acid
Systematic Name:	(1Z)-prop-1-ene-1,2,3-tricarboxylic acid
RefMet Name:	cis-Aconitic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	174.0164 (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:	C6H6O6
InChIKey:	GTZCVFVGUGFEME-IWQZZHSRSA-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]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C(=C(CC(=O)O)/C(=O)O)/C(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

Calculated physicochemical properties (?):

Heavy Atoms:	12
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	4
van der Waals Molecular volume:	154.54 Å3 molecule-1
Toplogical Polar Sufrace Area:	111.90 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	6
logP:	-0.44
Molar Refractivity:	35.61
Fraction sp3 Carbons:	0.17
sp3 Carbons:	1

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