Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	2008
Common Name:	3-hexenedioic acid
Systematic Name:	3E-hexenedioic acid
RefMet Name:	3-Hexenedioic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	144.0423 (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:	C6H8O4
InChIKey:	YHGNXQAFNHCBTK-OWOJBTEDSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty Acids and Conjugates [FA01]
LIPID MAPS subclass:	Dicarboxylic acids [FA0117]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C(=CCC(=O)O)/CC(=O)O
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5351896
LIPID MAPS ID:	LMFA01170087
CHEBI ID:	86952
HMDB ID:	HMDB0000393
Chemspider ID:	4508880
METLIN ID:	5382
BMRB ID:	bmse000596
NP-MRD ID(NMR):	NP0000282

Calculated physicochemical properties (?):

Heavy Atoms:	10
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	4
van der Waals Molecular volume:	139.60 Å3 molecule-1
Toplogical Polar Sufrace Area:	74.60 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	4
logP:	0.49
Molar Refractivity:	33.65
Fraction sp3 Carbons:	0.33
sp3 Carbons:	2

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