Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	1926
Common Name:	Traumatic acid
Systematic Name:	2E-dodecenedioic acid
RefMet Name:	Traumatic acid
Synonyms:	trans-2-dodecenedioic acid [PubChem Synonyms]
Exact Mass:	228.1362 (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:	C12H20O4
InChIKey:	MAZWDMBCPDUFDJ-VQHVLOKHSA-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(CCCCCC(=O)O)CC/C=C/C(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5283028
LIPID MAPS ID:	LMFA01170002
CHEBI ID:	545687
HMDB ID:	HMDB0000933
KEGG ID:	C16308
Chemspider ID:	4446155
METLIN ID:	5882
NP-MRD ID(NMR):	NP0000710
Plant Metabolite Hub(Pmhub):	MS000025056

Calculated physicochemical properties (?):

Heavy Atoms:	16
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	10
van der Waals Molecular volume:	243.40 Å3 molecule-1
Toplogical Polar Sufrace Area:	74.60 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	4
logP:	2.83
Molar Refractivity:	61.35
Fraction sp3 Carbons:	0.67
sp3 Carbons:	8

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