Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	1933
Common Name:	Dodecanedioic acid
Systematic Name:	Dodecanedioic acid
RefMet Name:	Dodecanedioic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	230.1518 (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:	C12H22O4
InChIKey:	TVIDDXQYHWJXFK-UHFFFAOYSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty Acids and Conjugates [FA01]
LIPID MAPS subclass:	Dicarboxylic acids [FA0117]
MoNA MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C(CCCCCC(=O)O)CCCCC(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	12736
LIPID MAPS ID:	LMFA01170009
CHEBI ID:	4676
HMDB ID:	HMDB0000623
KEGG ID:	C02678
Chemspider ID:	12213
METLIN ID:	5596
MetaCyc ID:	CPD-10670
NP-MRD ID(NMR):	NP0001111
EPA CompTox DB:	DTXCID607297
Plant Metabolite Hub(Pmhub):	MS000000827

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