Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	2010
Common Name:	3-hydroxy-dodecanedioic acid
Systematic Name:	3-hydroxy-dodecanedioic acid
RefMet Name:	3-Hydroxy-dodecanedioic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	246.1467 (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:	C12H22O5
InChIKey:	FYVQCLGZFXHEGL-UHFFFAOYSA-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(CCCCC(=O)O)CCCC(CC(=O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	16663321
LIPID MAPS ID:	LMFA01170089
CHEBI ID:	145961
HMDB ID:	HMDB0000413
Chemspider ID:	13628081
METLIN ID:	5402
NP-MRD ID(NMR):	NP0000193
Plant Metabolite Hub(Pmhub):	MS000221924

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