Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	1907
Common Name:	Chaulmoogric acid
Systematic Name:	13R-(2-cyclopentenyl)-tridecanoic acid
RefMet Name:	Chaulmoogric acid
Synonyms:	2-cyclopentene-1-tridecanoic acid; 13-(2-cyclopenten-1-yl)tridecanoic acid; 13-(cyclopent-2-enyl)-n-tridecanoic acid [PubChem Synonyms]
Exact Mass:	280.2402 (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:	C18H32O2
InChIKey:	XMVQWNRDPAAMJB-KRWDZBQOSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty Acids and Conjugates [FA01]
LIPID MAPS subclass:	Carbocyclic fatty acids [FA0114]
MoNA MS spectra:	View MS spectra
SMILES:	C(CCCCCCC(=O)O)CCCCC[C@H]1C=CCC1
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:	12302887
LIPID MAPS ID:	LMFA01140017
CHEBI ID:	61389
Plant Metabolite Hub(Pmhub):	MS000011866

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