Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43806
Common Name:	Cucurbic acid
Systematic Name:	2-{3-hydroxy-2-[(2E)-pent-2-en-1-yl]cyclopentyl}acetic acid
RefMet Name:	Cucurbic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	212.1412 (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:	C12H20O3
InChIKey:	LYSGIJUGUGJIPS-ONEGZZNKSA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
SMILES:	CC/C=C/CC1C(CCC1O)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:	6123064
HMDB ID:	HMDB0029388
Chemspider ID:	19015737
Plant Metabolite Hub(Pmhub):	MS000019951

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