Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69907
Common Name:	C12457
Systematic Name:	2-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]acetic acid
Synonyms:	AC1L9FC0 [PubChem Synonyms]
Exact Mass:	236.1049 (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:	C13H16O4
InChIKey:	VBHJEUYYPUPECH-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Phenols [C0000134]
ClassyFire subclass:	1-hydroxy-2-unsubstituted benzenoids [C0004646]
ClassyFire direct parent:	1-hydroxy-2-unsubstituted benzenoids [C0004646]
SMILES:	CC(=CCc1cc(ccc1O)C(C(=O)O)O)C
Studies:	Available studies(via PubChem CID)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	443851
HMDB ID:	HMDB0135908
KEGG ID:	C12457
Plant Metabolite Hub(Pmhub):	MS000023110

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