Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	46265
Common Name:	Anacardic acid
Systematic Name:	2-hydroxy-6-[(8Z,11Z)-pentadeca-8,11-dien-1-yl]benzoic acid
RefMet Name:	Anacardic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	344.2351 (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:	C22H32O3
InChIKey:	KAOMOVYHGLSFHQ-UTOQUPLUSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Benzoic acids and derivatives [C0000176]
ClassyFire direct parent:	Salicylic acids [C0002514]
SMILES:	CCC/C=C\C/C=C\CCCCCCCc1cccc(c1C(=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:	11824131
LIPID MAPS ID:	LMPK15040009
HMDB ID:	HMDB0033896
Chemspider ID:	9998782
Plant Metabolite Hub(Pmhub):	MS000094496

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