Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	206770
Common Name:	THC carboxylic acid
Systematic Name:	(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid
RefMet Name:	THC carboxylic acid
Synonyms:	11-Nor-9-carboxy-delta-9-tetrahydrocannabinol [PubChem Synonyms]
Exact Mass:	344.1988 (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:	C21H28O4
InChIKey:	YOVRGSHRZRJTLZ-HZPDHXFCSA-N
ClassyFire superclass:	Organoheterocyclic compounds
SMILES:	CCCCCc1cc(c2[C@@H]3C=C(CC[C@H]3C(C)(C)Oc2c1)C(=O)O)O
Studies:	Available studies (via RefMet name)

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PubChem CID:	108207
CHEBI ID:	77273
Chemspider ID:	97282

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