RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0188382
RefMet name	Cannabidiolic acid
Systematic name	2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoic acid
Synonyms	PubChem Synonyms
Exact mass	358.214410 (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+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C22H30O4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	27991 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	WVOLTBSCXRRQFR-DLBZAZTESA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCCCCc1cc(c([C@@H]2C=C(C)CC[C@H]2C(=C)C)c(c1C(=O)O)O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Polyketides
Main Class	Aromatic polyketides
Sub Class	Other aromatic polyketides
Distribution of Cannabidiolic acid in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Cannabidiolic acid
External Links
Pubchem CID	160570
LIPID MAPS	LMPK13120003
ChEBI ID	3359
KEGG ID	C10784
HMDB ID	HMDB0249587
EPA CompTox	DTXCID50214670
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)