Structure Database (LMSD)

Common Name
Cannabidiolic acid
Systematic Name
Synonyms
LM ID
LMPK13120003
Formula
C22H30O4
Exact Mass
Calculate m/z
358.21441
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Aromatic polyketides [PK13]
Other aromatic polyketides [PK1312]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Cannabis sativa (#3483)
Magnoliopsida (#3398)
Hashish. IV. The isolation and structure of cannabinolic cannabidiolic and cannabigerolic acids.,
Tetrahedron, 1965
Pubmed ID: 5879350

String Representations

InChiKey (Click to copy)
WVOLTBSCXRRQFR-DLBZAZTESA-N
InChi (Click to copy)
InChI=1S/C22H30O4/c1-5-6-7-8-15-12-18(23)20(21(24)19(15)22(25)26)17-11-14(4)9-10-16(17)13(2)3/h11-12,16-17,23-24H,2,5-10H2,1,3-4H3,(H,25,26)/t16-,17+/m0/s1
SMILES (Click to copy)
[C@]1([H])([C@H](C(=C)C)CCC(C)=C1)C1C(O)=C(C(O)=O)C(CCCCC)=CC=1O

Other Databases

KEGG ID
C10784
CHEBI ID
3359
PubChem CID
160570
Cayman ID
18090
GuidePharm ID
10600

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 2
Aromatic Rings 1
Rotatable Bonds 7
Van der Waals Molecular Volume 372.86
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 5.54
Molar Refractivity 104.00

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Created at
-
Updated at
31st Jul 2024