Structure database (LMSD)

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LM IDLMPK13120003
Common NameCannabidiolic acid
Systematic Name-
Synonyms-
Exact Mass
358.2144 (neutral)    Calculate m/z:
FormulaC22H30O4
CategoryPolyketides [PK]
Main ClassAromatic polyketides [PK13]
Sub ClassOther aromatic polyketides [PK1312]
PubChem CID160570
KEGG IDC10784
CHEBI ID3359
CAYMAN ID18090
InChIKeyWVOLTBSCXRRQFR-DLBZAZTESA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
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
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SMILES
[C@]1([H])([C@H](C(=C)C)CCC(C)=C1)C1C(O)=C(C(O)=O)C(CCCCC)=CC=1O
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms26Rings2Aromatic Rings1Rotatable Bonds7
 van der Waals
Molecular Volume
372.86Topological Polar
Surface Area
77.76Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
4
 logP5.54Molar
Refractivity
104.00