Structure database (LMSD)

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LM IDLMPK13120001
Common NameCannabidiol (W)
Systematic Name-
Synonyms-
Exact Mass
314.2246 (neutral)    Calculate m/z:
FormulaC21H30O2
CategoryPolyketides [PK]
Main ClassAromatic polyketides [PK13]
Sub ClassOther aromatic polyketides [PK1312]
PubChem CID26346
KEGG IDC07578
InChIKeyQHMBSVQNZZTUGM-ZENAZSQFSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C21H30O2/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h11-13,17-18,22-23H,2,5-10H2,1,3-4H3/t17-,18?/m0/s1
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SMILES
C1(C=C(CC[C@H]1C(=C)C)C)C1C(O)=CC(CCCCC)=CC=1O
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms23Rings2Aromatic Rings1Rotatable Bonds6
 van der Waals
Molecular Volume
340.62Topological Polar
Surface Area
40.46Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
2
 logP5.85Molar
Refractivity
97.04