Structure database (LMSD)

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LM IDLMPK13120002
Common NameCannabinol (W)
Systematic Name-
Synonyms-
Exact Mass
310.1933 (neutral)    Calculate m/z:
FormulaC21H26O2
CategoryPolyketides [PK]
Main ClassAromatic polyketides [PK13]
Sub ClassOther aromatic polyketides [PK1312]
PubChem CID2543
KEGG IDC07580
CHEBI ID3360
CAYMAN IDISO60183
InChIKeyVBGLYOIFKLUMQG-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C21H26O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h9-13,22H,5-8H2,1-4H3
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SMILES
C12C=C(C=CC=1C(OC1C=C(C=C(O)C2=1)CCCCC)(C)C)C
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MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms23Rings3Aromatic Rings2Rotatable Bonds4
 van der Waals
Molecular Volume
314.72Topological Polar
Surface Area
31.53Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP5.73Molar
Refractivity
95.16