Structure Database (LMSD)

Common Name
Cannabidiol
Systematic Name
Synonyms
LM ID
LMPK13120001
Formula
C21H30O2
Exact Mass
Calculate m/z
314.22458
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. I. The structure of cannabidiol.,
Tetrahedron, 1963
Pubmed ID: 5879214

String Representations

InChiKey (Click to copy)
QHMBSVQNZZTUGM-ZENAZSQFSA-N
InChi (Click to copy)
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
SMILES (Click to copy)
C1(C=C(CC[C@H]1C(=C)C)C)C1C(O)=CC(CCCCC)=CC=1O

Other Databases

Wikipedia
Cannabidiol
KEGG ID
C07578
PubChem CID
26346

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 2
Aromatic Rings 1
Rotatable Bonds 6
Van der Waals Molecular Volume 340.62
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 5.85
Molar Refractivity 97.04

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Created at
-
Updated at
31st Mar 2021