LIPID MAPS

Structure Database (LMSD)

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Common Name

Cannabidiol

Systematic Name

2-[(1R,6R)-3-methyl-6-(1-methylethenyl)-2-cyclohexen-1-yl]-5-pentyl-1,3-benzenediol

Synonyms

CBD
(-)-Cannabidiol

LM ID

LMPK13120005

Formula

C₂₁H₃₀O₂

Exact Mass

Calculate m/z

314.22458

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

QHMBSVQNZZTUGM-ZWKOTPCHSA-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)

[C@H]1(C=C(CC[C@H]1C(=C)C)C)C1C(O)=CC(CCCCC)=CC=1O

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Cannabis sativa (#3483)

Magnoliopsida (#3398)

No citation found

Other Databases

CHEBI ID

69478

PubChem CID

644019

PDB ID

P0T

GuidePharm ID

4150

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

Admin

Created at

1st Jul 2022

Updated at