Structure Database (LMSD)

Common Name
Cembrene-A
Systematic Name
Synonyms
LM ID
LMPR0104190005
Formula
C20H32
Exact Mass
Calculate m/z
272.2504
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C20 isoprenoids (diterpenes) [PR0104]
Cembrane diterpenoids [PR010419]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
unclassified Litophyton (#2641924)
Anthozoa (#6101)
Marine natural products: cembrene-A and cembrene-C from a soft coral, Nephthea species,
J Org Chem, 1978

String Representations

InChiKey (Click to copy)
VWSPQDDPRITBAM-GDVLXBNMSA-N
InChi (Click to copy)
InChI=1S/C20H32/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,11-12,20H,1,6-7,9-10,13-15H2,2-5H3/b17-8+,18-12+,19-11+
SMILES (Click to copy)
CC1=CCCC(=CCC(CCC(=CCC1)C)C(=C)C)C

Other Databases

PubChem CID
5384141

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 1
Aromatic Rings
Rotatable Bonds 1
Van der Waals Molecular Volume 331.64
Topological Polar Surface Area 0.00
Hydrogen Bond Donors
Hydrogen Bond Acceptors
logP 6.76
Molar Refractivity 91.89

Admin

Created at
15th Mar 2024
Updated at
15th Mar 2024