Structure Database (LMSD)

Common Name
Neocembrene
Systematic Name
Synonyms
LM ID
LMPR0104190001
Formula
C20H32
Exact Mass
Calculate m/z
272.2504
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

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
Nasutitermes exitiosus (#114634)
Insecta (#50557)
Neocembrene-A, a termite trail pheromone,
J. Chem. Soc., Perkin Trans. 1, 1972

String Representations

InChiKey (Click to copy)
VWSPQDDPRITBAM-KPGNMOGWSA-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+/t20-/m0/s1
SMILES (Click to copy)
[C@H]1(C(C)=C)CC=C(C)CCC=C(C)CCC=C(C)CC1

Other Databases

KEGG ID
C09140
CHEBI ID
82800
PubChem CID
5281384

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 1
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 331.64
Topological Polar Surface Area 0.00
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 0
logP 6.76
Molar Refractivity 91.89

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Created at
-
Updated at
15th Mar 2024