Structure Database (LMSD)

Common Name
Socialane
Systematic Name
1-(6,10,14,18,22,26,30-heptamethylhentriacontan-2-yl)-4-methylbenzene
Synonyms
LM ID
LMPR01080072
Formula
C45H84
Exact Mass
Calculate m/z
624.657301
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Isoprenoids [PR01]
Polyterpenes [PR0108]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Hypogastrura socialis (#1458444)
Collembola (#30001)
Socialane, a Nonaprenyl Terpene Hydrocarbon Surface Lipid from the Collembola Hypogastrura socialis.,
Chemistry, 2024
Pubmed ID: 38445549

String Representations

InChiKey (Click to copy)
ZYLVQDVXRACERA-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C45H84/c1-36(2)18-11-19-37(3)20-12-21-38(4)22-13-23-39(5)24-14-25-40(6)26-15-27-41(7)28-16-29-42(8)30-17-31-44(10)45-34-32-43(9)33-35-45/h32-42,44H,11-31H2,1-10H3
SMILES (Click to copy)
CC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)C1=CC=C(C)C=C1

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 1
Aromatic Rings 1
Rotatable Bonds 29
Van der Waals Molecular Volume 755.88
Topological Polar Surface Area 0.00
Hydrogen Bond Donors
Hydrogen Bond Acceptors
logP 15.76
Molar Refractivity 206.37

Admin

Created at
15th Apr 2025
Updated at
15th Apr 2025