Structure Database (LMSD)

Systematic Name
Benzyl 24-methylhexacosanoate
Synonyms
LM ID
LMFA07011167
Formula
C34H60O2
Exact Mass
Calculate m/z
500.45933
Sum Composition
WE 34:4
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Wax monoesters [FA0701]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Primula veris (#170927)
Magnoliopsida (#3398)
Very-Long-Chain Wax Constituents from Primula veris and P. acaulis: Does the Paradigm of Non-Branched vs. Branched Chain Dominance Universally Hold in all Plant Taxa?,
Chem Biodivers, 2021
Pubmed ID: 34028186

String Representations

InChiKey (Click to copy)
ITWXBLYWDCQQTK-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C34H60O2/c1-3-32(2)27-23-20-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21-26-30-34(35)36-31-33-28-24-22-25-29-33/h22,24-25,28-29,32H,3-21,23,26-27,30-31H2,1-2H3
SMILES (Click to copy)
O=C(CCCCCCCCCCCCCCCCCCCCCCC(C)CC)OCC1=CC=CC=C1

Other Databases

PubChem CID
171118606

Calculated Physicochemical Properties

Heavy Atoms 36
Rings 1
Aromatic Rings 1
Rotatable Bonds 27
Van der Waals Molecular Volume 580.52
Topological Polar Surface Area 26.30
Hydrogen Bond Donors
Hydrogen Bond Acceptors 2
logP 11.36
Molar Refractivity 157.27

Admin

Created at
23rd Jun 2021
Updated at
23rd Jun 2021