Structure Database (LMSD)

O O
Common Name
Lignoceric acid benzyl ester
Systematic Name
Benzyl tetracosanoate
Synonyms
LM ID
LMFA07011160
Formula
C31H54O2
Exact Mass
Calculate m/z
458.41238
Sum Composition
WE 31:4
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
ZUUNXRXNMCSNJN-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C31H54O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-31(32)33-29-30-26-23-22-24-27-30/h22-24,26-27H,2-21,25,28-29H2,1H3
SMILES (Click to copy)
O=C(CCCCCCCCCCCCCCCCCCCCCCC)OCC1=CC=CC=C1

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

Other Databases

PubChem CID
20071241

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 1
Aromatic Rings 1
Rotatable Bonds 25
Van der Waals Molecular Volume 528.62
Topological Polar Surface Area 26.30
Hydrogen Bond Donors
Hydrogen Bond Acceptors 2
logP 10.33
Molar Refractivity 143.49

Admin

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