Structure Database (LMSD)

Systematic Name
Benzyl 23-methyltetracosanoate
Synonyms
LM ID
LMFA07011161
Formula
C32H56O2
Exact Mass
Calculate m/z
472.42803
Sum Composition
WE 32:4
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)
KBDQLOARGBJBOR-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C32H56O2/c1-30(2)25-21-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-24-28-32(33)34-29-31-26-22-20-23-27-31/h20,22-23,26-27,30H,3-19,21,24-25,28-29H2,1-2H3
SMILES (Click to copy)
O=C(CCCCCCCCCCCCCCCCCCCCCC(C)C)OCC1=CC=CC=C1

Other Databases

PubChem CID
171118601

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 1
Aromatic Rings 1
Rotatable Bonds 25
Van der Waals Molecular Volume 545.92
Topological Polar Surface Area 26.30
Hydrogen Bond Donors
Hydrogen Bond Acceptors 2
logP 10.58
Molar Refractivity 148.03

Admin

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