Structure Database (LMSD)

Systematic Name
Benzyl 24-methylpentacosanoate
Synonyms
LM ID
LMFA07011163
Formula
C33H58O2
Exact Mass
Calculate m/z
486.44368
Sum Composition
WE 33:4
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)
PBSCVMAABIVXCM-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C33H58O2/c1-31(2)26-22-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-25-29-33(34)35-30-32-27-23-21-24-28-32/h21,23-24,27-28,31H,3-20,22,25-26,29-30H2,1-2H3
SMILES (Click to copy)
O=C(CCCCCCCCCCCCCCCCCCCCCCC(C)C)OCC1=CC=CC=C1

Other Databases

PubChem CID
171118603

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 1
Aromatic Rings 1
Rotatable Bonds 26
Van der Waals Molecular Volume 563.22
Topological Polar Surface Area 26.30
Hydrogen Bond Donors
Hydrogen Bond Acceptors 2
logP 10.97
Molar Refractivity 152.65

Admin

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