Structure Database (LMSD)

Systematic Name
Benzyl octacosanoate
Synonyms
LM ID
LMFA07011170
Formula
C35H62O2
Exact Mass
Calculate m/z
514.47498
Sum Composition
WE 35:4
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)
ZNQFQCYMBZOKPV-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C35H62O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-32-35(36)37-33-34-30-27-26-28-31-34/h26-28,30-31H,2-25,29,32-33H2,1H3
SMILES (Click to copy)
O=C(CCCCCCCCCCCCCCCCCCCCCCCCCCC)OCC1=CC=CC=C1

Other Databases

PubChem CID
71333361

Calculated Physicochemical Properties

Heavy Atoms 37
Rings 1
Aromatic Rings 1
Rotatable Bonds 29
Van der Waals Molecular Volume 597.82
Topological Polar Surface Area 26.30
Hydrogen Bond Donors
Hydrogen Bond Acceptors 2
logP 11.89
Molar Refractivity 161.95

Admin

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