Structure Database (LMSD)

Systematic Name
Benzyl nonacosanoate
Synonyms
LM ID
LMFA07011173
Formula
C36H64O2
Exact Mass
Calculate m/z
528.49063
Sum Composition
WE 36:4
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)
CTGKQRAKQRMVJX-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C36H64O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-30-33-36(37)38-34-35-31-28-27-29-32-35/h27-29,31-32H,2-26,30,33-34H2,1H3
SMILES (Click to copy)
O=C(CCCCCCCCCCCCCCCCCCCCCCCCCCCC)OCC1=CC=CC=C1

Other Databases

PubChem CID
171118611

Calculated Physicochemical Properties

Heavy Atoms 38
Rings 1
Aromatic Rings 1
Rotatable Bonds 30
Van der Waals Molecular Volume 615.12
Topological Polar Surface Area 26.30
Hydrogen Bond Donors
Hydrogen Bond Acceptors 2
logP 12.28
Molar Refractivity 166.57

Admin

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