Structure Database (LMSD)

Systematic Name
Benzyl heptacosanoate
Synonyms
LM ID
LMFA07011168
Formula
C34H60O2
Exact Mass
Calculate m/z
500.45933
Sum Composition
WE 34:4
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)
JRBSHYRTZXMQPX-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C34H60O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-31-34(35)36-32-33-29-26-25-27-30-33/h25-27,29-30H,2-24,28,31-32H2,1H3
SMILES (Click to copy)
O=C(CCCCCCCCCCCCCCCCCCCCCCCCCC)OCC1=CC=CC=C1

Other Databases

PubChem CID
171118607

Calculated Physicochemical Properties

Heavy Atoms 36
Rings 1
Aromatic Rings 1
Rotatable Bonds 28
Van der Waals Molecular Volume 580.52
Topological Polar Surface Area 26.30
Hydrogen Bond Donors
Hydrogen Bond Acceptors 2
logP 11.50
Molar Refractivity 157.34

Admin

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