Structure Database (LMSD)

Systematic Name
Benzyl 28-methylnonacosanoate
Synonyms
LM ID
LMFA07011174
Formula
C37H66O2
Exact Mass
Calculate m/z
542.50628
Sum Composition
WE 37:4
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)
HBOJNSSWLARNIR-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C37H66O2/c1-35(2)30-26-23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-29-33-37(38)39-34-36-31-27-25-28-32-36/h25,27-28,31-32,35H,3-24,26,29-30,33-34H2,1-2H3
SMILES (Click to copy)
O=C(CCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C)OCC1=CC=CC=C1

Other Databases

PubChem CID
171118612

Calculated Physicochemical Properties

Heavy Atoms 39
Rings 1
Aromatic Rings 1
Rotatable Bonds 30
Van der Waals Molecular Volume 632.42
Topological Polar Surface Area 26.30
Hydrogen Bond Donors
Hydrogen Bond Acceptors 2
logP 12.53
Molar Refractivity 171.12

Admin

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