Structure Database (LMSD)

Systematic Name
Benzyl 27-methyloctacosanoate
Synonyms
LM ID
LMFA07011171
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)
XECKKZZQPPUCAD-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C36H64O2/c1-34(2)29-25-22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23-28-32-36(37)38-33-35-30-26-24-27-31-35/h24,26-27,30-31,34H,3-23,25,28-29,32-33H2,1-2H3
SMILES (Click to copy)
O=C(CCCCCCCCCCCCCCCCCCCCCCCCCC(C)C)OCC1=CC=CC=C1

Other Databases

PubChem CID
171118609

Calculated Physicochemical Properties

Heavy Atoms 38
Rings 1
Aromatic Rings 1
Rotatable Bonds 29
Van der Waals Molecular Volume 615.12
Topological Polar Surface Area 26.30
Hydrogen Bond Donors
Hydrogen Bond Acceptors 2
logP 12.14
Molar Refractivity 166.50

Admin

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