Structure Database (LMSD)

Systematic Name
Benzyl 26-methylheptacosanoate
Synonyms
LM ID
LMFA07011169
Formula
C35H62O2
Exact Mass
Calculate m/z
514.47498
Sum Composition
WE 35:4
Status
Curated
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)
NIPFNBDTGVZHAR-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C35H62O2/c1-33(2)28-24-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-27-31-35(36)37-32-34-29-25-23-26-30-34/h23,25-26,29-30,33H,3-22,24,27-28,31-32H2,1-2H3
SMILES (Click to copy)
O=C(CCCCCCCCCCCCCCCCCCCCCCCCC(C)C)OCC1=CC=CC=C1

Other Databases

PubChem CID
171118608

Calculated Physicochemical Properties

Heavy Atoms 37
Rings 1
Aromatic Rings 1
Rotatable Bonds 28
Van der Waals Molecular Volume 597.82
Topological Polar Surface Area 26.30
Hydrogen Bond Donors
Hydrogen Bond Acceptors 2
logP 11.75
Molar Refractivity 161.88

Admin

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