Structure Database (LMSD)

Common Name
23-methylpentacosane-2-one
Systematic Name
23-methylpentacosane-2-one
Synonyms
LM ID
LMFA12000386
Formula
C26H52O
Exact Mass
Calculate m/z
380.401816
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Oxygenated hydrocarbons [FA12]

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)
PNUIVQWZHMXTOO-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C26H52O/c1-4-25(2)23-21-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-22-24-26(3)27/h25H,4-24H2,1-3H3
SMILES (Click to copy)
C(CCCCCCCCCCCCCCCCCCCCC(C)CC)(=O)C

Other Databases

PubChem CID
171118845

Calculated Physicochemical Properties

Heavy Atoms 27
Rings
Aromatic Rings
Rotatable Bonds 22
Van der Waals Molecular Volume 464.51
Topological Polar Surface Area 17.07
Hydrogen Bond Donors
Hydrogen Bond Acceptors 1
logP 9.42
Molar Refractivity 122.48

Admin

Created at
1st Jul 2021
Updated at
1st Jul 2021