Structure Database (LMSD)

Common Name
22-methyltetracosane-2-one
Systematic Name
22-methyltetracosane-2-one
Synonyms
LM ID
LMFA12000383
Formula
C25H50O
Exact Mass
Calculate m/z
366.386165
Status
Active
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)
YWMGHBKPVOEZNS-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C25H50O/c1-4-24(2)22-20-18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-21-23-25(3)26/h24H,4-23H2,1-3H3
SMILES (Click to copy)
C(CCCCCCCCCCCCCCCCCCCC(C)CC)(=O)C

Other Databases

PubChem CID
171118844

Calculated Physicochemical Properties

Heavy Atoms 26
Rings
Aromatic Rings
Rotatable Bonds 21
Van der Waals Molecular Volume 447.21
Topological Polar Surface Area 17.07
Hydrogen Bond Donors
Hydrogen Bond Acceptors 1
logP 9.03
Molar Refractivity 117.86

Admin

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