Structure Database (LMSD)

O
Common Name
2-Pentacosanone
Systematic Name
Pentacosane-2-one
Synonyms
LM ID
LMFA12000384
Formula
C25H50O
Exact Mass
Calculate m/z
366.386165
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
CDTIEPBCRWXMBD-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C25H50O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(2)26/h3-24H2,1-2H3
SMILES (Click to copy)
C(CCCCCCCCCCCCCCCCCCCCCCC)(=O)C

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

Other Databases

PubChem CID
547856

Calculated Physicochemical Properties

Heavy Atoms 26
Rings
Aromatic Rings
Rotatable Bonds 22
Van der Waals Molecular Volume 447.21
Topological Polar Surface Area 17.07
Hydrogen Bond Donors
Hydrogen Bond Acceptors 1
logP 9.18
Molar Refractivity 117.93

Admin

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