Structure Database (LMSD)

Common Name
2-Octacosanone
Systematic Name
Octacosane-2-one
Synonyms
LM ID
LMFA12000392
Formula
C28H56O
Exact Mass
Calculate m/z
408.433115
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)
BBJSMNGJPBTQER-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C28H56O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(2)29/h3-27H2,1-2H3
SMILES (Click to copy)
C(CCCCCCCCCCCCCCCCCCCCCCCCCC)(=O)C

Other Databases

PubChem CID
10960543

Calculated Physicochemical Properties

Heavy Atoms 29
Rings
Aromatic Rings
Rotatable Bonds 25
Van der Waals Molecular Volume 499.11
Topological Polar Surface Area 17.07
Hydrogen Bond Donors
Hydrogen Bond Acceptors 1
logP 10.35
Molar Refractivity 131.78

Admin

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