Structure Database (LMSD)

O
Common Name
2-Heptacosanone
Systematic Name
heptacosane-2-one
Synonyms
LM ID
LMFA12000389
Formula
C27H54O
Exact Mass
Calculate m/z
394.417465
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)
MJEFMWGOVVCQIK-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C27H54O/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(2)28/h3-26H2,1-2H3
SMILES (Click to copy)
C(CCCCCCCCCCCCCCCCCCCCCCCCC)(=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
547857

Calculated Physicochemical Properties

Heavy Atoms 28
Rings
Aromatic Rings
Rotatable Bonds 24
Van der Waals Molecular Volume 481.81
Topological Polar Surface Area 17.07
Hydrogen Bond Donors
Hydrogen Bond Acceptors 1
logP 9.96
Molar Refractivity 127.16

Admin

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