Structure Database (LMSD)

Common Name
2-Hentriacontanone
Systematic Name
Hentriacontane-2-one
Synonyms
LM ID
LMFA12000395
Formula
C31H62O
Exact Mass
Calculate m/z
450.480066
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

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)
KTGKDWJBRNYLBP-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C31H62O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31(2)32/h3-30H2,1-2H3
SMILES (Click to copy)
C(CCCCCCCCCCCCCCCCCCCCCCCCCCCCC)(=O)C

Other Databases

PubChem CID
182185

Calculated Physicochemical Properties

Heavy Atoms 32
Rings
Aromatic Rings
Rotatable Bonds 28
Van der Waals Molecular Volume 551.01
Topological Polar Surface Area 17.07
Hydrogen Bond Donors
Hydrogen Bond Acceptors 1
logP 11.52
Molar Refractivity 145.63

Admin

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