Structure Database (LMSD)

Common Name
2-Tritriacontanone
Systematic Name
Tritriacontane-2-one
Synonyms
LM ID
LMFA12000397
Formula
C33H66O
Exact Mass
Calculate m/z
478.511365
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)
NJPSQBXYMKTWBI-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C33H66O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33(2)34/h3-32H2,1-2H3
SMILES (Click to copy)
C(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)(=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

CHEBI ID
177785
PubChem CID
547869

Calculated Physicochemical Properties

Heavy Atoms 34
Rings
Aromatic Rings
Rotatable Bonds 30
Van der Waals Molecular Volume 585.61
Topological Polar Surface Area 17.07
Hydrogen Bond Donors
Hydrogen Bond Acceptors 1
logP 12.30
Molar Refractivity 154.86

Admin

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