Structure Database (LMSD)

O
Common Name
37:3 methyl alkenone
Systematic Name
8E,15E,22E-heptatriacontatetraen-2-one
Synonyms
LM ID
LMFA12000376
Formula
C37H68O
Exact Mass
Calculate m/z
528.527015
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)
BVZVGJNVBQWQNU-OVNHWCOASA-N
InChi (Click to copy)
InChI=1S/C37H68O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37(2)38/h16-17,23-24,30-31H,3-15,18-22,25-29,32-36H2,1-2H3/b17-16+,24-23+,31-30+
SMILES (Click to copy)
C(/C=C/CCCCC/C=C/CCCCCCCCCCCCCC)CCCC/C=C/CCCCCC(=O)C

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Isochrysis sp. (#40639)
Synthesis and Analysis of an Alkenone-Free Biodiesel from Isochrysis sp.,
Energy Fuels, 2014

Other Databases

PubChem CID
14187667

Calculated Physicochemical Properties

Heavy Atoms 38
Rings 0
Aromatic Rings 0
Rotatable Bonds 31
Van der Waals Molecular Volume 646.89
Topological Polar Surface Area 17.07
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 13.19
Molar Refractivity 173.05

Admin

Created at
7th Jun 2020
Updated at
7th Jun 2020