Structure Database (LMSD)

Common Name
1-dimethylarsinoyl-(3Z,6Z,9Z,12Z,15Z,18Z)-docosahexaene
Systematic Name
1-dimethylarsinoyl-(3Z,6Z,9Z,12Z,15Z,18Z)-docosahexaene
Synonyms
LM ID
LMFA11000717
Formula
C24H39OAs
Exact Mass
Calculate m/z
418.221686
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Hydrocarbons [FA11]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Mallotus villosus (#30960)
Actinopteri (#186623)
Arsenolipids in marine oils and fats: A review of occurrence, chemistry and future research needs.,
Food Chemistry, 2012

String Representations

InChiKey (Click to copy)
HMJBSBOBGPIMOY-WSDBEMKQSA-N
InChi (Click to copy)
InChI=1S/C24H39AsO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(2,3)26/h6-7,9-10,12-13,15-16,18-19,21-22H,4-5,8,11,14,17,20,23-24H2,1-3H3/b7-6-,10-9-,13-12-,16-15-,19-18-,22-21-
SMILES (Click to copy)
C(C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC)[As](C)(=O)C

Other Databases

CHEBI ID
186889
PubChem CID
102425049

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 0
Aromatic Rings 0
Rotatable Bonds 15
Van der Waals Molecular Volume 438.63
Topological Polar Surface Area 17.07
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 8.10
Molar Refractivity 120.43

Admin

Created at
-
Updated at
27th May 2021