Structure Database (LMSD)
Common Name
22-dimethylarsinoyl-(5Z,8Z, 11Z,14Z,17Z,20Z)-docosahexaenoic acid
Systematic Name
22-dimethylarsinoyl-(5Z,7Z, 11Z,14Z,17Z,20Z)-docosahexaenoic acid
Synonyms
LM ID
LMFA00000029
Formula
C24H37O3As
Exact Mass
Calculate m/z
448.195866
Status
Active
3D model of 22-dimethylarsinoyl-(5Z,8Z, 11Z,14Z,17Z,20Z)-docosahexaenoic acid
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Mallotus villosus
(#30960)
Actinopteri
(#186623)
Identification and quantification of arsenolipids using reversed-phase HPLC coupled simultaneously to high-resolution ICPMS and high-resolution electrospray MS without species-specific standards.,
Anal Chem, 2011
Anal Chem, 2011
Pubmed ID:
21446761
String Representations
InChiKey (Click to copy)
GJSMHUXGVHPNKH-GANQPYOASA-N
InChi (Click to copy)
InChI=1S/C24H37AsO3/c1-25(2,28)23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24(26)27/h3-4,7-10,13-16,19,21H,5-6,11-12,17-18,20,22-23H2,1-2H3,(H,26,27)/b4-3-,9-7-,10-8-,15-13-,16-14-,21-19-
SMILES (Click to copy)
C([As](C)(=O)C)/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(O)=O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
28
Rings
0
Aromatic Rings
0
Rotatable Bonds
16
Van der Waals Molecular Volume
453.57
Topological Polar Surface Area
54.37
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
3
logP
7.16
Molar Refractivity
122.39
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Updated at
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