Structure database (LMSD)

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LM IDLMFA00000029
Common Name22-dimethylarsinoyl-(5Z,8Z, 11Z,14Z,17Z,20Z)-docosahexaenoic acid
Systematic Name22-dimethylarsinoyl-(5Z,7Z, 11Z,14Z,17Z,20Z)-docosahexaenoic acid
Synonyms-
Exact Mass
448.1959 (neutral)    Calculate m/z:
FormulaC24H37O3As
CategoryFatty Acyls [FA]
Main ClassOther Fatty Acyls [FA00]
Sub Class-
Alternative ClassesUnsaturated fatty acids[FA0103]
PubChem CID-
InChIKeyGJSMHUXGVHPNKH-GANQPYOASA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=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-
SMILESC([As](C)(=O)C)/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(O)=O
StatusActive
ReferencesIdentification and Quantification of Arsenolipids Using Reversed-Phase HPLC Coupled Simultaneously to High-Resolution ICPMS and High-Resolution Electrospray MS without Species-Specific Standards. Kenneth O. Amayo, Asta Petursdottir, Chris Newcombe, Helga Gunnlaugsdottir, Andrea Raab, Eva M. Krupp, and Jörg Feldmann. Anal. Chem., 2011, 83 (9), pp 3589–3595. DOI: 10.1021/ac2005873

https://pubs.acs.org/doi/full/10.1021/ac2005873
Calculated physicochemical properties (?):
 Heavy Atoms28Rings0Aromatic Rings0Rotatable Bonds16
 van der Waals
Molecular Volume
453.57Topological Polar
Surface Area
54.37Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP7.16Molar
Refractivity
122.39