Structure database (LMSD)

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LM IDLMFA00000028
Common Name21-dimethylarsinoyl-(7Z, 10Z,13Z,16Z,19Z)-heneicosapentaenoic acid
Systematic Name21-dimethylarsinoyl (7Z, 10Z,13Z,16Z,19Z)-heneicosapentaenoic acid
Synonyms-
Exact Mass
436.1959 (neutral)    Calculate m/z:
FormulaC23H37O3As
CategoryFatty Acyls [FA]
Main ClassOther Fatty Acyls [FA00]
Sub Class-
Alternative ClassesUnsaturated fatty acids[FA0103]
PubChem CID101857688
InChIKeyULFAOEFFCWUSHM-BSFPNHDCSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C23H37AsO3/c1-24(2,27)22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23(25)26/h3,5-6,8-9,11-12,14,18,20H,4,7,10,13,15-17,19,21-22H2,1-2H3,(H,25,26)/b5-3-,8-6-,11-9-,14-12-,20-18-
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SMILES
C([As](C)(=O)C)/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O
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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 Atoms27Rings0Aromatic Rings0Rotatable Bonds16
 van der Waals
Molecular Volume
438.91Topological Polar
Surface Area
54.37Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP7.00Molar
Refractivity
117.86