Structure database (LMSD)

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LM IDLMFA04000054
Common Name14S,21S-diHDHA
Systematic Name14S,21S-dihydroxy-4Z,7Z,10Z,12E,16Z,19Z-docosahexaenoic acid
Synonyms-
Exact Mass
360.2301 (neutral)    Calculate m/z:
FormulaC22H32O4
CategoryFatty Acyls [FA]
Main ClassDocosanoids [FA04]
Sub ClassOther Docosanoids [FA0400]
Alternative ClassesUnsaturated fatty acids[FA0103], Hydroxy fatty acids[FA0105]
PubChem CID52921994
InChIKeyFRJZMMUVPROLHN-PPFGPZQYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C22H32O4/c1-20(23)16-12-10-11-14-18-21(24)17-13-8-6-4-2-3-5-7-9-15-19-2
2(25)26/h2-3,6-9,11-14,16-17,20-21,23-24H,4-5,10,15,18-19H2,1H3,(H,25,26)/b3-2-,
8-6-,9-7-,14-11-,16-12-,17-13+/t20-,21+/m0/s1
SMILESC(CC/C=C\C/C=C\C/C=C\C=C\[C@@H](O)C/C=C\C/C=C\[C@@H](O)C)(=O)O
StatusActive
ReferencesNovel 14,21-dihydroxy-docosahexaenoic acids:
structures, formation pathways, and enhancement of wound healing
Yan Lu, Haibin Tian, and Song Hong
J. Lipid Res. 2010 51:(5) 923-932
Calculated physicochemical properties (?):
 Heavy Atoms26Rings0Aromatic Rings0Rotatable Bonds14
 van der Waals
Molecular Volume
405.84Topological Polar
Surface Area
77.76Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
4
 logP5.06Molar
Refractivity
108.89