Structure Database (LMSD)

Common Name
21-HDHA
Systematic Name
21-hydroxy-4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoic acid
Synonyms
LM ID
LMFA04000060
Formula
C22H32O3
Exact Mass
Calculate m/z
344.235145
Sum Composition
FA 22:6;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Docosanoids [FA04]
Other Docosanoids [FA0400]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Hydroxy fatty acids [FA0105]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Mus musculus (#10090)
Mammalia (#40674)
Novel 14,21-dihydroxy-docosahexaenoic acids: structures, formation pathways, and enhancement of wound healing.,
J Lipid Res, 2010
Pubmed ID: 19965612

String Representations

InChiKey (Click to copy)
IXAMNXQQWDOFMN-NZONWQNASA-N
InChi (Click to copy)
InChI=1S/C22H32O3/c1-21(23)19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-22(24)25/h2,4-5,7-8,10-11,13-14,16-17,19,21,23H,3,6,9,12,15,18,20H2,1H3,(H,24,25)/b4-2-,7-5-,10-8-,13-11-,16-14-,19-17-
SMILES (Click to copy)
C(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C(O)C)(=O)O

Other Databases

CHEBI ID
132325
PubChem CID
52922000
SwissLipids ID
SLM:000501496

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 0
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 397.05
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 5.81
Molar Refractivity 106.99

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Updated at
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