Structure Database (LMSD)

Common Name
14S-HDHA
Systematic Name
14S-hydroxy-4Z,7Z,10Z,12E,16Z,19Z-docosahexaenoic acid
Synonyms
LM ID
LMFA04000058
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
View ion mobility data

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)
ZNEBXONKCYFJAF-OUKOMXQNSA-N
InChi (Click to copy)
InChI=1S/C22H32O3/c1-2-3-4-5-12-15-18-21(23)19-16-13-10-8-6-7-9-11-14-17-20-22(24)25/h3-4,6-7,10-16,19,21,23H,2,5,8-9,17-18,20H2,1H3,(H,24,25)/b4-3-,7-6-,13-10-,14-11-,15-12-,19-16+/t21-/m0/s1
SMILES (Click to copy)
C(CC/C=C\C/C=C\C/C=C\C=C\[C@@H](O)C/C=C\C/C=C\CC)(=O)O

Other Databases

CHEBI ID
137347
PubChem CID
52921998
Cayman ID
15253

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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Created at
-
Updated at
10th Feb 2021