Structure Database (LMSD)

Common Name
17S-HDHA
Systematic Name
17S-hydroxy-4Z,7Z,10Z,13Z,15E,19Z-docosahexaenoic acid
Synonyms
LM ID
LMFA04000012
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]

String Representations

InChiKey (Click to copy)
SWTYBBUBEPPYCX-YTQNUIGOSA-N
InChi (Click to copy)
InChI=1S/C22H32O3/c1-2-3-15-18-21(23)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(24)25/h3,5-8,11-16,19,21,23H,2,4,9-10,17-18,20H2,1H3,(H,24,25)/b7-5-,8-6-,13-11-,14-12-,15-3-,19-16+/t21-/m0/s1
SMILES (Click to copy)
C(CC/C=C\C/C=C\C/C=C\C/C=C\C=C\[C@@H](O)C/C=C\CC)(=O)O

Other Databases

HMDB ID
HMDB10213
CHEBI ID
138640
PubChem CID
11046191
Cayman ID
10009799

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
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Updated at
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