Structure Database (LMSD)

Common Name
17S-HpDHA
Systematic Name
17S-hydroperoxy-4Z,7Z,10Z,13Z,15E,19Z-docosahexaenoic acid
Synonyms
LM ID
LMFA04000051
Formula
C22H32O4
Exact Mass
Calculate m/z
360.23006
Sum Composition
FA 22:6;O2
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]

String Representations

InChiKey (Click to copy)
BNHQALRBDJVUQB-YTQNUIGOSA-N
InChi (Click to copy)
InChI=1S/C22H32O4/c1-2-3-15-18-21(26-25)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(23)24/h3,5-8,11-16,19,21,25H,2,4,9-10,17-18,20H2,1H3,(H,23,24)/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](OO)C/C=C\CC)(=O)O

Other Databases

CHEBI ID
136113
PubChem CID
52921992

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 0
Aromatic Rings 0
Rotatable Bonds 15
Van der Waals Molecular Volume 405.84
Topological Polar Surface Area 66.76
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 6.47
Molar Refractivity 108.35

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Created at
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Updated at
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