Structure Database (LMSD)

Common Name
9S-HETE
Systematic Name
9S-hydroxy-5Z,7E,11Z,14Z-eicosatetraenoic acid
Synonyms
LM ID
LMFA03060027
Formula
C20H32O3
Exact Mass
Calculate m/z
320.235145
Sum Composition
FA 20:4;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Eicosanoids [FA03]
Hydroxy/hydroperoxyeicosatetraenoic acids [FA0306]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Hydroxy fatty acids [FA0105]

String Representations

InChiKey (Click to copy)
KATOYYZUTNAWSA-VBLHFSPLSA-N
InChi (Click to copy)
InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-10-13-16-19(21)17-14-11-9-12-15-18-20(22)23/h6-7,9-11,13-14,17,19,21H,2-5,8,12,15-16,18H2,1H3,(H,22,23)/b7-6-,11-9-,13-10-,17-14+/t19-/m0/s1
SMILES (Click to copy)
[C@H](O)(C/C=C\C/C=C\CCCCC)/C=C/C=C\CCCC(=O)O

Other Databases

KEGG ID
C14779
CHEBI ID
34495
LIPIDBANK ID
DFA8133
PubChem CID
5283167
Cayman ID
34410

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 0
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 367.73
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 5.47
Molar Refractivity 97.94

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Created at
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Updated at
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