Structure Database (LMSD)

Common Name
13S-HpODE
Systematic Name
13S-hydroperoxy-9Z,11E-octadecadienoic acid
Synonyms
  • 13-HpODE
LM ID
LMFA02000034
Formula
C18H32O4
Exact Mass
Calculate m/z
312.23006
Sum Composition
FA 18:2;O2
Status
Active
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Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Octadecanoids [FA02]
Other Octadecanoids [FA0200]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]

Reactions

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ⓘ Reactions are shown if the E.C. number of the enzyme catalysing it is annotated in the UniProt database for a species belonging to the selected taxonomic class.
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Reactions graph legend

String Representations

InChiKey (Click to copy)
JDSRHVWSAMTSSN-IRQZEAMPSA-N
InChi (Click to copy)
InChI=1S/C18H32O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,12,15,17,21H,2-6,8,10-11,13-14,16H2,1H3,(H,19,20)/b9-7-,15-12+/t17-/m0/s1
SMILES (Click to copy)
C(CCCCCCC/C=C\C=C\[C@@H](OO)CCCCC)(=O)O

Other Databases

KEGG ID
C04717
HMDB ID
HMDB0003871
CHEBI ID
15655
PubChem CID
5280720
SwissLipids ID
SLM:000000936
PDB ID
13S

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 0
Aromatic Rings 0
Rotatable Bonds 15
Van der Waals Molecular Volume 347.20
Topological Polar Surface Area 66.76
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 5.81
Molar Refractivity 90.25

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Updated at
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