Structure Database (LMSD)

Common Name
11,12,15-TriHETRE
Systematic Name
(8E,11Z,13E)-11,12,15-trihydroxyicosa-8,11,13-trienoic acid
Synonyms
LM ID
LMFA03050023
Formula
C20H34O5
Exact Mass
Calculate m/z
354.240625
Sum Composition
FA 20:3;O3
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Eicosanoids [FA03]
Hydroxy/hydroperoxyeicosatrienoic acids [FA0305]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Hydroxy fatty acids [FA0105]

String Representations

InChiKey (Click to copy)
PBCZCSXKHMNACJ-RWEAINGASA-N
InChi (Click to copy)
InChI=1S/C20H34O5/c1-2-3-9-12-17(21)15-16-19(23)18(22)13-10-7-5-4-6-8-11-14-20(24)25/h7,10,15-17,21-23H,2-6,8-9,11-14H2,1H3,(H,24,25)/b10-7+,16-15+,19-18-
SMILES (Click to copy)
C(/CCCCCCC(=O)O)=C\C/C(/O)=C(/O)\C=C\C(O)CCCCC

Other Databases

HMDB ID
HMDB0010170
PubChem CID
53480356

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 0
Aromatic Rings 0
Rotatable Bonds 15
Van der Waals Molecular Volume 387.95
Topological Polar Surface Area 97.99
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 5.47
Molar Refractivity 101.18

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Created at
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Updated at
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