Structure Database (LMSD)

HO HO OH OH O
Common Name
(5Z,9E,12S,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoic acid
Systematic Name
(5Z,9E,12S,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoic acid
Synonyms
LM ID
LMFA03050022
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

Main

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)
WPLPEZUSILBTGP-LTNYKQEOSA-N
InChi (Click to copy)
InChI=1S/C20H34O5/c1-2-3-4-5-6-10-13-18(22)19(23)16-15-17(21)12-9-7-8-11-14-20(24)25/h6-7,9-10,15-19,21-23H,2-5,8,11-14H2,1H3,(H,24,25)/b9-7-,10-6-,16-15+/t17?,18-,19?/m1/s1
SMILES (Click to copy)
C(/C(O)C/C=C\CCCC(O)=O)=C\C(O)[C@H](O)C/C=C\CCCCC

References

Other Databases

CHEBI ID
15630
PubChem CID
9548609

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 4.21
Molar Refractivity 101.84

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Created at
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Updated at
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