Structure Database (LMSD)

Common Name
(8S,11S,15S)-d13-9-IsoF[9S,12R]
Systematic Name
(S,Z)-8-hydroxy-8-((2S,4S,5R)-4-hydroxy-5-((S,E)-3-hydroxyoct-1-en-1-yl)tetrahydrofuran-2-yl)oct-5-enoic acid
Synonyms
LM ID
LMFA03130199
Formula
C20H34O6
Exact Mass
Calculate m/z
370.23554
Sum Composition
FA 20:3;O4
Status
Active (generated by computational methods)
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Eicosanoids [FA03]
Isofurans [FA0313]

String Representations

InChiKey (Click to copy)
WNNXWLICSWATQV-GTXDYMSZSA-N
InChi (Click to copy)
InChI=1S/C20H34O6/c1-2-3-6-9-15(21)12-13-18-17(23)14-19(26-18)16(22)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16-,17-,18+,19-/m0/s1
SMILES (Click to copy)
C(CCC/C=C\C[C@H](O)[C@@]1([H])O[C@]([H])(/C=C/[C@@H](O)CCCCC)[C@@H](O)C1)(=O)O

Other Databases

PubChem CID
131840262

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 1
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 387.02
Topological Polar Surface Area 109.29
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 4
Molar Refractivity 102.38

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Created at
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Updated at
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