Structure Database (LMSD)

Common Name
(5S,8S,11S)-d6-9-IsoF[9R,12S]
Systematic Name
(5S,8S,E)-5,8-dihydroxy-8-((2R,4S,5S)-4-hydroxy-5-((Z)-oct-2-en-1-yl)tetrahydrofuran-2-yl)oct-6-enoic acid
Synonyms
LM ID
LMFA03130166
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
370.23554
Formula
C20H34O6
Abbrev
FA 20:3;O4
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
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Main

Classification

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

String Representations

InChiKey (Click to copy)
FVGZEXPAMPPQBT-XPTHDSNDSA-N
InChi (Click to copy)
1S/C20H34O6/c1-2-3-4-5-6-7-10-18-17(23)14-19(26-18)16(22)13-12-15(21)9-8-11-20(24)25/h6-7,12-13,15-19,21-23H,2-5,8-11,14H2,1H3,(H,24,25)/b7-6-,13-12+/t15-,16-,17-,18-,19+/m0/s1
SMILES (Click to copy)
C(CCC[C@H](O)/C=C/[C@H](O)[C@]1([H])O[C@@]([H])(C/C=C\CCCCC)[C@@H](O)C1)(=O)O

References

Other Databases

PubChem CID
131840231

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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Updated at
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