In-Silico Structure Database (LMISSD)

Common Name
delta13-9-IsoF
Systematic Name
(Z)-8-hydroxy-8-(4-hydroxy-5-((E)-3-hydroxyoct-1-en-1-yl)tetrahydrofuran-2-yl)oct-5-enoic acid
LM ID
LMFA03130005
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
370.235540
Formula
C20H34O6
Download as...
MDLMOL SDF CSV TSV PNG
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Main

Classification

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

String Representations

InChiKey (Click to copy)
WNNXWLICSWATQV-ZQDYKODVSA-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+
SMILES (Click to copy)
CCCCCC(O)/C=C/C1OC(CC1O)C(O)C/C=CCCCC(O)=O

References

Other Databases

PubChem CID
126457322

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 4.00
Molar Refractivity 102.38