In-Silico Structure database (LMISSD)

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LM IDLMFA03130045
Common Name(9R,12R,15S)-d13-8-IsoF[8S,11S]
Systematic Name(Z)-7-((2S,3R,5S)-5-((1R,4S,E)-1,4-dihydroxynon-2-en-1-yl)-3-
hydroxytetrahydrofuran-2-yl)hept-5-enoic acid
Synonyms-
Exact Mass
370.2355 (neutral)    Calculate m/z:
FormulaC20H34O6
CategoryFatty Acyls [FA]
Main ClassEicosanoids [FA03]
Sub ClassIsofurans [FA0313]
PubChem Compound ID (CID)-
InChIKeyIFTZQQRTNSLHOX-ZWAKLXPCSA-N
InChI1S/C20H34O6/c1-2-3-6-9-15(21)12-13-16(22)19-14-17(23)18(26-19)10-7-4-5-8-11-20(2
4)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-,1
6+,17+,18-,19-/m0/s1
SMILESCCCCC[C@@H](O)/C=C/[C@H](O)[C@H]1C[C@H](O)[C@@H](C/C=CCCCC(O)=O)O1
MS Spectra-     
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms26Rings1Aromatic Rings0Rotatable Bonds13
 van der Waals
Molecular Volume
387.02Topological Polar
Surface Area
109.29Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
6
 logP4.00Molar
Refractivity
102.38