Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA03130046
Common Name(9R,12R,15S)-d13-8-IsoF[8S,11R]
Systematic Name(Z)-7-((2S,3R,5R)-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 CID131840113
InChIKeyIFTZQQRTNSLHOX-YNNPMVKQSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
1S/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(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
Click to highlight InChI
SMILES
C(CCC/C=C\C[C@]1([H])O[C@@]([H])([C@H](O)/C=C/[C@@H](O)CCCCC)C[C@H]1O)(=O)O
Click to highlight SMILES
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