Structure Database (LMSD)

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
LM ID
LMFA03130045
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)
IFTZQQRTNSLHOX-ZWAKLXPCSA-N
InChi (Click to copy)
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
SMILES (Click to copy)
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

Other Databases

PubChem CID
131840112

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

Admin

Created at
-
Updated at
-