Structure Database (LMSD)

Common Name
delta9-12-IsoF
Systematic Name
(5Z,9Z)-8,11-dihydroxy-11-(4-hydroxy-5-pentyltetrahydrofuran-2-yl)undeca-5,9-dienoic acid
Synonyms
LM ID
LMFA03130002
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)
BFVKEJCJLZOPHW-NUJPFRRGSA-N
InChi (Click to copy)
InChI=1S/C20H34O6/c1-2-3-6-10-18-17(23)14-19(26-18)16(22)13-12-15(21)9-7-4-5-8-11-20(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)
C(CCC/C=C\CC(O)/C=C\C(C1CC(O)C(CCCCC)O1)O)(=O)O

Other Databases

PubChem CID
126457319

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

Admin

Created at
-
Updated at
-