Structure Database (LMSD)

Common Name
(10S,13S,16R)-d11-14-NeuroF[14S,17R]
Systematic Name
(4Z,7Z,10S,11E,13S)-10,13-dihydroxy-13-((2S,4R,5R)-4-hydroxy-5-((Z)-pent-2-en-1-yl)tetrahydrofuran-2-yl)trideca-4,7,11-trienoic acid
Synonyms
LM ID
LMFA04020395
Formula
C22H34O6
Exact Mass
Calculate m/z
394.23554
Sum Composition
FA 22:5;O4
Status
Active (generated by computational methods)
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Docosanoids [FA04]
Neurofurans [FA0402]

String Representations

InChiKey (Click to copy)
OHQSECVEUNHEBA-BUAAZPCGSA-N
InChi (Click to copy)
InChI=1S/C22H34O6/c1-2-3-8-12-20-19(25)16-21(28-20)18(24)15-14-17(23)11-9-6-4-5-7-10-13-22(26)27/h3,5-9,14-15,17-21,23-25H,2,4,10-13,16H2,1H3,(H,26,27)/b7-5-,8-3-,9-6-,15-14+/t17-,18-,19+,20+,21-/m0/s1
SMILES (Click to copy)
C(CC/C=C\C/C=C\C[C@H](O)/C=C/[C@H](O)[C@@]1([H])O[C@]([H])(C/C=C\CC)[C@H](O)C1)(=O)O

Other Databases

PubChem CID
131841217

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 1
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 416.34
Topological Polar Surface Area 109.29
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 4.33
Molar Refractivity 111.43

Admin

Created at
-
Updated at
-