Structure Database (LMSD)

Common Name
9-F1-PhytoP
Systematic Name
(E)-11-(2-ethyl-3,5-dihydroxycyclopentyl)-9-hydroxyundec-10-enoic acid
Synonyms
LM ID
LMFA02030002
Formula
C18H32O5
Exact Mass
Calculate m/z
328.224975
Sum Composition
FA 18:2;O3
Status
Active (generated by computational methods)
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Octadecanoids [FA02]
Phytoprostanes [FA0203]

String Representations

InChiKey (Click to copy)
GKBLNJXQDMHILB-ZHACJKMWSA-N
InChi (Click to copy)
InChI=1S/C18H32O5/c1-2-14-15(17(21)12-16(14)20)11-10-13(19)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+
SMILES (Click to copy)
C(CCCCCCCC(O)/C=C/C1C(O)CC(O)C1CC)(=O)O

References

Other Databases

CHEBI ID
183576
PubChem CID
126457306

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 1
Aromatic Rings 0
Rotatable Bonds 11
Van der Waals Molecular Volume 346.27
Topological Polar Surface Area 97.99
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 3.35
Molar Refractivity 90.54

Admin

Created at
-
Updated at
-