Structure Database (LMSD)
Common Name
delta14-9-PhytoF
Systematic Name
(E)-8-(5-(1,4-dihydroxyhex-2-en-1-yl)-3-hydroxytetrahydrofuran-2-yl)octanoic acid
Synonyms
LM ID
LMFA02040003
Formula
Exact Mass
Calculate m/z
344.21989
Sum Composition
Status
Curated
3D model of delta14-9-PhytoF
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
String Representations
InChiKey (Click to copy)
XSSRKBRTVPNAMX-ZHACJKMWSA-N
InChi (Click to copy)
InChI=1S/C18H32O6/c1-2-13(19)10-11-14(20)17-12-15(21)16(24-17)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)
OC(=O)CCCCCCCC1C(O)CC(C(O)/C=C/C(O)CC)O1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
24
Rings
1
Aromatic Rings
0
Rotatable Bonds
12
Van der Waals Molecular Volume
355.06
Topological Polar Surface Area
109.29
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
6
logP
3.44
Molar Refractivity
93.24
Admin
Created at
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Updated at
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