Structure Database (LMSD)
Common Name
(9R,12R,15R)-d10-13-PhytoF[13S,16S]
Systematic Name
(9R,12R,E)-12-((2S,4R,5S)-5-ethyl-4-hydroxytetrahydrofuran-2-yl)-9,12-dihydroxydodec-10-enoic acid
Synonyms
LM ID
LMFA02040008
Formula
Exact Mass
Calculate m/z
344.21989
Sum Composition
Status
Active (generated by computational methods)
3D model of (9R,12R,15R)-d10-13-PhytoF[13S,16S]
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)
LWIIWULNZCFOCA-SDBOAPILSA-N
InChi (Click to copy)
InChI=1S/C18H32O6/c1-2-16-15(21)12-17(24-16)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+/t13-,14-,15-,16+,17+/m1/s1
SMILES (Click to copy)
C(CCCCCCC[C@@H](O)/C=C/[C@@H](O)[C@@]1([H])O[C@@]([H])(CC)[C@H](O)C1)(=O)O
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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