Structure Database (LMSD)
Common Name
ent-9-A1-PhytoP
Systematic Name
(R,E)-11-((1R,2R)-2-ethyl-5-oxocyclopent-3-en-1-yl)-9-hydroxyundec-10-enoic acid
Synonyms
- (9R)-9-A1-PhytoP[12R,16S]
LM ID
LMFA02030065
Formula
Exact Mass
Calculate m/z
308.19876
Sum Composition
Status
Active (generated by computational methods)
3D model of ent-9-A1-PhytoP
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)
GSIHBOIIJFLKIL-DJVMPUSXSA-N
InChi (Click to copy)
InChI=1S/C18H28O4/c1-2-14-10-13-17(20)16(14)12-11-15(19)8-6-4-3-5-7-9-18(21)22/h10-16,19H,2-9H2,1H3,(H,21,22)/b12-11+/t14-,15-,16-/m1/s1
SMILES (Click to copy)
C(CCCCCCC[C@@H](O)/C=C/[C@H]1C(=O)C=C[C@H]1CC)(=O)O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
22
Rings
1
Aromatic Rings
0
Rotatable Bonds
11
Van der Waals Molecular Volume
332.2
Topological Polar Surface Area
74.6
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
3.79
Molar Refractivity
87.03
Admin
Created at
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Updated at
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