Structure Database (LMSD)
Common Name
isoLGE2
Systematic Name
10,11-seco-9,11-dioxo-15-hydroxy-5Z,13E-prostadienoic acid
Synonyms
- iso-Levuglandin E2
LM ID
LMFA03100004
Formula
Exact Mass
Calculate m/z
352.224975
Sum Composition
Status
Active
3D model of isoLGE2
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)
WJWAORNTZNRHBP-FCBYNYORSA-N
InChi (Click to copy)
InChI=1S/C20H32O5/c1-3-4-7-10-18(23)14-13-17(15-21)19(16(2)22)11-8-5-6-9-12-20(24)25/h5,8,13-15,17-19,23H,3-4,6-7,9-12H2,1-2H3,(H,24,25)/b8-5-,14-13+
SMILES (Click to copy)
C(O)(=O)CCC/C=C\CC(C(=O)C)C(C=O)/C=C/C(O)CCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
25
Rings
0
Aromatic Rings
0
Rotatable Bonds
15
Van der Waals Molecular Volume
385.31
Topological Polar Surface Area
91.67
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
5
logP
3.99
Molar Refractivity
98.77
Admin
Created at
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Updated at
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