Structure Database (LMSD)
Common Name
12-iso-LGE2
Systematic Name
(5S,9R)-7,8-seco-6,8-dioxo-12S-hydroxy-10E,14Z-prostadienoic acid
Synonyms
- (5S,6R,7E,9S,11Z)-5-acetyl-6-formyl-9-hydroxyheptadeca-7,11-dienoic acid
LM ID
LMFA03100012
Formula
Exact Mass
Calculate m/z
352.224975
Sum Composition
Status
Active (generated by computational methods)
3D model of 12-iso-LGE2
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
References
String Representations
InChiKey (Click to copy)
GBEDJTHHSCZHJV-FHEBZHCZSA-N
InChi (Click to copy)
InChI=1S/C20H32O5/c1-3-4-5-6-7-8-10-18(23)14-13-17(15-21)19(16(2)22)11-9-12-20(24)25/h7-8,13-15,17-19,23H,3-6,9-12H2,1-2H3,(H,24,25)/b8-7-,14-13+/t17-,18-,19+/m0/s1
SMILES (Click to copy)
C(CCC[C@H](C(=O)C)[C@@H](/C=C/[C@@H](O)C/C=C\CCCCC)C=O)(=O)O
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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