Structure Database (LMSD)
Common Name
ent-15-iso-LGE2
Systematic Name
(8R,12S)-10,11-seco-9,11-dioxo-15R-hydroxy-5Z,13E-prostadienoic acid
Synonyms
- (5Z,8R,9S,10E,12R)-8-acetyl-9-formyl-12-hydroxyheptadeca-5,10-dienoic acid
LM ID
LMFA03100007
Formula
Exact Mass
Calculate m/z
352.224975
Sum Composition
Status
Active (generated by computational methods)
3D model of ent-15-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)
WJWAORNTZNRHBP-FLLQPNGZSA-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+/t17-,18-,19+/m1/s1
SMILES (Click to copy)
C(CCC/C=C\C[C@@H](C(=O)C)[C@H](/C=C/[C@H](O)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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