Structure Database (LMSD)
Common Name
15-dehydro-prostaglandin I2
Systematic Name
6,9S-epoxy-11R-hydroxy-15-oxo-5Z,13E-prostadienoic acid
Synonyms
- (5Z,13E)-6,9alpha-Epoxy-11alpha-hydroxy-15-oxoprosta-5,13-dienoate
- 15-Keto-PGI2
- 15-dehydro-PGI2
- 15-Ketoprostaglandin I2
- 15-dehydro-prostaglandin I2
- 15-deoxy-15-oxo-prostaglandin I2
- 15-keto PGI2
LM ID
LMFA03010205
Formula
Exact Mass
Calculate m/z
350.209325
Sum Composition
Status
Active
No other lipid differing only in stereochemistry/bond geometry found
3D model of 15-dehydro-prostaglandin I2
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
String Representations
InChiKey (Click to copy)
YCLHGWBUIYKBPM-ABXKVQRYSA-N
InChi (Click to copy)
InChI=1S/C20H30O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h8,10-11,16-19,22H,2-7,9,12-13H2,1H3,(H,23,24)/b11-10+,15-8-/t16-,17-,18-,19+/m1/s1
SMILES (Click to copy)
[C@@H]1(O)C[C@@H]2O/C(=C\CCCC(=O)O)/C[C@@H]2[C@H]1/C=C/C(=O)CCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
25
Rings
2
Aromatic Rings
0
Rotatable Bonds
10
Van der Waals Molecular Volume
363.23
Topological Polar Surface Area
85.90
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
5
logP
4.19
Molar Refractivity
95.98
Admin
Created at
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Updated at
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