Structure Database (LMSD)
Common Name
PGB2
Systematic Name
15S-hydroxy-9-oxo-5Z,8(12),13E-prostatrienoic acid
Synonyms
- Prostaglandin B2
LM ID
LMFA03010018
Formula
Exact Mass
Calculate m/z
334.21441
Sum Composition
Status
Active
3D model of PGB2
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)
PRFXRIUZNKLRHM-HKVRTXJWSA-N
InChi (Click to copy)
InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12,14,17,21H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24)/b7-4-,14-12+/t17-/m0/s1
SMILES (Click to copy)
C1(/C=C/[C@@H](O)CCCCC)CCC(=O)C=1C/C=C\CCCC(=O)O
References
Calculated Physicochemical Properties
Heavy Atoms
24
Rings
1
Aromatic Rings
0
Rotatable Bonds
12
Van der Waals Molecular Volume
364.16
Topological Polar Surface Area
74.60
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
4.63
Molar Refractivity
96.31
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Created at
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Updated at
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