Structure Database (LMSD)
Common Name
19-hydroxy-prostaglandin I2
Systematic Name
6,9S-epoxy-11R,15S,19-trihydroxy-5Z,13E-prostadienoic acid
Synonyms
- 19-hydroxy-PGI2
LM ID
LMFA03010240
Formula
Exact Mass
Calculate m/z
368.21989
Sum Composition
Status
Curated
3D model of 19-hydroxy-prostaglandin I2
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Homo sapiens
(#9606)
Mammalia
(#40674)
On the mechanism of biosynthesis of 19-hydroxyprostaglandins of human seminal fluid and expression of cyclooxygenase-2, PGH 19-hydroxylase (CYP4F8) and microsomal PGE synthase-1 in seminal vesicles and vas deferens.,
Prostaglandins Other Lipid Mediat, 2005
Prostaglandins Other Lipid Mediat, 2005
Pubmed ID:
15789615
String Representations
InChiKey (Click to copy)
PGRXDTJFXIPRSO-QAQUDUTNSA-N
InChi (Click to copy)
InChI=1S/C20H32O6/c1-13(21)5-4-6-14(22)9-10-16-17-11-15(7-2-3-8-20(24)25)26-19(17)12-18(16)23/h7,9-10,13-14,16-19,21-23H,2-6,8,11-12H2,1H3,(H,24,25)/b10-9+,15-7-/t13?,14-,16+,17+,18+,19-/m0/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@@H](O)CCCC(O)C
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
26
Rings
2
Aromatic Rings
Rotatable Bonds
10
Van der Waals Molecular Volume
374.66
Topological Polar Surface Area
109.29
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
6
logP
3.52
Molar Refractivity
99.39
Admin
Created at
31st Oct 2023
Updated at
31st Oct 2023