Structure Database (LMSD)

Common Name
1-tauro-dinor-PGE2
Systematic Name
N-tauro-9,13-dihydroxy-7-oxo-dinorprosta-3Z,11E-dienoate
Synonyms
  • 1-tauro-dinor-Prostaglandin E2
  • Dinor PGE2 Taurine
LM ID
LMFA08020300
Formula
C20H33NO7S
Exact Mass
Calculate m/z
431.197776
Sum Composition
NAT 18:4;O3
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty amides [FA08]
N-acyl amines [FA0802]
Eicosanoids [FA03]
Prostaglandins [FA0301]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Rattus norvegicus (#10116)
Mammalia (#40674)
Identification of novel metabolites of prostaglandin E2 formed by isolated rat hepatocytes.,
Arch Biochem Biophys,, 1997
Pubmed ID: 9143337

String Representations

InChiKey (Click to copy)
LDYNTZRUZUEPPO-ZITVMCCMSA-N
InChi (Click to copy)
InChI=1S/C20H33NO7S/c1-2-3-4-7-15(22)10-11-17-16(18(23)14-19(17)24)8-5-6-9-20(25)21-12-13-29(26,27)28/h5-6,10-11,15-17,19,22,24H,2-4,7-9,12-14H2,1H3,(H,21,25)(H,26,27,28)/b6-5-,11-10+/t15-,16+,17+,19+/m0/s1
SMILES (Click to copy)
[C@H]1(/C=C/[C@@H](O)CCCCC)[C@H](O)CC(=O)[C@@H]1C/C=C\CC(=O)NCCS(O)(=O)=O

Other Databases

PubChem CID
101705081

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 1
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 422.68
Topological Polar Surface Area 141.00
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 8
logP 3.78
Molar Refractivity 111.61

Admin

Created at
18th Nov 2020
Updated at
15th Feb 2024