Structure Database (LMSD)

Common Name
1-tauro-tetranor-PGE1
Systematic Name
N-tauro-9,13-dihydroxy-7-oxo-tetranorprosta-11-enoate
Synonyms
  • 1-tauro-tetranor-Prostaglandin E1
  • Tetranor PGE1 Taurine
LM ID
LMFA08020299
Formula
C18H31NO7S
Exact Mass
Calculate m/z
405.182126
Sum Composition
NAT 16:3;O3
Status
Active
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)
OPVIGBXAMWSXCD-BRDXMMLSSA-N
InChi (Click to copy)
InChI=1S/C18H31NO7S/c1-2-3-4-5-13(20)6-7-14-15(17(22)12-16(14)21)8-9-18(23)19-10-11-27(24,25)26/h6-7,13-16,20-21H,2-5,8-12H2,1H3,(H,19,23)(H,24,25,26)/b7-6+/t13-,14+,15+,16+/m0/s1
SMILES (Click to copy)
C(CC[C@@H]1[C@@H](/C=C/[C@@H](O)CCCCC)[C@H](O)CC1=O)(=O)NCCS(O)(=O)=O

Other Databases

PubChem CID
101705082

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 1
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 390.72
Topological Polar Surface Area 141.00
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 8
logP 3.23
Molar Refractivity 102.47

Admin

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