Structure Database (LMSD)

Common Name
1-tauro-PGE2
Systematic Name
N-tauro-9-oxo-11R,15S-dihydroxy-5Z,13E-prostadienoate
Synonyms
  • 1-tauro-Prostaglandin E2
  • PGE2 Taurine
LM ID
LMFA08020301
Formula
C22H37NO7S
Exact Mass
Calculate m/z
459.229076
Sum Composition
NAT 20:4;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)
YQSAYBQIGAZTMF-IGDGGSTLSA-N
InChi (Click to copy)
InChI=1S/C22H37NO7S/c1-2-3-6-9-17(24)12-13-19-18(20(25)16-21(19)26)10-7-4-5-8-11-22(27)23-14-15-31(28,29)30/h4,7,12-13,17-19,21,24,26H,2-3,5-6,8-11,14-16H2,1H3,(H,23,27)(H,28,29,30)/b7-4-,13-12+/t17-,18+,19+,21+/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\CCCC(NCCS(O)(=O)=O)=O

Other Databases

PubChem CID
171118828

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 1
Aromatic Rings 0
Rotatable Bonds 15
Van der Waals Molecular Volume 457.28
Topological Polar Surface Area 141.00
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 8
logP 4.56
Molar Refractivity 120.84

Admin

Created at
18th Nov 2020
Updated at
9th Dec 2022