Structure Database (LMSD)

Common Name
13,14-dihydro-15-keto-tetranor Prostaglandin E2
Systematic Name
11R-hydroxy-9,15-dioxo-2,3,4,5-tetranor-prostanoic acid
Synonyms
  • 3-((1R,2R,3R)-3-Hydroxy-5-oxo-2-(3-oxooctyl)cyclopentyl)propanoic acid
LM ID
LMFA03010246
Formula
C16H26O5
Exact Mass
Calculate m/z
298.178025
Sum Composition
FA 16:3;O3
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Eicosanoids [FA03]
Prostaglandins [FA0301]
Fatty Acids and Conjugates [FA01]
Carbocyclic fatty acids [FA0114]
Oxo fatty acids [FA0106]
Hydroxy fatty acids [FA0105]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
unidentified (#32644)
Theoretical Metabolite of PGD2

String Representations

InChiKey (Click to copy)
FGACPXKRXBKDQL-MGPQQGTHSA-N
InChi (Click to copy)
InChI=1S/C16H26O5/c1-2-3-4-5-11(17)6-7-12-13(8-9-16(20)21)15(19)10-14(12)18/h12-14,18H,2-10H2,1H3,(H,20,21)/t12-,13-,14-/m1/s1
SMILES (Click to copy)
[C@H]1(CCC(=O)CCCCC)[C@H](O)CC(=O)[C@@H]1CCC(=O)O

Other Databases

CHEBI ID
192587
PubChem CID
71684706
Cayman ID
13101

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 1
Aromatic Rings 0
Rotatable Bonds 10
Van der Waals Molecular Volume 309.03
Topological Polar Surface Area 91.67
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 2.63
Molar Refractivity 78.38

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Created at
21st Nov 2024
Updated at
21st Nov 2024