Structure Database (LMSD)

Common Name
2,3-dinor-5,6-dihydro-15-F2t-IsoP
Systematic Name
9S,11R,15S-trihydroxy-2,3-dinor-13E-prostaenoic acid-cyclo[8S,12R]
Synonyms
  • 2,3-dinor-5,6-dihydro-15-F2t-Isoprostane
  • 2,3-dinor-iPF1alpha-III
  • 2,3-dinor-8-iso PGF1alpha
LM ID
LMFA03010154
Formula
C18H32O5
Exact Mass
Calculate m/z
328.224975
Sum Composition
FA 18:2;O3
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Eicosanoids [FA03]
Prostaglandins [FA0301]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
Identification of the major urinary metabolite of the F2-isoprostane 8-iso-prostaglandin F2alpha in humans.,
J Biol Chem, 1996
Pubmed ID: 8702808

String Representations

InChiKey (Click to copy)
XHHYJZGDOMKLEE-RLDLTEIJSA-N
InChi (Click to copy)
InChI=1S/C18H32O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14-,15+,16-,17+/m0/s1
SMILES (Click to copy)
[C@H]1(/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@H](O)[C@H]1CCCCC(=O)O

Other Databases

KEGG ID
C14795
CHEBI ID
34229
PubChem CID
9548882
Cayman ID
15290

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 1
Aromatic Rings 0
Rotatable Bonds 11
Van der Waals Molecular Volume 346.27
Topological Polar Surface Area 97.99
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 3.35
Molar Refractivity 90.54

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Created at
-
Updated at
4th Mar 2024