Structure Database (LMSD)

OH HO O O O
Common Name
15-keto-PGD2
Systematic Name
9S-hydroxy-11,15-dioxo-5Z,13E-prostadienoic acid
Synonyms
  • 15-dehydro-prostaglandin D2
  • (5Z,13E)-9alpha-Hydroxy-11,15-dioxoprosta-5,13-dienoate
  • 15-dehydro-prostaglandin D2
  • 15-deoxy-15-oxo-prostaglandin D2
LM ID
LMFA03010206
Formula
C20H30O5
Exact Mass
Calculate m/z
350.209325
Sum Composition
FA 20:5;O3
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
XEQAHADLFLAPQL-RBIQQSKKSA-N
InChi (Click to copy)
InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-18,22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17-,18+/m1/s1
SMILES (Click to copy)
C1C(=O)[C@H](/C=C/C(=O)CCCCC)[C@@H](C/C=C\CCCC(=O)O)[C@H]1O

References

Other Databases

KEGG ID
C04758
HMDB ID
HMDB0062297
CHEBI ID
15557
PubChem CID
5280727

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 1
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 372.95
Topological Polar Surface Area 91.67
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 3.75
Molar Refractivity 96.66

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Created at
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Updated at
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