Structure Database (LMSD)

HO O OH O O
Common Name
15-keto-PGE2
Systematic Name
9,15-dioxo-11R-hydroxy-5Z,13E-prostadienoic acid
Synonyms
  • 15-keto-Prostaglandin E2
LM ID
LMFA03010030
Formula
C20H30O5
Exact Mass
Calculate m/z
350.209325
Sum Composition
FA 20:5;O3
Status
Active
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Main

Classification

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

String Representations

InChiKey (Click to copy)
YRTJDWROBKPZNV-KMXMBPPJSA-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/h4,7,12-13,16-17,19,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17-,19-/m1/s1
SMILES (Click to copy)
[C@H]1(/C=C/C(=O)CCCCC)[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O

References

Other Databases

KEGG ID
C04707
HMDB ID
HMDB0003175
CHEBI ID
15547
LIPIDBANK ID
XPR1411
PubChem CID
5280719
SwissLipids ID
SLM:000390037
Cayman ID
14720

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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