Structure Database (LMSD)

O HO O OH OH
Common Name
PGE3
Systematic Name
9-oxo-11R,15S-dihydroxy-5Z,13E,17Z-prostatrienoic acid
Synonyms
  • Prostaglandin E3
LM ID
LMFA03010135
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)
CBOMORHDRONZRN-QLOYDKTKSA-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/h3-4,6-7,12-13,15-17,19,21,23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,19+/m0/s1
SMILES (Click to copy)
[C@H]1(/C=C/[C@@H](O)C/C=C\CC)[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O

References

Other Databases

KEGG ID
C06439
HMDB ID
HMDB0002664
CHEBI ID
28031
LIPIDBANK ID
XPR1402
PubChem CID
5280937
Cayman ID
14990

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 1
Aromatic Rings 0
Rotatable Bonds 11
Van der Waals Molecular Volume 372.95
Topological Polar Surface Area 94.83
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 3.60
Molar Refractivity 98.07

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Created at
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Updated at
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