Structure Database (LMSD)

Common Name
15-dehydro-prostaglandin I2
Systematic Name
6,9S-epoxy-11R-hydroxy-15-oxo-5Z,13E-prostadienoic acid
Synonyms
  • (5Z,13E)-6,9alpha-Epoxy-11alpha-hydroxy-15-oxoprosta-5,13-dienoate
  • 15-Keto-PGI2
  • 15-dehydro-PGI2
  • 15-Ketoprostaglandin I2
  • 15-dehydro-prostaglandin I2
  • 15-deoxy-15-oxo-prostaglandin I2
  • 15-keto PGI2
LM ID
LMFA03010205
Status
Active
Exact Mass
Calculate m/z
350.209325
Formula
Abbrev


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MDLMOL SDF CSV TSV
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Main

Classification

String Representations

InChiKey (Click to copy)
YCLHGWBUIYKBPM-ABXKVQRYSA-N
InChi (Click to copy)
InChI=1S/C20H30O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h8,10-11,16-19,22H,2-7,9,12-13H2,1H3,(H,23,24)/b11-10+,15-8-/t16-,17-,18-,19+/m1/s1
SMILES (Click to copy)
[C@@H]1(O)C[C@@H]2O/C(=C\CCCC(=O)O)/C[C@@H]2[C@H]1/C=C/C(=O)CCCCC

References

Other Databases

KEGG ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 2
Aromatic Rings 0
Rotatable Bonds 10
Van der Waals Molecular Volume 363.23
Topological Polar Surface Area 85.90
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 4.19
Molar Refractivity 95.98

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Created at
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Updated at
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