Structure Database (LMSD)

Common Name
PGI2
Systematic Name
6,9S-epoxy-11R,15S-dihydroxy-5Z,13E-prostadienoic acid
Synonyms
  • Prostaglandin I2
  • Prostacyclin
LM ID
LMFA03010087
Status
Active
Exact Mass
Calculate m/z
352.224975
Formula
Abbrev



Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
KAQKFAOMNZTLHT-OZUDYXHBSA-N
InChi (Click to copy)
InChI=1S/C20H32O5/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/h8,10-11,14,16-19,21-22H,2-7,9,12-13H2,1H3,(H,23,24)/b11-10+,15-8-/t14-,16+,17+,18+,19-/m0/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@@H](O)CCCCC

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
The chemical structure of prostaglandin X (prostacyclin),
Prostaglandins, 1978
Pubmed ID: 12538

Other Databases

Wikipedia
KEGG ID
HMDB ID
CHEBI ID
LIPIDBANK ID
PubChem CID
SwissLipids ID

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 2
Aromatic Rings 0
Rotatable Bonds 10
Van der Waals Molecular Volume 365.87
Topological Polar Surface Area 89.06
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 4.27
Molar Refractivity 97.49

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Created at
-
Updated at
14th May 2021