Structure Database (LMSD)

Common Name
PGI3
Systematic Name
6,9S-epoxy-11R,15S-dihydroxy-15Z,13E,17Z-prostatrienoic acid
Synonyms
  • Prostaglandin I3
LM ID
LMFA03010045
Status
Active
Exact Mass
Calculate m/z
350.209325
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)
NCYSTSFUYSFMEO-OBLTVXDOSA-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/h3-4,8,10-11,14,16-19,21-22H,2,5-7,9,12-13H2,1H3,(H,23,24)/b4-3-,11-10+,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)C/C=C\CC

References

Other Databases

CHEBI ID
LIPIDBANK ID
XPR1725
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 2
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 363.23
Topological Polar Surface Area 89.06
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 4.04
Molar Refractivity 97.39

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Created at
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Updated at
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