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
Formula
C20H30O5
Exact Mass
Calculate m/z
350.209325
Sum Composition
FA 20:5;O3
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

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

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

Other Databases

CHEBI ID
165339
LIPIDBANK ID
XPR1725
PubChem CID
5283049

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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