Structure Database (LMSD)

Common Name
Dihomo-PGI2
Systematic Name
6,9S-epoxy-11R,15S-dihydoxy-5Z,13E-1a,1b-dihomo-prostadienoic acid
Synonyms
  • Dihomo-Prostaglandin I2
LM ID
LMFA03010195
Formula
C22H36O5
Exact Mass
Calculate m/z
380.256275
Sum Composition
FA 22:4;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)
ITVMMMCBRSJVKT-HSGSPTTCSA-N
InChi (Click to copy)
InChI=1S/C22H36O5/c1-2-3-6-9-16(23)12-13-18-19-14-17(27-21(19)15-20(18)24)10-7-4-5-8-11-22(25)26/h10,12-13,16,18-21,23-24H,2-9,11,14-15H2,1H3,(H,25,26)/b13-12+,17-10-/t16-,18+,19+,20+,21-/m0/s1
SMILES (Click to copy)
[C@@H]1(O)C[C@@H]2O/C(=C\CCCCCC(=O)O)/C[C@@H]2[C@H]1/C=C/[C@@H](O)CCCCC

Other Databases

CHEBI ID
165328
PubChem CID
42607297

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 2
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 400.47
Topological Polar Surface Area 89.06
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 5.05
Molar Refractivity 106.72

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Updated at
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