Structure Database (LMSD)

Common Name
1a,1b-dihomo-PGJ2
Systematic Name
1a,1b-dihomo-11-oxo-15S-hydroxy-5Z,9,13E-prostatrienoic acid
Synonyms
  • 1a,1b-dihomo-Prostaglandin J2
LM ID
LMFA03010158
Formula
C22H34O4
Exact Mass
Calculate m/z
362.24571
Sum Composition
FA 22:5;O2
Status
Active
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)
BVXBMWOFDUUSEM-VADMTLSYSA-N
InChi (Click to copy)
InChI=1S/C22H34O4/c1-2-3-8-12-19(23)15-16-20-18(14-17-21(20)24)11-9-6-4-5-7-10-13-22(25)26/h6,9,14-20,23H,2-5,7-8,10-13H2,1H3,(H,25,26)/b9-6-,16-15+/t18-,19-,20+/m0/s1
SMILES (Click to copy)
[C@H]1(/C=C/[C@@H](O)CCCCC)C(=O)C=C[C@@H]1C/C=C\CCCCCC(=O)O

Other Databases

CHEBI ID
165318
PubChem CID
16061093

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 1
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 398.76
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 5.12
Molar Refractivity 105.41

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Created at
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Updated at
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