Structure Database (LMSD)

Common Name
delta-12-PGJ2
Systematic Name
11-oxo-15S-hydroxy-5Z,9Z,12E-prostatrienoic acid
Synonyms
  • delta-12-Prostaglandin J2
LM ID
LMFA03010020
Formula
C20H30O4
Exact Mass
Calculate m/z
334.21441
Sum Composition
FA 20:5;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

Reactions

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ⓘ Reactions are shown if the E.C. number of the enzyme catalysing it is annotated in the UniProt database for a species belonging to the selected taxonomic class.
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Reactions graph legend

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
Albumin-catalyzed metabolism of prostaglandin D2. Identification of products formed in vitro.,
J Biol Chem, 1983
Pubmed ID: 6578214

String Representations

InChiKey (Click to copy)
TUXFWOHFPFBNEJ-GJGHEGAFSA-N
InChi (Click to copy)
InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12,14-17,21H,2-3,5-6,8-11,13H2,1H3,(H,23,24)/b7-4-,18-14+/t16-,17-/m0/s1
SMILES (Click to copy)
C1(=C/C[C@@H](O)CCCCC)\C(=O)C=C[C@@H]\1C/C=C\CCCC(=O)O

Other Databases

KEGG ID
C05958
HMDB ID
HMDB0004238
CHEBI ID
28130
LIPIDBANK ID
XPR1726
PubChem CID
5280885
Cayman ID
18550
GuidePharm ID
1876

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 1
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 364.16
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 4.49
Molar Refractivity 96.24

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Created at
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Updated at
12th Feb 2024