Structure Database (LMSD)

O O OH OH
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
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Main

Classification

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

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

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

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