Structure Database (LMSD)

O O OH
Common Name
15-deoxy-delta-12,14-PGJ2
Systematic Name
11-oxo-5Z,9,12E,14E-prostatetraenoic acid
Synonyms
  • 15-deoxy-delta-12,14-Prostaglandin J2
  • 15-deoxy-PGJ2
LM ID
LMFA03010021
Formula
C20H28O3
Exact Mass
Calculate m/z
316.203845
Sum Composition
FA 20:6;O
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)
VHRUMKCAEVRUBK-GODQJPCRSA-N
InChi (Click to copy)
InChI=1S/C20H28O3/c1-2-3-4-5-6-10-13-18-17(15-16-19(18)21)12-9-7-8-11-14-20(22)23/h6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23)/b9-7-,10-6+,18-13+/t17-/m0/s1
SMILES (Click to copy)
C1(=C/C=C/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)
Lipidomics reveals a remarkable diversity of lipids in human plasma,
J Lipid Res, 2010
Pubmed ID: 20671299

Other Databases

KEGG ID
C14717
HMDB ID
HMDB0005079
CHEBI ID
34159
LIPIDBANK ID
XPR1766
PubChem CID
5311211
SwissLipids ID
SLM:000399850
Cayman ID
18570
GuidePharm ID
2692

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 1
Aromatic Rings 0
Rotatable Bonds 11
Van der Waals Molecular Volume 352.73
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 5.01
Molar Refractivity 94.25

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Updated at
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