Structure Database (LMSD)

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
Status
Active
Exact Mass
Calculate m/z
316.203845
Formula
Abbrev



Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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
HMDB ID
CHEBI ID
LIPIDBANK ID
PubChem CID
SwissLipids ID
Cayman ID

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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Created at
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Updated at
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