Structure Database (LMSD)

O O OH HO
Common Name
15-deoxy-delta-12,14-PGD2
Systematic Name
9S-hydroxy-11-oxo-5Z,12E,14E-prostatrienoic acid
Synonyms
  • 15-deoxy-delta-12,14-Prostaglandin D2
  • 15-deoxy-PGD2
LM ID
LMFA03010051
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

Main

Classification

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

String Representations

InChiKey (Click to copy)
QUGBPWLPAUHDTI-PLGLXCLHSA-N
InChi (Click to copy)
InChI=1S/C20H30O4/c1-2-3-4-5-6-9-12-16-17(19(22)15-18(16)21)13-10-7-8-11-14-20(23)24/h6-7,9-10,12,17,19,22H,2-5,8,11,13-15H2,1H3,(H,23,24)/b9-6+,10-7-,16-12+/t17-,19+/m1/s1
SMILES (Click to copy)
C1(=C/C=C/CCCCC)\C(=O)C[C@H](O)[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

HMDB ID
HMDB0062298
LIPIDBANK ID
XPR1733
PubChem CID
5283052
Cayman ID
12700
GuidePharm ID
1904

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 1
Aromatic Rings 0
Rotatable Bonds 11
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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Updated at
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