Structure Database (LMSD)

Common Name
ent-PGD2
Systematic Name
9R,15R-dihydroxy-11-oxo-5Z,13E-prostadienoic acid-cyclo[8S,12S]
Synonyms
LM ID
LMFA03110107
Status
Active
Exact Mass
Calculate m/z
352.224975
Formula
C20H32O5
Abbrev
FA 20:4;O3
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Eicosanoids [FA03]
Isoprostanes [FA0311]

String Representations

InChiKey (Click to copy)
BHMBVRSPMRCCGG-SLQLHLDPSA-N
InChi (Click to copy)
InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-/m1/s1
SMILES (Click to copy)
[C@@H]1(/C=C/[C@H](O)CCCCC)C(=O)C[C@@H](O)[C@H]1C/C=C\CCCC(=O)O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Mus musculus (#10090)
Mammalia (#40674)
LC/MS/MS method for analysis of E₂ series prostaglandins and isoprostanes.,
J Lipid Res, 2011
Pubmed ID: 21317107

Other Databases

PubChem CID
52921991

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 1
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 375.59
Topological Polar Surface Area 94.83
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 3.82
Molar Refractivity 98.17

Admin

Created at
-
Updated at
22nd Mar 2022