Structure Database (LMSD)

Common Name
ent-PGE2
Systematic Name
9-oxo-11S,15R-dihydroxy-5Z,13E-prostadienoic acid-cyclo[8S,12S]
Synonyms
LM ID
LMFA03110106
Status
Active
Exact Mass
Calculate m/z
352.224975
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)
XEYBRNLFEZDVAW-OBUVHCMGSA-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/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m1/s1
SMILES (Click to copy)
[C@@H]1(/C=C/[C@H](O)CCCCC)[C@@H](O)CC(=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
Cayman ID

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

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Created at
-
Updated at
22nd Mar 2022