Structure Database (LMSD)

Common Name
9-deoxy-9-methylene-16,16-dimethyl -PGE2
Systematic Name
9-methylene-11R,15S-dihydroxy-16,16-dimethyl-5Z,13E-prostadienoic acid
Synonyms
  • 9-deoxy-9-methylene-16,16-dimethyl -Prostaglandin E2
LM ID
LMFA03010059
Status
Active
Exact Mass
Calculate m/z
378.27701
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)
WMLGLMGSFIXSGO-KTXJXPLISA-N
InChi (Click to copy)
InChI=1S/C23H38O4/c1-5-6-15-23(3,4)21(25)14-13-19-18(17(2)16-20(19)24)11-9-7-8-10-12-22(26)27/h7,9,13-14,18-21,24-25H,2,5-6,8,10-12,15-16H2,1,3-4H3,(H,26,27)/b9-7-,14-13+/t18-,19+,20+,21+/m0/s1
SMILES (Click to copy)
[C@H]1(/C=C/[C@@H](O)C(C)(C)CCCC)[C@H](O)CC(=C)[C@@H]1C/C=C\CCCC(=O)O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
synthetic construct (#32630)
Pregnancy interception with a combination of prostaglandins: studies in monkeys.,
Science, 1983
Pubmed ID: 6612350

Other Databases

CHEBI ID
LIPIDBANK ID
XPR1741
PubChem CID
Cayman ID

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 1
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 418.70
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 5.45
Molar Refractivity 111.46

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Updated at
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