Structure Database (LMSD)

O OH OH O
Common Name
11-deoxy-PGE2
Systematic Name
9-oxo-15S-hydroxy-5Z,13E-prostadienoic acid
Synonyms
  • 11-deoxy-Prostaglandin E2
LM ID
LMFA03010061
Formula
C20H32O4
Exact Mass
Calculate m/z
336.23006
Sum Composition
FA 20:4;O2
Status
Active
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Main

Classification

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

String Representations

InChiKey (Click to copy)
CTHZICXYLKQMKI-FOSBLDSVSA-N
InChi (Click to copy)
InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12,14,16-18,21H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24)/b7-4-,14-12+/t16-,17-,18+/m0/s1
SMILES (Click to copy)
[C@H]1(/C=C/[C@@H](O)CCCCC)CCC(=O)[C@@H]1C/C=C\CCCC(=O)O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Gracilariopsis longissima (#172976)
Florideophyceae (#2806)
Anti-inflammatory constituents of the red alga Gracilaria verrucosa and their synthetic analogues.,
J Nat Prod, 2008
Pubmed ID: 18220352

Other Databases

CHEBI ID
165301
LIPIDBANK ID
XPR1743
PubChem CID
5283062
Cayman ID
14520
GuidePharm ID
1945

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 1
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 366.80
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 4.57
Molar Refractivity 96.27

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Created at
-
Updated at
13th Jan 2021