Structure Database (LMSD)

Common Name
11-deoxy-PGE1
Systematic Name
9-oxo-15S-hydroxy-13E-prostaenoic acid
Synonyms
  • 11-deoxy-Prostaglandin E1
  • Doproston
LM ID
LMFA03010054
Formula
C20H34O4
Exact Mass
Calculate m/z
338.24571
Sum Composition
FA 20:3;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

Classification

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

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

String Representations

InChiKey (Click to copy)
DPNOTBLPQOITGU-LDDQNKHRSA-N
InChi (Click to copy)
InChI=1S/C20H34O4/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/h12,14,16-18,21H,2-11,13,15H2,1H3,(H,23,24)/b14-12+/t16-,17-,18+/m0/s1
SMILES (Click to copy)
[C@H]1(/C=C/[C@@H](O)CCCCC)CCC(=O)[C@@H]1CCCCCCC(=O)O

Other Databases

CHEBI ID
176744
LIPIDBANK ID
XPR1736
PubChem CID
5283055
Cayman ID
13510
GuidePharm ID
1925

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 1
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 369.44
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 4.79
Molar Refractivity 96.36

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Created at
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Updated at
13th Jan 2021