Structure Database (LMSD)

Common Name
11-deoxy-13,14-dihydro-15-keto-PGE2
Systematic Name
15-oxo-5Z-prostenoic acid
Synonyms
  • 9,15-Dioxoprosta-5-ene-1-oic acid
  • 11-deoxy-13,14-dihydro-15-keto-Prostaglanin E2
LM ID
LMFA03010234
Formula
C20H32O4
Exact Mass
Calculate m/z
336.23006
Sum Composition
FA 20:4;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

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)
PCNTYYZBVYGRNZ-BFVRRIQPSA-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/h4,7,16,18H,2-3,5-6,8-15H2,1H3,(H,23,24)/b7-4-/t16-,18+/m0/s1
SMILES (Click to copy)
[C@H]1(CCC(=O)CCCCC)CCC(=O)[C@@H]1C/C=C\CCCC(=O)O

Other Databases

PubChem CID
24801246

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 1
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 366.80
Topological Polar Surface Area 71.44
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 4.71
Molar Refractivity 94.85

Admin

Created at
13th Jan 2021
Updated at
13th Jan 2021