Structure Database (LMSD)

Common Name
5E-PGB2
Systematic Name
15S-hydroxy-9-oxo-5E,8(12),13E-prostatrienoic acid
Synonyms
  • 5E-Prostaglandin B2
LM ID
LMFA03010235
Formula
C20H30O4
Exact Mass
Calculate m/z
334.21441
Sum Composition
FA 20:5;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
Lobophytum sarcophytoides (#358784)
Anthozoa (#6101)
Anti-Inflammatory Cembrane-Type Diterpenoids and Prostaglandins from Soft Coral Lobophytum sarcophytoides.,
Mar Drugs, 2019
Pubmed ID: 31430922

String Representations

InChiKey (Click to copy)
PRFXRIUZNKLRHM-OSJNIVAESA-N
InChi (Click to copy)
InChI=1S/C20H30O4/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/h4,7,12,14,17,21H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24)/b7-4+,14-12+/t17-/m0/s1
SMILES (Click to copy)
C1(/C=C/[C@@H](O)CCCCC)CCC(=O)C=1C/C=C/CCCC(=O)O

Other Databases

PubChem CID
6441243

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 1
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 364.16
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 4.63
Molar Refractivity 96.31

Admin

Created at
26th Feb 2021
Updated at
26th Feb 2021