Structure Database (LMSD)

Common Name
(5E)-13,14-dihydro-PGB2
Systematic Name
15S-hydroxy-9-oxo-5E,8(12),-prostadienoic acid
Synonyms
  • (5E)-13,14-dihydro Prostaglandin B2
LM ID
LMFA03010236
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
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)
JCDDULLUNTZPSY-PFWMLDTASA-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/h4,7,17,21H,2-3,5-6,8-15H2,1H3,(H,23,24)/b7-4+/t17-/m0/s1
SMILES (Click to copy)
C1(CC[C@@H](O)CCCCC)CCC(=O)C=1C/C=C/CCCC(=O)O

Other Databases

PubChem CID
171118723

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 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 4.85
Molar Refractivity 96.41

Admin

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