Structure Database (LMSD)

Common Name
13,14-dihydro-PGB2 methyl ester
Systematic Name
methyl 15S-hydroxy-9-oxo-5Z,8(12),-prostadienoate
Synonyms
  • 13,14-dihydro Prostaglandin B2 methyl ester
LM ID
LMFA03010238
Formula
C21H34O4
Exact Mass
Calculate m/z
350.24571
Sum Composition
FA 21:4;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)
LNDCKIOHWISYAW-MTIYJEKLSA-N
InChi (Click to copy)
InChI=1S/C21H34O4/c1-3-4-7-10-18(22)15-13-17-14-16-20(23)19(17)11-8-5-6-9-12-21(24)25-2/h5,8,18,22H,3-4,6-7,9-16H2,1-2H3/b8-5-/t18-/m0/s1
SMILES (Click to copy)
C1(CC[C@@H](O)CCCCC)CCC(=O)C=1C/C=C\CCCC(=O)OC

Other Databases

PubChem CID
171118778

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 1
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 384.10
Topological Polar Surface Area 63.60
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 4.94
Molar Refractivity 100.79

Admin

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