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
Status
Active
Exact Mass
Calculate m/z
350.24571
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

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

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

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