Structure Database (LMSD)

Common Name
11-deoxyprostaglandin E2 methyl ester
Systematic Name
Methyl 15S-hydroxy-5Z,13E-prostadienoate
Synonyms
LM ID
LMFA03010233
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)
TWECVLQAVWUYGO-PMPHTVEESA-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/h5,8,13,15,17-19,22H,3-4,6-7,9-12,14,16H2,1-2H3/b8-5-,15-13+/t17-,18-,19+/m0/s1
SMILES (Click to copy)
[C@H]1(/C=C/[C@@H](O)CCCCC)CCC(=O)[C@@H]1C/C=C\CCCC(=O)OC

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

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 1
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 384.10
Topological Polar Surface Area 63.60
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 4.66
Molar Refractivity 100.65

Admin

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