Structure Database (LMSD)

Common Name
Sarcoehrendin D
Systematic Name
methyl 18-oxo-9S,11R,15S-triacetoxy-5Z,13E-prostadienoate
Synonyms
LM ID
LMFA03010225
Status
Active
Exact Mass
Calculate m/z
508.267235
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)
FOGILNKKGAILOG-PHYNBBKZSA-N
InChi (Click to copy)
InChI=1S/C27H40O9/c1-6-21(31)13-14-22(34-18(2)28)15-16-24-23(11-9-7-8-10-12-27(32)33-5)25(35-19(3)29)17-26(24)36-20(4)30/h7,9,15-16,22-26H,6,8,10-14,17H2,1-5H3/b9-7-,16-15+/t22-,23+,24+,25-,26+/m0/s1
SMILES (Click to copy)
[C@H]1(/C=C/[C@@H](OC(C)=O)CCC(=O)CC)[C@H](OC(=O)C)C[C@H](OC(=O)C)[C@@H]1C/C=C\CCCC(=O)OC

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Sarcophyton ehrenbergi (#358800)
Anthozoa (#6101)
Prostaglandin Derivatives: Nonaromatic Phosphodiesterase-4 Inhibitors from the Soft Coral Sarcophyton ehrenbergi.,
J Nat Prod, 2014
Pubmed ID: 25075977

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 36
Rings 1
Aromatic Rings 0
Rotatable Bonds 19
Van der Waals Molecular Volume 523.93
Topological Polar Surface Area 122.27
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 9
logP 4.88
Molar Refractivity 133.09

Admin

Created at
11th May 2020
Updated at
11th May 2020