Structure Database (LMSD)

Common Name
Sarcoehrendin J
Systematic Name
methyl 9S-hydroxy-11R,15S-diacetoxy-13E-prostenoate
Synonyms
LM ID
LMFA03010231
Status
Active
Exact Mass
Calculate m/z
454.293055
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)
UCDVJJUZUIUYBP-WUSXKSSPSA-N
InChi (Click to copy)
InChI=1S/C25H42O7/c1-5-6-9-12-20(31-18(2)26)15-16-22-21(23(28)17-24(22)32-19(3)27)13-10-7-8-11-14-25(29)30-4/h15-16,20-24,28H,5-14,17H2,1-4H3/b16-15+/t20-,21+,22+,23-,24+/m0/s1
SMILES (Click to copy)
[C@H]1(/C=C/[C@@H](OC(C)=O)CCCCC)[C@H](OC(=O)C)C[C@H](O)[C@@H]1CCCCCCC(=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 32
Rings 1
Aromatic Rings 0
Rotatable Bonds 18
Van der Waals Molecular Volume 479.67
Topological Polar Surface Area 99.13
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 7
logP 5.36
Molar Refractivity 123.25

Admin

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