Structure Database (LMSD)

Common Name
Sarcoehrendin A
Systematic Name
methyl 9S,hydroxy-11R,15S,18-triacetoxy-5Z,13E-prostadienoate
Synonyms
LM ID
LMFA03010222
Status
Active
Exact Mass
Calculate m/z
510.282885
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)
IRWUSEQYOHQTHP-KHBMTRKYSA-N
InChi (Click to copy)
InChI=1S/C27H42O9/c1-6-21(34-18(2)28)13-14-22(35-19(3)29)15-16-24-23(25(31)17-26(24)36-20(4)30)11-9-7-8-10-12-27(32)33-5/h7,9,15-16,21-26,31H,6,8,10-14,17H2,1-5H3/b9-7-,16-15+/t21?,22-,23+,24+,25-,26+/m0/s1
SMILES (Click to copy)
[C@H]1(/C=C/[C@@H](OC(C)=O)CCC(OC(=O)C)CC)[C@H](OC(=O)C)C[C@H](O)[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 526.57
Topological Polar Surface Area 125.43
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 9
logP 4.96
Molar Refractivity 134.60

Admin

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