Structure Database (LMSD)

Common Name
Mycalin B
Systematic Name
Synonyms
LM ID
LMPK02000066
Status
Active
Exact Mass
Calculate m/z
483.888428
Formula


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)
OJPOYDBSPUFWBS-ACZVHZMKSA-N
InChi (Click to copy)
InChI=1S/C15H19Br3O3/c1-3-9-7(16)5-8(17)14(20-9)13(18)15-12-6-11(21-15)10(4-2)19-12/h2,7-15H,3,5-6H2,1H3/t7-,8+,9+,10-,11+,12+,13+,14+,15-/m0/s1
SMILES (Click to copy)
[C@H]1(CC)O[C@@H]([C@@H](Br)[C@@H]2[C@@H]3O[C@@H](C#C)[C@H](O2)C3)[C@H](Br)C[C@@H]1Br

References

Reference
Structure and Absolute Configuration of two new Polybrominated CI5 Acetogenins from the Sponge Mycale Rotalis
J. Chem. Soc. Chem. Comm 1990
DOI: 10.1039/C39900001559

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Mycale rotalis (#942647)
Demospongiae (#6042)
Structure and Absolute Configuration of two new Polybrominated CI5 Acetogenins from the Sponge Mycale Rotalis,
J. Chem. Soc. Chem. Comm, 1990

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 3
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 309.91
Topological Polar Surface Area 33.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 3
logP 5.98
Molar Refractivity 97.09

Admin

Created at
15th Sep 2020
Updated at
15th Sep 2020