Structure Database (LMSD)

Common Name
Mycalin A
Systematic Name
Synonyms
LM ID
LMPK02000065
Status
Active
Exact Mass
Calculate m/z
563.814589
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)
VKCGWMHGGUSMKL-DPFSWFAKSA-N
InChi (Click to copy)
InChI=1S/C15H20Br4O3/c1-3-7(16)12-6-10(20)15(22-12)13(19)14-9(18)5-8(17)11(4-2)21-14/h1,7-15,20H,4-6H2,2H3/t7-,8+,9-,10-,11-,12-,13+,14-,15+/m1/s1
SMILES (Click to copy)
[C@H]1(CC)O[C@@H]([C@H](Br)[C@@H]2[C@H](O)C[C@@H](O2)[C@@H](C#C)Br)[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

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 2
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 341.55
Topological Polar Surface Area 42.83
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 6.34
Molar Refractivity 107.15

Admin

Created at
15th Sep 2020
Updated at
28th Jan 2021