Structure Database (LMSD)

Br Br Br O O O
Common Name
Mycalin B
Systematic Name
Synonyms
LM ID
LMPK02000066
Formula
C15H19O3Br3
Exact Mass
Calculate m/z
483.888428
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Halogenated acetogenins [PK02]

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

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
171120618

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