Structure Database (LMSD)

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

Classification

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

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

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

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