Structure Database (LMSD)

Common Name
Katsuurenyne B
Systematic Name
Synonyms
LM ID
LMPK02000056
Status
Active
Exact Mass
Calculate m/z
465.877863
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)
ITLCGHAZRMVNRW-XRCCKWKSSA-N
InChi (Click to copy)
InChI=1S/C15H17Br3O2/c1-3-5-6-7-15(17,18)14-9-13-12(20-14)8-11(19-13)10(16)4-2/h1,5-6,9-13H,4,7-8H2,2H3/b6-5-/t10-,11+,12+,13+/m1/s1
SMILES (Click to copy)
[C@]12([H])C[C@]([C@]([H])(Br)CC)([H])O[C@@]1([H])C=C(C(Br)(Br)C/C=C\C#C)O2

References

Reference
Two New Brominated C 15-acetogenins From the Red Alga Laurencia Japonensis
Nat Prod Res. 2019
DOI: 10.1080/14786419.2019.1590712
PMID: 30931617

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Laurencia (#99900)
Florideophyceae (#2806)
Two new brominated C15-acetogenins from the red alga Laurencia japonensis.,
Nat Prod Res, 2020
Pubmed ID: 30931617

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 2
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 308.20
Topological Polar Surface Area 22.60
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 6.10
Molar Refractivity 94.97

Admin

Created at
7th Jun 2020
Updated at
14th Dec 2020