Structure Database (LMSD)

Common Name
Katsuurenyne B
Systematic Name
Synonyms
LM ID
LMPK02000056
Formula
C15H17O2Br3
Exact Mass
Calculate m/z
465.877863
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
Laurencia (#99900)
Florideophyceae (#2806)
Two new brominated C15-acetogenins from the red alga Laurencia japonensis.,
Nat Prod Res, 2020
Pubmed ID: 30931617

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

Other Databases

PubChem CID
171120405

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