Structure Database (LMSD)

Common Name
Thuwalallene B
Systematic Name
Synonyms
LM ID
LMPK02000058
Formula
C15H20O3Br2
Exact Mass
Calculate m/z
405.977917
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 sp. (#1955333)
Florideophyceae (#2806)
Thuwalallenes A-E and Thuwalenynes A-C: New C15 Acetogenins with Anti-Inflammatory Activity from a Saudi Arabian Red Sea Laurencia sp.,
Mar Drugs, 2019
Pubmed ID: 31731724

String Representations

InChiKey (Click to copy)
SNQLUCRWXUPRSU-MTFQOWNBSA-N
InChi (Click to copy)
InChI=1S/C15H20Br2O3/c1-2-11-10(17)7-13-15(19-11)8-14-12(20-14)6-9(18-13)4-3-5-16/h4-5,9-15H,2,6-8H2,1H3/t3-,9-,10+,11-,12+,13+,14-,15+/m0/s1
SMILES (Click to copy)
C([C@@H]1O[C@@H]2C[C@@H](Br)[C@H](CC)O[C@@H]2C[C@@H]2O[C@@H]2C1)=[C@@]=CBr

Other Databases

PubChem CID
164735127

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 3
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 290.63
Topological Polar Surface Area 35.13
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 3
logP 5.70
Molar Refractivity 88.00

Admin

Created at
20th Jun 2020
Updated at
20th Jun 2020