Structure Database (LMSD)

Common Name
Thuwalallene D
Systematic Name
Synonyms
LM ID
LMPK02000061
Status
Active
Exact Mass
Calculate m/z
441.954595
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)
VIMKZULNAXAQTR-XXBROKRBSA-N
InChi (Click to copy)
InChI=1S/C15H21Br2ClO3/c1-2-12-10(17)7-14-15(20-12)8-13(21-14)11(19)6-9(18)4-3-5-16/h4-5,9-15,19H,2,6-8H2,1H3/t3-,9?,10+,11?,12-,13-,14+,15+/m0/s1
SMILES (Click to copy)
C(C(CC(O)[C@@H]1C[C@H]2O[C@@H](CC)[C@H](Br)C[C@H]2O1)Cl)=[C@@]=CBr

References

Reference
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
DOI: 10.3390/md17110644
PMID: 31731724

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

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 2
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 318.20
Topological Polar Surface Area 42.83
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 5.90
Molar Refractivity 94.99

Admin

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