Structure Database (LMSD)

Common Name
Thuwalallene C
Systematic Name
Synonyms
LM ID
LMPK02000059
Formula
C15H20O2Br2
Exact Mass
Calculate m/z
389.983002
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)
IYISXRFGBKUBQG-OGQQVJNUSA-N
InChi (Click to copy)
InChI=1S/C15H20Br2O2/c1-2-13-12(17)10-15-14(19-13)8-4-3-6-11(18-15)7-5-9-16/h3-4,7,9,11-15H,2,6,8,10H2,1H3/b4-3-/t5-,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]2CC=CC1)=[C@@]=CBr

Other Databases

PubChem CID
171121508

Calculated Physicochemical Properties

Heavy Atoms 19
Rings 2
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 291.56
Topological Polar Surface Area 22.60
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 5.92
Molar Refractivity 87.46

Admin

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