Structure Database (LMSD)

Common Name
thuwalenyne A
Systematic Name
Synonyms
LM ID
LMPK02000062
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)
ONEBNODSYJNGPV-PBKUKDDRSA-N
InChi (Click to copy)
InChI=1S/C15H20Br2O2/c1-3-5-6-7-13-11(17)9-14-15(19-13)8-10(16)12(4-2)18-14/h1,5-6,10-15H,4,7-9H2,2H3/b6-5-/t10-,11+,12+,13+,14-,15-/m1/s1
SMILES (Click to copy)
O1[C@@H](CC)[C@H](Br)C[C@H]2O[C@@H](C/C=C\C#C)[C@@H](Br)C[C@@H]12

Other Databases

PubChem CID
163076735

Calculated Physicochemical Properties

Heavy Atoms 19
Rings 2
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 291.56
Topological Polar Surface Area 22.60
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 5.54
Molar Refractivity 87.94

Admin

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