Structure Database (LMSD)

Common Name
Thuwalallene D
Systematic Name
Synonyms
LM ID
LMPK02000061
Formula
C15H21O3ClBr2
Exact Mass
Calculate m/z
441.954595
Status
Curated
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)
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

Other Databases

PubChem CID
164735129

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