Structure Database (LMSD)

O OH Br
Common Name
thuwalenyne C
Systematic Name
Synonyms
LM ID
LMPK02000064
Formula
C15H21O2Br
Exact Mass
Calculate m/z
312.072491
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Halogenated acetogenins [PK02]

String Representations

InChiKey (Click to copy)
HYCVMFWDIHYUKV-JYLXRMKVSA-N
InChi (Click to copy)
InChI=1S/C15H21BrO2/c1-3-5-6-7-8-9-10-15-13(17)11-12(16)14(4-2)18-15/h1,5-6,8-9,12-15,17H,4,7,10-11H2,2H3/b6-5-,9-8-/t12-,13-,14+,15-/m1/s1
SMILES (Click to copy)
O1[C@@H](CC)[C@H](Br)C[C@@H](O)[C@H]1C/C=C\C/C=C\C#C

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

Other Databases

PubChem CID
171121259

Calculated Physicochemical Properties

Heavy Atoms 18
Rings 1
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 282.00
Topological Polar Surface Area 31.53
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 4.35
Molar Refractivity 80.69

Admin

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