Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 08:39:03 UTC
Update Date2022-08-31 06:43:51 UTC
Metabolite IDMMDBc0018461
Metabolite Identification
Common NameBrevianamide K
Descriptionbrevianamide K belongs to the class of organic compounds known as pyrrolopyrazines. Pyrrolopyrazines are compounds containing a pyrrolopyrazine moiety, which consists of a pyrrole ring fused to a pyrazine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyrazine is a 6-membered ring consisting of six carbon atoms and two nitrogen centers at ring positions 1 and 4. brevianamide K is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
SynonymsNot Available
Molecular FormulaC21H21N3O2
Average Mass347.418
Monoisotopic Mass347.163376928
IUPAC Name(3Z)-1-hydroxy-3-{[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene}-3H,4H,6H,7H-pyrrolo[1,2-a]pyrazin-4-one
Traditional Name(3Z)-1-hydroxy-3-{[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene}-6H,7H-pyrrolo[1,2-a]pyrazin-4-one
CAS Registry NumberNot Available
SMILES
[H]\C(C1=C(NC2=CC=CC=C12)C(C)(C)C=C)=C1\N=C(O)C2=CCCN2C1=O
InChI Identifier
InChI=1S/C21H21N3O2/c1-4-21(2,3)18-14(13-8-5-6-9-15(13)22-18)12-16-20(26)24-11-7-10-17(24)19(25)23-16/h4-6,8-10,12,22H,1,7,11H2,2-3H3,(H,23,25)/b16-12-
InChI KeyVLLSKMDBWJJQDE-VBKFSLOCSA-N