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CHEBI:16877 - oxidized Watasenia luciferin

Default Structure
ChEBI IDCHEBI:16877
ChEBI Nameoxidized Watasenia luciferin
Stars
ASCII Nameoxidized Watasenia luciferin
DefinitionA member of the class of pyrazines in which the pyrazine ring is substituted at positions 2, 3, and 5 by [4-(sulfooxy)phenyl]acetamido, benzyl, and 4-(sulfooxy)phenyl groups, respectively.
Secondary ChEBI IDsCHEBI:7831, CHEBI:14713, CHEBI:25746
Last Modified10 February 2011
DownloadsMolfile
FormulaC25H21N3O9S2
Net Charge0
Average Mass571.589
Monoisotopic Mass571.07192
SMILESO=C(Cc1ccc(OS(=O)(=O)O)cc1)Nc1ncc(-c2ccc(OS(=O)(=O)O)cc2)nc1Cc1ccccc1
InChIInChI=1S/C25H21N3O9S2/c29-24(15-18-6-10-20(11-7-18)36-38(30,31)32)28-25-22(14-17-4-2-1-3-5-17)27-23(16-26-25)19-8-12-21(13-9-19)37-39(33,34)35/h1-13,16H,14-15H2,(H,26,28,29)(H,30,31,32)(H,33,34,35)
InChIKeyOIGFBCOUXJVZJQ-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Biological Role:
ChEBI Ontology
Outgoing Relation(s)
oxidized Watasenia luciferin (CHEBI:16877) has role oxidized luciferins (CHEBI:25747)
oxidized Watasenia luciferin (CHEBI:16877) is a aryl sulfate (CHEBI:37919)
oxidized Watasenia luciferin (CHEBI:16877) is a pyrazines (CHEBI:38314)
oxidized Watasenia luciferin (CHEBI:16877) is conjugate acid of oxidized Watasenia luciferin(2−) (CHEBI:57935)
Incoming Relation(s)
oxidized Watasenia luciferin(2−) (CHEBI:57935) is conjugate base of oxidized Watasenia luciferin (CHEBI:16877)
IUPAC Name 
4-(6-benzyl-5-{[4-(sulfooxy)phenyl]acetamido}pyrazin-2-yl)phenyl hydrogen sulfate
Synonym  Source
Oxidized Watasenia luciferinKEGG COMPOUND
Manual XrefsDatabases
C03888KEGG COMPOUND
C03888KEGG COMPOUND
OXIDIZED-WATASEMIA-LUCIFERINMetaCyc
Registry NumbersSources
Reaxys:773217Reaxys