CHEBI:16877 - oxidized Watasenia luciferin

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name oxidized Watasenia luciferin
ChEBI ID CHEBI:16877
ChEBI ASCII Name oxidized Watasenia luciferin
Definition A 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.
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:7831, CHEBI:25746, CHEBI:14713
Supplier Information
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Formula C25H21N3O9S2
Net Charge 0
Average Mass 571.57900
Monoisotopic Mass 571.07192
InChI InChI=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)
InChIKey OIGFBCOUXJVZJQ-UHFFFAOYSA-N
SMILES OS(=O)(=O)Oc1ccc(CC(=O)Nc2ncc(nc2Cc2ccccc2)-c2ccc(OS(O)(=O)=O)cc2)cc1
Roles Classification
Chemical Role(s): oxidized luciferins

Biological Role(s): oxidized luciferins

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ChEBI Ontology
Outgoing 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 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 luciferin KEGG COMPOUND
Manual Xrefs Databases
C03888 KEGG COMPOUND
OXIDIZED-WATASEMIA-LUCIFERIN MetaCyc
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Registry Number Type Source
773217 Reaxys Registry Number Reaxys
Last Modified
10 February 2011