CHEBI:34479 - 7,8-dihydro-7-hydroxy-8S-glutathionylbenzo[a]pyrene

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ChEBI Name 7,8-dihydro-7-hydroxy-8S-glutathionylbenzo[a]pyrene
ChEBI ID CHEBI:34479
ChEBI ASCII Name 7,8-dihydro-7-hydroxy-8S-glutathionylbenzo[a]pyrene
Definition A glutathione derivative in which the hydrogen of the side-chain thiol function of glutathione is substituted by a 7-hydroxy-7,8-dihydrobenzo[pqr]tetraphen-8-yl group.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C30H29N3O7S
Net Charge 0
Average Mass 575.63200
Monoisotopic Mass 575.17262
InChI InChI=1S/C30H29N3O7S/c31-21(30(39)40)9-11-24(34)33-22(29(38)32-13-25(35)36)14-41-23-10-8-18-19-7-6-16-3-1-2-15-4-5-17(27(19)26(15)16)12-20(18)28(23)37/h1-8,10,12,21-23,28,37H,9,11,13-14,31H2,(H,32,38)(H,33,34)(H,35,36)(H,39,40)/t21-,22-,23?,28?/m0/s1
InChIKey GODDWIDSELPRPA-QMIJOYDGSA-N
SMILES N[C@@H](CCC(=O)N[C@@H](CSC1C=Cc2c(cc3ccc4cccc5ccc2c3c45)C1O)C(=O)NCC(O)=O)C(O)=O
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Source: BioModels - MODEL1507180067 See: PubMed
Roles Classification
Biological Role(s): mouse metabolite
Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus).
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 7,8-dihydro-7-hydroxy-8S-glutathionylbenzo[a]pyrene (CHEBI:34479) has parent hydride benzo[a]pyrene (CHEBI:29865)
7,8-dihydro-7-hydroxy-8S-glutathionylbenzo[a]pyrene (CHEBI:34479) has role mouse metabolite (CHEBI:75771)
7,8-dihydro-7-hydroxy-8S-glutathionylbenzo[a]pyrene (CHEBI:34479) is a glutathione derivative (CHEBI:24337)
IUPAC Name
L-γ-glutamyl-S-(7-hydroxy-7,8-dihydrobenzo[pqr]tetraphen-8-yl)-L-cysteinylglycine
Synonym Source
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene KEGG COMPOUND
Manual Xref Database
C14856 KEGG COMPOUND
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Last Modified
27 January 2016