Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:50:27 UTC
Update Date2024-04-30 19:43:58 UTC
Metabolite IDMMDBc0030007
Metabolite Identification
Common Name3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene
Description3,4-dihydro-3-hydroxy-4-s-glutathionyl bromobenzene belongs to the class of Peptides. These are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. (inferred from compound structure)
Structure
SynonymsNot Available
Molecular FormulaC16H22BrN3O7S
Average Mass480.331
Monoisotopic Mass479.03618341
IUPAC Name(2S)-2-amino-4-{[(1R)-2-[(4-bromo-6-hydroxycyclohexa-2,4-dien-1-yl)sulfanyl]-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]-C-hydroxycarbonimidoyl}butanoic acid
Traditional NameC16H22brN3O7S
CAS Registry NumberNot Available
SMILES
[H][C@](N)(CCC(O)=N[C@@]([H])(CSC1([H])C=CC(Br)=CC1([H])O)C(O)=NCC(O)=O)C(O)=O
InChI Identifier
InChI=1S/C16H22BrN3O7S/c17-8-1-3-12(11(21)5-8)28-7-10(15(25)19-6-14(23)24)20-13(22)4-2-9(18)16(26)27/h1,3,5,9-12,21H,2,4,6-7,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)/t9-,10-,11?,12?/m0/s1
InChI KeyWIPMNDWTVDZAHE-JYBOHDQNSA-N