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CHEBI:149584 - hawkinsin

ChEBI IDCHEBI:149584
ChEBI Namehawkinsin
Stars
DefinitionA cysteine derivative that is cysteine in which the thiol group is substituted by a [2-(carboxymethyl)-2,5-dihydroxycyclohex-3-en-1-yl]sulfanediyl group. Hawkinsinuria is an inherited disorder which is characterized by the inability to break down the amino acid tyrosine. This results in the finding of certain metabolites in the urine, such as hawkinsin.
Last Modified15 May 2020
Submittermwilliams
DownloadsMolfile
FormulaC11H17NO6S
Net Charge0
Average Mass291.325
Monoisotopic Mass291.07766
SMILESNC(CSC1CC(O)C=CC1(O)CC(=O)O)C(=O)O
InChIInChI=1S/C11H17NO6S/c12-7(10(16)17)5-19-8-3-6(13)1-2-11(8,18)4-9(14)15/h1-2,6-8,13,18H,3-5,12H2,(H,14,15)(H,16,17)
InChIKeySPXVLTDISXZSFM-UHFFFAOYSA-N
Wikipedia
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) urine (BTO:0001419) PubMed (858207)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Role:
human urinary metabolite  Any metabolite (endogenous or exogenous) found in human urine samples.
Application:
biomarker  A substance used as an indicator of a biological state.
ChEBI Ontology
Outgoing Relation(s)
hawkinsin (CHEBI:149584) has role biomarker (CHEBI:59163)
hawkinsin (CHEBI:149584) has role human urinary metabolite (CHEBI:84087)
hawkinsin (CHEBI:149584) is a cycloalkene (CHEBI:33643)
hawkinsin (CHEBI:149584) is a cysteine derivative (CHEBI:23509)
hawkinsin (CHEBI:149584) is a dicarboxylic acid (CHEBI:35692)
hawkinsin (CHEBI:149584) is a diol (CHEBI:23824)
hawkinsin (CHEBI:149584) is a secondary allylic alcohol (CHEBI:134396)
hawkinsin (CHEBI:149584) is a tertiary allylic alcohol (CHEBI:134397)
IUPAC Name 
S-[2-(carboxymethyl)-2,5-dihydroxycyclohex-3-en-1-yl]cysteine
Manual XrefsDatabases
FDB022975FooDB
CPD66-101MetaCyc
HMDB0002354HMDB
HawkinsinWikipedia
Registry NumbersSources
CAS:63224-90-8ChemIDplus
Citations