S-(2,3,4-trihydroxybutyl)mercapturic acid (CHEBI:191134)

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CHEBI:191134 - S-(2,3,4-trihydroxybutyl)mercapturic acid

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ChEBI ID	CHEBI:191134
ChEBI Name	S-(2,3,4-trihydroxybutyl)mercapturic acid
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C9H17NO6S
Net Charge	0
Average Mass	267.303
Monoisotopic Mass	267.07766
SMILES	CC(=O)N[C@@H](CSCC(O)C(O)CO)C(=O)O
InChI	InChI=1S/C9H17NO6S/c1-5(12)10-6(9(15)16)3-17-4-8(14)7(13)2-11/h6-8,11,13-14H,2-4H2,1H3,(H,10,12)(H,15,16)/t6-,7?,8?/m0/s1
InChIKey	QGRUOXFPDCTBCA-KKMMWDRVSA-N

Species of Metabolite	Component	Source	Comments
Rattus norvegicus (ncbitaxon:10116)	INS-1 cell (BTO:0002135)	MetaboLights (MTBLS3963)

Roles Classification

Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Brønsted base).

ChEBI Ontology

Outgoing Relation(s)
	S-(2,3,4-trihydroxybutyl)mercapturic acid (CHEBI:191134) is a N-acyl-amino acid (CHEBI:51569)

IUPAC Name
(2R)-2-acetamido-3-(2,3,4-trihydroxybutylsulanyl)propanoic acid

Manual Xrefs	Databases
23976987	ChemSpider