2-[(sulfooxy)methyl]butanoic acid (CHEBI:168791)

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.

ChEBI Name	2-[(sulfooxy)methyl]butanoic acid

ChEBI ID	CHEBI:168791

Stars	This entity has been manually annotated by a third party.

Submitter	MetaboLights

Supplier Information

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Formula

C5H10O6S

Net Charge

Average Mass

198.190

Monoisotopic Mass

198.01981

InChI

InChI=1S/C5H10O6S/c1-2-4(5(6)7)3-11-12(8,9)10/h4H,2-3H2,1H3,(H,6,7)(H,8,9,10)

InChIKey

MFAAIXPWTQUBBZ-UHFFFAOYSA-N

SMILES

S(OCC(CC)C(O)=O)(O)(=O)=O

Metabolite of Species	Details
Malus domestica (NCBI:txid3750)	Found in exocarp (BTO:0000733). of strain Malus x domestica Borkh. cv. Ruixue See: MetaboLights Study

ChEBI Ontology
Outgoing	2-[(sulfooxy)methyl]butanoic acid (CHEBI:168791) is a alkyl sulfate (CHEBI:29281) 2-[(sulfooxy)methyl]butanoic acid (CHEBI:168791) is a fatty acid derivative (CHEBI:61697)

IUPAC Name

2-(sulooxymethyl)butanoic acid