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CHEBI:191617 - N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin

ChEBI IDCHEBI:191617
ChEBI NameN-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC12H21NO8S
Net Charge0
Average Mass339.366
Monoisotopic Mass339.09879
SMILESC=CCS(=O)CC(NCC1(O)OCC(O)C(O)C1O)C(=O)O
InChIInChI=1S/C12H21NO8S/c1-2-3-22(20)5-7(11(17)18)13-6-12(19)10(16)9(15)8(14)4-21-12/h2,7-10,13-16,19H,1,3-6H2,(H,17,18)
InChIKeyHXMZQSGMNGTGGB-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Ulmus parvifolia (ncbitaxon:63058)
seed (BTO:0001226) MetaboLights (MTBLS4572)
bark (BTO:0001301) MetaboLights (MTBLS4572)
Roles Classification
Chemical Roles:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin (CHEBI:191617) is a α-amino acid (CHEBI:33704)
IUPAC Name 
3-prop-2-enylsulinyl-2-[(2,3,4,5-tetrahydroxyoxan-2-yl)methylamino]propanoic acid
Manual XrefsDatabases
HMDB0040829HMDB