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CHEBI:169524 - Allithiamine

ChEBI IDCHEBI:169524
ChEBI NameAllithiamine
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC15H22N4O2S2
Net Charge0
Average Mass354.501
Monoisotopic Mass354.11842
SMILESC=CCSS/C(CCO)=C(/C)N(C=O)Cc1cnc(C)nc1N
InChIInChI=1S/C15H22N4O2S2/c1-4-7-22-23-14(5-6-20)11(2)19(10-21)9-13-8-17-12(3)18-15(13)16/h4,8,10,20H,1,5-7,9H2,2-3H3,(H2,16,17,18)/b14-11-
InChIKeyWNCAVNGLACHSRZ-KAMYIIQDSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Allithiamine (CHEBI:169524) is a aminopyrimidine (CHEBI:38338)
IUPAC Name 
N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(Z)-5-hydroxy-3-(prop-2-enyldisulanyl)pent-2-en-2-yl]ormamide
Manual XrefsDatabases
2301021ChemSpider
Registry NumbersSources
CAS:554-44-9ChemIDplus