CHEBI:169524 - Allithiamine

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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 Allithiamine
ChEBI ID CHEBI:169524
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C15H22N4O2S2
Net Charge 0
Average Mass 354.490
Monoisotopic Mass 354.11842
InChI InChI=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-
InChIKey WNCAVNGLACHSRZ-KAMYIIQDSA-N
SMILES S(SCC=C)/C(=C(\N(CC=1C(=NC(=NC1)C)N)C=O)/C)/CCO
Metabolite of Species Details
Malus domestica (NCBI:txid3750) Found in exocarp (BTO:0000733). of strain Malus x domestica Borkh. cv. Ruixue See: MetaboLights Study
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 Xref Database
2301021 ChemSpider
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Registry Number Type Source
554-44-9 CAS Registry Number ChemIDplus