CHEBI:194283 - Dibenzoyl Thiamine

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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 Dibenzoyl Thiamine
ChEBI ID CHEBI:194283
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C26H26N4O4S
Net Charge 0
Average Mass 490.580
Monoisotopic Mass 490.16748
InChI InChI=1S/C26H26N4O4S/c1-18(30(17-31)16-22-15-28-19(2)29-24(22)27)23(35-26(33)21-11-7-4-8-12-21)13-14-34-25(32)20-9-5-3-6-10-20/h3-12,15,17H,13-14,16H2,1-2H3,(H2,27,28,29)/b23-18-
InChIKey AZJUFRDUYTYIHV-NKFKGCMQSA-N
SMILES S(/C(=C(\N(CC=1C(=NC(=NC1)C)N)C=O)/C)/CCOC(=O)C2=CC=CC=C2)C(=O)C3=CC=CC=C3
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) Found in peripheral blood mononuclear cell (BTO:0001025). See: MetaboLights Study
ChEBI Ontology
Outgoing Dibenzoyl Thiamine (CHEBI:194283) is a benzoate ester (CHEBI:36054)
IUPAC Name
[(Z)-4-[(4-amino-2-methylpyrimidin-5-yl)methyl-ormylamino]-3-benzoylsulanylpent-3-enyl] benzoate
Manual Xrefs Databases
2300295 ChemSpider
D81858 KEGG DRUG
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