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CHEBI:31930 - Octotiamine

Default Structure
ChEBI IDCHEBI:31930
ChEBI NameOctotiamine
Stars
Last Modified22 February 2017
DownloadsMolfile
FormulaC23H36N4O5S3
Net Charge0
Average Mass544.765
Monoisotopic Mass544.18478
SMILESCOC(=O)CCCCC(CCSSC(CCO)=C(C)N(C=O)Cc1cnc(C)nc1N)SC(C)=O
InChIInChI=1S/C23H36N4O5S3/c1-16(27(15-29)14-19-13-25-17(2)26-23(19)24)21(9-11-28)35-33-12-10-20(34-18(3)30)7-5-6-8-22(31)32-4/h13,15,20,28H,5-12,14H2,1-4H3,(H2,24,25,26)
InChIKeyVJTXQHYNRDGLON-UHFFFAOYSA-N
ChEBI Ontology
Outgoing Relation(s)
Octotiamine (CHEBI:31930) is a organic molecular entity (CHEBI:50860)
Synonyms  Source
neuvitanDrugCentral
OctotiamineKEGG COMPOUND
Manual XrefsDatabases
1979DrugCentral
D01184KEGG DRUG
Registry NumbersSources
CAS:137-86-0KEGG COMPOUND