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CHEBI:176955 - Batrachotoxinin A

ChEBI IDCHEBI:176955
ChEBI NameBatrachotoxinin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H35NO5
Net Charge0
Average Mass417.546
Monoisotopic Mass417.25152
SMILESCC(O)C1=CCC23OCCN(C)CC12CC(O)C12OC4(O)CCC1(C)C(CC=C32)C4
InChIInChI=1S/C24H35NO5/c1-15(26)17-6-7-23-18-5-4-16-12-22(28)9-8-20(16,2)24(18,30-22)19(27)13-21(17,23)14-25(3)10-11-29-23/h5-6,15-16,19,26-28H,4,7-14H2,1-3H3
InChIKeyZKCSFQZJDZSMCH-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Streptococcus mutans (ncbitaxon:1309) biofilm (BTO:0002690) MetaboLights (MTBLS3020) Strain: Streptococcus mutans UA159 [NCBI:txid210007]
ChEBI Ontology
Outgoing Relation(s)
Batrachotoxinin A (CHEBI:176955) is a gitoxigenin (CHEBI:38105)
Batrachotoxinin A (CHEBI:176955) is a organonitrogen heterocyclic compound (CHEBI:38101)
IUPAC Name 
22-(1-hydroxyethyl)-6,16-dimethyl-10,19-dioxa-16-azahexacyclo[12.5.3.15,9.01,14.02,11.06,11]tricosa-2,21-diene-9,12-diol
Manual XrefsDatabases
548464ChemSpider