CHEBI:176955 - Batrachotoxinin A

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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 Batrachotoxinin A
ChEBI ID CHEBI:176955
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C24H35NO5
Net Charge 0
Average Mass 417.546
Monoisotopic Mass 417.25152
InChI InChI=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
InChIKey ZKCSFQZJDZSMCH-UHFFFAOYSA-N
SMILES O1C23C4(C(CC1(O)CC4)CC=C2C56OCCN(CC5(CC3O)C(=CC6)C(O)C)C)C
Metabolite of Species Details
Streptococcus mutans (NCBI:txid1309) Found in biofilm (BTO:0002690). of strain Streptococcus mutans UA159 [NCBI:txid210007] See: MetaboLights Study
ChEBI Ontology
Outgoing 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 Xref Database
548464 ChemSpider
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