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CHEBI:186538 - Homobatrachotoxin

ChEBI IDCHEBI:186538
ChEBI NameHomobatrachotoxin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC32H44N2O6
Net Charge0
Average Mass552.712
Monoisotopic Mass552.31994
SMILES[H][C@]12CC=C3[C@@]45CC=C([C@H](C)OC(=O)c6c(C)cnc6CC)[C@]4(C[C@@H](O)[C@@]34O[C@](O)(CC[C@@]14C)C2)CN(C)CCO5
InChIInChI=1S/C32H44N2O6/c1-6-23-26(19(2)17-33-23)27(36)39-20(3)22-9-10-31-24-8-7-21-15-30(37)12-11-28(21,4)32(24,40-30)25(35)16-29(22,31)18-34(5)13-14-38-31/h8-9,17,20-21,25,33,35,37H,6-7,10-16,18H2,1-5H3/t20-,21+,25+,28-,29-,30+,31?,32-/m0/s1
InChIKeyPRSLQQJCHZFAHB-XZZNEAFSSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
Homobatrachotoxin (CHEBI:186538) is a pyrroles (CHEBI:26455)
IUPAC Name 
[(1S)-1-[(1R,5R,6S,9R,11S,12R,14R)-9,12-dihydroxy-6,16-dimethyl-10,19-dioxa-16-azahexacyclo[12.5.3.15,9.01,14.02,11.06,11]tricosa-2,21-dien-22-yl]ethyl] 2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
Manual XrefsDatabases
10310315ChemSpider
Registry NumbersSources
CAS:23509-17-3ChemIDplus