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CHEBI:169669 - Cadabicine

ChEBI IDCHEBI:169669
ChEBI NameCadabicine
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC25H29N3O4
Net Charge0
Average Mass435.524
Monoisotopic Mass435.21581
SMILESO=C1/C=C\c2ccc(O)c(c2)Oc2ccc(cc2)/C=C/C(=O)NCCCNCCCCN1
InChIInChI=1S/C25H29N3O4/c29-22-11-6-20-8-13-25(31)27-16-2-1-14-26-15-3-17-28-24(30)12-7-19-4-9-21(10-5-19)32-23(22)18-20/h4-13,18,26,29H,1-3,14-17H2,(H,27,31)(H,28,30)/b12-7+,13-8-
InChIKeyQBKGCCSZLPZTIE-GUFPOKFQSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
Cadabicine (CHEBI:169669) is a azamacrocycle (CHEBI:52898)
Cadabicine (CHEBI:169669) is a keratan 6'-sulfate (CHEBI:18331)
IUPAC Name 
(8Z,22E)-4-hydroxy-2-oxa-11,16,20-triazatricyclo[22.2.2.13,7]nonacosa-1(26),3,5,7(29),8,22,24,27-octaene-10,21-dione
Manual XrefsDatabases
4946653ChemSpider
Registry NumbersSources
CAS:99964-83-7ChemIDplus