CHEBI:169669 - Cadabicine

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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 Cadabicine
ChEBI ID CHEBI:169669
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C25H29N3O4
Net Charge 0
Average Mass 435.524
Monoisotopic Mass 435.21581
InChI InChI=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-
InChIKey QBKGCCSZLPZTIE-GUFPOKFQSA-N
SMILES O1C=2C=C(C=CC(=O)NCCCCNCCCNC(=O)C=CC3=CC=C1C=C3)C=CC2O
Metabolite of Species Details
Malus domestica (NCBI:txid3750) Found in exocarp (BTO:0000733). of strain Malus x domestica Borkh. cv. Ruixue See: MetaboLights Study
ChEBI Ontology
Outgoing 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 Xref Database
4946653 ChemSpider
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Registry Number Type Source
99964-83-7 CAS Registry Number ChemIDplus