Cadabicine methyl ether (CHEBI:168569)

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CHEBI:168569 - Cadabicine methyl ether

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ChEBI ID	CHEBI:168569
ChEBI Name	Cadabicine methyl ether
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C26H31N3O4
Net Charge	0
Average Mass	449.551
Monoisotopic Mass	449.23146
SMILES	COc1ccc2cc1Oc1ccc(cc1)/C=C\C(=O)NCCCNCCCCNC(=O)C=C2
InChI	InChI=1S/C26H31N3O4/c1-32-23-12-7-21-9-14-26(31)28-17-3-2-15-27-16-4-18-29-25(30)13-8-20-5-10-22(11-6-20)33-24(23)19-21/h5-14,19,27H,2-4,15-18H2,1H3,(H,28,31)(H,29,30)/b13-8-,14-9?
InChIKey	IXYCICGPUOJVOW-IWFLNBKMSA-N

Species of Metabolite	Component	Source	Comments
Malus domestica (ncbitaxon:3750)	exocarp (BTO:0000733)	MetaboLights (MTBLS2384)	Strain: Malus x domestica Borkh. cv. Ruixue

ChEBI Ontology

Outgoing Relation(s)
	Cadabicine methyl ether (CHEBI:168569) is a azamacrocycle (CHEBI:52898)
	Cadabicine methyl ether (CHEBI:168569) is a keratan 6'-sulfate (CHEBI:18331)

IUPAC Name
(22Z)-4-methoxy-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