6-({8,11-dihydroxy-17-methoxy-10-oxo-2-oxatricyclo[13.2.2.1?,?]icosa-1(17),3,5,7(20),15,18-hexaen-4-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CHEBI:168464)

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CHEBI:168464 - 6-({8,11-dihydroxy-17-methoxy-10-oxo-2-oxatricyclo[13.2.2.1?,?]icosa-1(17),3,5,7(20),15,18-hexaen-4-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

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ChEBI ID	CHEBI:168464
ChEBI Name	6-({8,11-dihydroxy-17-methoxy-10-oxo-2-oxatricyclo[13.2.2.1?,?]icosa-1(17),3,5,7(20),15,18-hexaen-4-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C26H30O12
Net Charge	0
Average Mass	534.514
Monoisotopic Mass	534.17373
SMILES	COc1cc2ccc1Oc1cc(ccc1OC1OC(C(=O)O)C(O)C(O)C1O)C(O)CC(=O)C(O)CCC2
InChI	InChI=1S/C26H30O12/c1-35-19-9-12-3-2-4-14(27)16(29)11-15(28)13-6-8-18(20(10-13)36-17(19)7-5-12)37-26-23(32)21(30)22(31)24(38-26)25(33)34/h5-10,14-15,21-24,26-28,30-32H,2-4,11H2,1H3,(H,33,34)
InChIKey	WPXJHDXYBFNLHF-UHFFFAOYSA-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)
	6-({8,11-dihydroxy-17-methoxy-10-oxo-2-oxatricyclo[13.2.2.1?,?]icosa-1(17),3,5,7(20),15,18-hexaen-4-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CHEBI:168464) is a glycoside (CHEBI:24400)
	6-({8,11-dihydroxy-17-methoxy-10-oxo-2-oxatricyclo[13.2.2.1?,?]icosa-1(17),3,5,7(20),15,18-hexaen-4-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CHEBI:168464) is a lignan (CHEBI:25036)

IUPAC Name
6-[(8,11-dihydroxy-17-methoxy-10-oxo-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-4-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Manual Xrefs	Databases
HMDB0133433	HMDB