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

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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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
ChEBI ID CHEBI:168464
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C26H30O12
Net Charge 0
Average Mass 534.514
Monoisotopic Mass 534.17373
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
SMILES O1C(OC2=C3OC4=C(OC)C=C(CCCC(O)C(=O)CC(O)C(=C3)C=C2)C=C4)C(O)C(O)C(O)C1C(O)=O
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 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 Xref Database
HMDB0133433 HMDB
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