6-(4-{2,3-dihydroxy-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]propanoyl}-5-hydroxy-2-(3-methylbut-2-en-1-yl)phenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CHEBI:168803)

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CHEBI:168803 - 6-(4-{2,3-dihydroxy-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]propanoyl}-5-hydroxy-2-(3-methylbut-2-en-1-yl)phenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

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ChEBI ID	CHEBI:168803
ChEBI Name	6-(4-{2,3-dihydroxy-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]propanoyl}-5-hydroxy-2-(3-methylbut-2-en-1-yl)phenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C31H38O12
Net Charge	0
Average Mass	602.633
Monoisotopic Mass	602.23633
SMILES	CC(C)=CCc1cc(C(O)C(O)C(=O)c2cc(CC=C(C)C)c(OC3OC(C(=O)O)C(O)C(O)C3O)cc2O)ccc1O
InChI	InChI=1S/C31H38O12/c1-14(2)5-7-16-11-18(9-10-20(16)32)23(34)25(36)24(35)19-12-17(8-6-15(3)4)22(13-21(19)33)42-31-28(39)26(37)27(38)29(43-31)30(40)41/h5-6,9-13,23,25-29,31-34,36-39H,7-8H2,1-4H3,(H,40,41)
InChIKey	NOFHWUNNRGWGNU-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-(4-{2,3-dihydroxy-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]propanoyl}-5-hydroxy-2-(3-methylbut-2-en-1-yl)phenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CHEBI:168803) is a flavonoids (CHEBI:72544)
	6-(4-{2,3-dihydroxy-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]propanoyl}-5-hydroxy-2-(3-methylbut-2-en-1-yl)phenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CHEBI:168803) is a glycoside (CHEBI:24400)

IUPAC Name
6-[4-[2,3-dihydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propanoyl]-5-hydroxy-2-(3-methylbut-2-enyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Manual Xrefs	Databases
HMDB0133228	HMDB