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CHEBI:169010 - Isorientin 4'-O-glucoside 2''-O-p-hydroxybenzoagte

ChEBI IDCHEBI:169010
ChEBI NameIsorientin 4'-O-glucoside 2''-O-p-hydroxybenzoagte
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC34H34O18
Net Charge0
Average Mass730.628
Monoisotopic Mass730.17451
SMILES[H][C@@]1(c2c(O)cc3oc(-c4ccc(O[C@@H]5OC(CO)[C@@H](O)[C@H](O)C5O)c(O)c4)cc(=O)c3c2O)OC(CO)[C@@H](O)[C@H](O)C1OC(=O)c1ccc(O)cc1
InChIInChI=1S/C34H34O18/c35-10-21-26(42)29(45)32(52-33(47)12-1-4-14(37)5-2-12)31(49-21)24-17(40)9-20-23(27(24)43)16(39)8-19(48-20)13-3-6-18(15(38)7-13)50-34-30(46)28(44)25(41)22(11-36)51-34/h1-9,21-22,25-26,28-32,34-38,40-46H,10-11H2/t21?,22?,25-,26-,28+,29+,30?,31+,32?,34-/m1/s1
InChIKeyKTLHNQIKDFYBAF-HPTCFRCWSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
Isorientin 4'-O-glucoside 2''-O-p-hydroxybenzoagte (CHEBI:169010) is a flavonoids (CHEBI:72544)
Isorientin 4'-O-glucoside 2''-O-p-hydroxybenzoagte (CHEBI:169010) is a glycoside (CHEBI:24400)
IUPAC Name 
[(2S,4S,5S)-2-[5,7-dihydroxy-2-[3-hydroxy-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 4-hydroxybenzoate
Manual XrefsDatabases
LMPK12110549LIPID MAPS
24843587ChemSpider