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CHEBI:168162 - Orientin 7-O-caffeate

ChEBI IDCHEBI:168162
ChEBI NameOrientin 7-O-caffeate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC30H26O14
Net Charge0
Average Mass610.524
Monoisotopic Mass610.13226
SMILES[H][C@@]1(c2c(OC(=O)/C=C/c3ccc(O)c(O)c3)cc(O)c3c(=O)cc(-c4ccc(O)c(O)c4)oc23)OC(CO)[C@@H](O)[C@H](O)C1O
InChIInChI=1S/C30H26O14/c31-11-22-26(39)27(40)28(41)30(44-22)25-21(42-23(38)6-2-12-1-4-14(32)16(34)7-12)10-19(37)24-18(36)9-20(43-29(24)25)13-3-5-15(33)17(35)8-13/h1-10,22,26-28,30-35,37,39-41H,11H2/b6-2+/t22?,26-,27+,28?,30+/m1/s1
InChIKeyJMVHKICEUAILDQ-IXDUOJECSA-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)
Orientin 7-O-caffeate (CHEBI:168162) is a C-glycosyl compound (CHEBI:20857)
Orientin 7-O-caffeate (CHEBI:168162) is a flavonoids (CHEBI:72544)
IUPAC Name 
[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-8-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Manual XrefsDatabases
24843549ChemSpider
LMPK12110511LIPID MAPS