EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:169525 - Kaempferol 3-neohesperidoside-7-(2''-p-coumarylglucoside)

ChEBI IDCHEBI:169525
ChEBI NameKaempferol 3-neohesperidoside-7-(2''-p-coumarylglucoside)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC42H46O22
Net Charge0
Average Mass902.808
Monoisotopic Mass902.24807
SMILESCC1O[C@@H](OC2C(O)[C@H](O)[C@@H](CO)O[C@H]2Oc2c(-c3ccc(O)cc3)oc3cc(O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4OC(=O)/C=C/c4ccc(O)cc4)cc(O)c3c2=O)C(O)[C@H](O)[C@@H]1O
InChIInChI=1S/C42H46O22/c1-16-28(49)32(53)35(56)40(57-16)64-39-34(55)30(51)25(15-44)61-42(39)63-37-31(52)27-22(47)12-21(13-23(27)59-36(37)18-5-9-20(46)10-6-18)58-41-38(33(54)29(50)24(14-43)60-41)62-26(48)11-4-17-2-7-19(45)8-3-17/h2-13,16,24-25,28-30,32-35,38-47,49-51,53-56H,14-15H2,1H3/b11-4+/t16?,24?,25-,28-,29+,30-,32-,33+,34?,35?,38?,39?,40+,41-,42+/m1/s1
InChIKeyUDSPVVBVMAWQTL-DXRUSLFBSA-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)
Kaempferol 3-neohesperidoside-7-(2''-p-coumarylglucoside) (CHEBI:169525) is a flavonoids (CHEBI:72544)
Kaempferol 3-neohesperidoside-7-(2''-p-coumarylglucoside) (CHEBI:169525) is a glycoside (CHEBI:24400)
IUPAC Name 
[(2S,4S,5R)-2-[3-[(2S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4R,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
Manual XrefsDatabases
24844566ChemSpider
LMPK12111822LIPID MAPS