CHEBI:185416 - Kaempferol 7,4'-dimethyl ether 3-neohesperidoside

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Kaempferol 7,4'-dimethyl ether 3-neohesperidoside
ChEBI ID CHEBI:185416
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C29H34O15
Net Charge 0
Average Mass 622.576
Monoisotopic Mass 622.18977
InChI InChI=1S/C29H34O15/c1-11-19(32)22(35)24(37)28(40-11)44-27-23(36)20(33)17(10-30)42-29(27)43-26-21(34)18-15(31)8-14(39-3)9-16(18)41-25(26)12-4-6-13(38-2)7-5-12/h4-9,11,17,19-20,22-24,27-33,35-37H,10H2,1-3H3/t11?,17?,19-,20+,22?,23-,24-,27?,28-,29-/m0/s1
InChIKey JIKPQXBHZBMAEG-NDOMXZFKSA-N
SMILES O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(OC)C3)C4=CC=C(OC)C=C4)CO)[C@@H]5OC([C@H](O)C(O)[C@@H]5O)C
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). of strain C57BL/6 Mouse [NCIT:C14424] See: MetaboLights Study
ChEBI Ontology
Outgoing Kaempferol 7,4'-dimethyl ether 3-neohesperidoside (CHEBI:185416) is a flavonoids (CHEBI:72544)
Kaempferol 7,4'-dimethyl ether 3-neohesperidoside (CHEBI:185416) is a glycoside (CHEBI:24400)
IUPAC Name
3-[(2S,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)chromen-4-one
Manual Xrefs Databases
24845264 ChemSpider
LMPK12112593 LIPID MAPS
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