CHEBI:196995 - Kaempferol 4'-methyl 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 4'-methyl ether 3-neohesperidoside
ChEBI ID CHEBI:196995
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C28H32O15
Net Charge 0
Average Mass 608.549
Monoisotopic Mass 608.17412
InChI InChI=1S/C28H32O15/c1-10-18(32)21(35)23(37)27(39-10)43-26-22(36)19(33)16(9-29)41-28(26)42-25-20(34)17-14(31)7-12(30)8-15(17)40-24(25)11-3-5-13(38-2)6-4-11/h3-8,10,16,18-19,21-23,26-33,35-37H,9H2,1-2H3/t10?,16?,18-,19+,21?,22-,23-,26?,27-,28-/m0/s1
InChIKey BZRYTCVZZLOPIO-BPEQWIGQSA-N
SMILES O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(OC)C=C4)CO)[C@@H]5OC([C@H](O)C(O)[C@@H]5O)C
Metabolite of Species Details
Cannabis sativa (NCBI:txid3483) Found in inflorescence (BTO:0000628). of strain Cannabis sativa var. DMG265 See: MetaboLights Study
ChEBI Ontology
Outgoing Kaempferol 4'-methyl ether 3-neohesperidoside (CHEBI:196995) is a flavonoids (CHEBI:72544)
Kaempferol 4'-methyl ether 3-neohesperidoside (CHEBI:196995) 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-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one
Manual Xrefs Databases
24843595 ChemSpider
LMPK12110557 LIPID MAPS
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