CHEBI:168769 - Acacetin 7-rhamnosyl-(1->2)-glucosyl-(1->2)-glucosyl-(1->2)-glucoside

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ChEBI Name Acacetin 7-rhamnosyl-(1->2)-glucosyl-(1->2)-glucosyl-(1->2)-glucoside
ChEBI ID CHEBI:168769
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C40H52O24
Net Charge 0
Average Mass 916.832
Monoisotopic Mass 916.28485
InChI InChI=1S/C40H52O24/c1-13-25(46)29(50)33(54)37(56-13)62-35-31(52)27(48)22(11-42)60-39(35)64-36-32(53)28(49)23(12-43)61-40(36)63-34-30(51)26(47)21(10-41)59-38(34)57-16-7-17(44)24-18(45)9-19(58-20(24)8-16)14-3-5-15(55-2)6-4-14/h3-9,13,21-23,25-44,46-54H,10-12H2,1-2H3/t13?,21?,22?,23?,25-,26+,27+,28+,29?,30-,31-,32-,33-,34?,35?,36?,37-,38+,39-,40-/m0/s1
InChIKey JFQDZPMGDSMNAS-GLRWZRNBSA-N
SMILES O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2[C@@H](O)[C@H](O)C(O[C@H]2OC=3C=C4OC(=CC(=O)C4=C(O)C3)C5=CC=C(OC)C=C5)CO)CO)[C@@H]6OC([C@@H](O)[C@H](O)C6O[C@@H]7OC([C@H](O)C(O)[C@@H]7O)C)CO
Metabolite of Species Details
Malus domestica (NCBI:txid3750) Found in exocarp (BTO:0000733). of strain Malus x domestica Borkh. cv. Ruixue See: MetaboLights Study
ChEBI Ontology
Outgoing Acacetin 7-rhamnosyl-(1->2)-glucosyl-(1->2)-glucosyl-(1->2)-glucoside (CHEBI:168769) is a flavonoids (CHEBI:72544)
Acacetin 7-rhamnosyl-(1->2)-glucosyl-(1->2)-glucosyl-(1->2)-glucoside (CHEBI:168769) is a glycoside (CHEBI:24400)
IUPAC Name
7-[(2S,4S,5S)-3-[(2S,4S,5S)-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-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)chromen-4-one
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