CHEBI:169022 - 3-(3-Methylbutyl)tricetin 5-neohesperidoside

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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 3-(3-Methylbutyl)tricetin 5-neohesperidoside
ChEBI ID CHEBI:169022
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C32H40O16
Net Charge 0
Average Mass 680.656
Monoisotopic Mass 680.23164
InChI InChI=1S/C32H40O16/c1-11(2)4-5-15-23(38)21-18(45-29(15)13-6-16(35)24(39)17(36)7-13)8-14(34)9-19(21)46-32-30(27(42)25(40)20(10-33)47-32)48-31-28(43)26(41)22(37)12(3)44-31/h6-9,11-12,20,22,25-28,30-37,39-43H,4-5,10H2,1-3H3/t12?,20?,22-,25+,26-,27-,28?,30?,31-,32+/m0/s1
InChIKey ZNGICWZSXCCSHV-AZWAJALJSA-N
SMILES O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC=2C3=C(OC(=C(C3=O)CCC(C)C)C4=CC(O)=C(O)C(O)=C4)C=C(O)C2)CO)[C@@H]5OC([C@H](O)[C@H](O)C5O)C
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 3-(3-Methylbutyl)tricetin 5-neohesperidoside (CHEBI:169022) is a flavonoids (CHEBI:72544)
3-(3-Methylbutyl)tricetin 5-neohesperidoside (CHEBI:169022) is a glycoside (CHEBI:24400)
IUPAC Name
5-[(2S,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-7-hydroxy-3-(3-methylbutyl)-2-(3,4,5-trihydroxyphenyl)chromen-4-one
Manual Xrefs Databases
24843854 ChemSpider
LMPK12110838 LIPID MAPS
View more database links