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CHEBI:169881 - Pelargonidin 3-rutinoside-7-(6-(p-hydroxybenzoyl)glucoside)

Default Structure
ChEBI IDCHEBI:169881
ChEBI NamePelargonidin 3-rutinoside-7-(6-(p-hydroxybenzoyl)glucoside)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC40H45O21
Net Charge+1
Average Mass861.779
Monoisotopic Mass861.24478
SMILESCC1O[C@@H](OCC2O[C@@H](Oc3cc4c(O)cc(O[C@@H]5OC(COC(=O)c6ccc(O)cc6)[C@@H](O)[C@H](O)C5O)cc4[o+]c3-c3ccc(O)cc3)C(O)[C@@H](O)[C@@H]2O)[C@@H](O)C(O)[C@H]1O
InChIInChI=1S/C40H44O21/c1-15-27(44)30(47)33(50)38(56-15)55-14-26-29(46)32(49)35(52)40(61-26)59-24-12-21-22(43)10-20(11-23(21)58-36(24)16-2-6-18(41)7-3-16)57-39-34(51)31(48)28(45)25(60-39)13-54-37(53)17-4-8-19(42)9-5-17/h2-12,15,25-35,38-40,44-52H,13-14H2,1H3,(H2-,41,42,43,53)/p+1/t15?,25?,26?,27-,28+,29+,30?,31-,32-,33-,34?,35?,38+,39+,40+/m0/s1
InChIKeyITPPMHAGKJUWHT-XAZRYUQHSA-O
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
Pelargonidin 3-rutinoside-7-(6-(p-hydroxybenzoyl)glucoside) (CHEBI:169881) is a anthocyanidin glycoside (CHEBI:71583)
IUPAC Name 
[(3S,4S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromenylium-7-yl]oxyoxan-2-yl]methyl 4-hydroxybenzoate
Manual XrefsDatabases
24842129ChemSpider
LMPK12010082LIPID MAPS