CHEBI:178039 - Peonidin 3-p-hydroxybenzoyl sophoroside-5-glucoside

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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 Peonidin 3-p-hydroxybenzoyl sophoroside-5-glucoside
ChEBI ID CHEBI:178039
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C41H47O23
Net Charge +1
Average Mass 907.803
Monoisotopic Mass 907.25026
InChI InChI=1S/C41H46O23/c1-56-23-8-16(4-7-20(23)46)36-24(11-19-21(58-36)9-18(45)10-22(19)59-39-34(53)31(50)28(47)25(12-42)61-39)60-41-37(64-40-35(54)32(51)29(48)26(13-43)62-40)33(52)30(49)27(63-41)14-57-38(55)15-2-5-17(44)6-3-15/h2-11,25-35,37,39-43,47-54H,12-14H2,1H3,(H2-,44,45,46,55)/p+1/t25-,26-,27-,28-,29-,30-,31+,32+,33+,34-,35-,37-,39-,40+,41+/m1/s1
InChIKey ALNBQNLGTPLWSI-LTUGGBLESA-O
SMILES O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1OC=2C=C3C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)=CC(O)=CC3=[O+]C2C5=CC(OC)=C(O)C=C5)COC(=O)C6=CC=C(O)C=C6)[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)CO
Metabolite of Species Details
Ipomoea batatas (NCBI:txid4120) Found in Root (BTO:0001188). See: MetaboLights Study
ChEBI Ontology
Outgoing Peonidin 3-p-hydroxybenzoyl sophoroside-5-glucoside (CHEBI:178039) is a anthocyanidin glycoside (CHEBI:71583)
IUPAC Name
[(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 4-hydroxybenzoate