CHEBI:191595 - Cyanidin 3-(malonylsophoroside) 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 Cyanidin 3-(malonylsophoroside) 5-glucoside
ChEBI ID CHEBI:191595
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C36H43O24
Net Charge +1
Average Mass 859.715
Monoisotopic Mass 859.21388
InChI InChI=1S/C36H42O24/c37-8-19-24(45)27(48)30(51)34(57-19)55-17-5-12(39)4-16-13(17)6-18(32(54-16)11-1-2-14(40)15(41)3-11)56-36-33(60-35-31(52)28(49)25(46)20(9-38)58-35)29(50)26(47)21(59-36)10-53-23(44)7-22(42)43/h1-6,19-21,24-31,33-38,45-52H,7-10H2,(H3-,39,40,41,42,43)/p+1/t19-,20-,21-,24-,25-,26-,27+,28+,29+,30-,31-,33-,34-,35+,36-/m1/s1
InChIKey ASCBTZBIOSPIRQ-DTYOCLMRSA-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(O)=C(O)C=C5)COC(=O)CC(O)=O)[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO
Metabolite of Species Details
Ulmus parvifolia (NCBI:txid63058) Found in seed (BTO:0001226). See: MetaboLights Study
Ulmus parvifolia (NCBI:txid63058) Found in bark (BTO:0001301). See: MetaboLights Study
ChEBI Ontology
Outgoing Cyanidin 3-(malonylsophoroside) 5-glucoside (CHEBI:191595) is a anthocyanidin glycoside (CHEBI:71583)
IUPAC Name
3-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid
Manual Xrefs Databases
30777222 ChemSpider
HMDB0037981 HMDB
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