CHEBI:169198 - Acetylmalonylawobanin

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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 Acetylmalonylawobanin
ChEBI ID CHEBI:169198
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C41H41O23
Net Charge +1
Average Mass 901.755
Monoisotopic Mass 901.20331
InChI InChI=1S/C41H40O23/c1-16(42)59-39-28(15-58-31(50)13-29(47)48)64-41(37(56)35(39)54)61-25-11-20(44)10-24-21(25)12-26(38(60-24)18-8-22(45)32(51)23(46)9-18)62-40-36(55)34(53)33(52)27(63-40)14-57-30(49)7-4-17-2-5-19(43)6-3-17/h2-12,27-28,33-37,39-41,52-56H,13-15H2,1H3,(H5-,43,44,45,46,47,48,49,51)/p+1/t27-,28?,33-,34?,35-,36?,37?,39-,40-,41-/m1/s1
InChIKey DBWMGCIKSXJMRD-USZYXHOTSA-O
SMILES O1C([C@@H](OC(=O)C)[C@H](O)C(O)[C@@H]1OC=2C3=CC(O[C@@H]4O[C@@H]([C@@H](O)C(O)C4O)COC(=O)/C=C/C5=CC=C(O)C=C5)=C([O+]=C3C=C(O)C2)C6=CC(O)=C(O)C(O)=C6)COC(=O)CC(O)=O
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 Acetylmalonylawobanin (CHEBI:169198) is a anthocyanidin glycoside (CHEBI:71583)
IUPAC Name
3-[[(3S,4R,6S)-3-acetyloxy-4,5-dihydroxy-6-[7-hydroxy-3-[(2S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-5-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid
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