CHEBI:169289 - Madreselvin B

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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 Madreselvin B
ChEBI ID CHEBI:169289
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information No supplier information found for this compound.
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Formula C36H36O20
Net Charge 0
Average Mass 788.664
Monoisotopic Mass 788.17999
InChI InChI=1S/C36H36O20/c37-15-9-20(42)25-21(10-15)53-33(14-3-5-17(39)19(41)8-14)34(28(25)46)56-36-32(50)30(48)27(45)23(55-36)12-52-35-31(49)29(47)26(44)22(54-35)11-51-24(43)6-2-13-1-4-16(38)18(40)7-13/h1-10,22-23,26-27,29-32,35-42,44-45,47-50H,11-12H2/b6-2+/t22?,23?,26-,27-,29+,30+,31?,32?,35-,36+/m1/s1
InChIKey GJXFXMKPVHRYNV-PCJTWMRYSA-N
SMILES O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)CO[C@@H]5OC([C@@H](O)[C@H](O)C5O)COC(=O)/C=C/C6=CC(O)=C(O)C=C6
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 Madreselvin B (CHEBI:169289) is a flavonoids (CHEBI:72544)
Madreselvin B (CHEBI:169289) is a glycoside (CHEBI:24400)
IUPAC Name
[(3S,4S,6R)-6-[[(3S,4S,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Manual Xrefs Databases
24843609 ChemSpider
LMPK12110574 LIPID MAPS
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