CHEBI:182981 - Polygonatiin

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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 Polygonatiin
ChEBI ID CHEBI:182981
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C33H40O20
Net Charge 0
Average Mass 756.663
Monoisotopic Mass 756.21129
InChI InChI=1S/C33H40O20/c34-7-16-22(42)25(45)30(52-33-31(26(46)23(43)18(9-36)51-33)53-32-27(47)24(44)21(41)17(8-35)50-32)29(49-16)20-13(39)5-12(38)19-14(40)6-15(48-28(19)20)10-1-3-11(37)4-2-10/h1-6,16-18,21-27,29-39,41-47H,7-9H2/t16?,17?,18?,21-,22-,23-,24+,25+,26+,27?,29+,30?,31?,32+,33+/m1/s1
InChIKey CRMYONWTUPGSBF-FIJVPUKASA-N
SMILES O(C1[C@@H](O)[C@H](O)C(O[C@]1(C=2C=3OC(=CC(=O)C3C(O)=CC2O)C4=CC=C(O)C=C4)[H])CO)[C@@H]5OC([C@@H](O)[C@H](O)C5O[C@@H]6OC([C@@H](O)[C@H](O)C6O)CO)CO
Metabolite of Species Details
Cucumis melo (NCBI:txid3656) Found in seed (BTO:0001226). See: MetaboLights Study
ChEBI Ontology
Outgoing Polygonatiin (CHEBI:182981) is a C-glycosyl compound (CHEBI:20857)
Polygonatiin (CHEBI:182981) is a flavonoids (CHEBI:72544)
IUPAC Name
8-[(2S,4S,5S)-3-[(2S,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
Manual Xrefs Databases
24843308 ChemSpider
LMPK12110254 LIPID MAPS
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