CHEBI:228899 - Pinoresinol diglucoside

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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 Pinoresinol diglucoside
ChEBI ID CHEBI:228899
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C32H42O16
Net Charge 0
Average Mass 682.672
Monoisotopic Mass 682.24729
InChI InChI=1S/C32H42O16/c1-41-19-7-13(3-5-17(19)45-31-27(39)25(37)23(35)21(9-33)47-31)29-15-11-44-30(16(15)12-43-29)14-4-6-18(20(8-14)42-2)46-32-28(40)26(38)24(36)22(10-34)48-32/h3-8,15-16,21-40H,9-12H2,1-2H3/t15-,16-,21+,22+,23+,24+,25-,26-,27+,28+,29+,30+,31+,32+/m0/s1
InChIKey ZJSJQWDXAYNLNS-FUPWJLLWSA-N
SMILES O1[C@@H]([C@@]2([C@@]([C@H](OC2)C3=CC(OC)=C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)C=C3)(C1)[H])[H])C5=CC(OC)=C(O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO)C=C5
Metabolite of Species Details
Zea mays (NCBI:txid4577) Found in exometabolome See: MetaboLights Study
ChEBI Ontology
Outgoing Pinoresinol diglucoside (CHEBI:228899) is a glycoside (CHEBI:24400)
Pinoresinol diglucoside (CHEBI:228899) is a lignan (CHEBI:25036)
IUPAC Name
(2S,3R,4S,5S,6R)-2-[4-[(3S,3aR,6S,6aR)-6-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrouro[3,4-c]uran-3-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Manual Xref Database
151834 ChemSpider
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