CHEBI:181373 - 4-[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one

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ChEBI Name 4-[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
ChEBI ID CHEBI:181373
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C28H32O13
Net Charge 0
Average Mass 576.551
Monoisotopic Mass 576.18429
InChI InChI=1S/C28H32O13/c1-34-15-5-11(6-16(35-2)25(15)36-3)19-13-7-17-26(39-10-38-17)24(14(13)4-12-9-37-27(33)20(12)19)41-28-23(32)22(31)21(30)18(8-29)40-28/h5-7,12,18-23,28-32H,4,8-10H2,1-3H3
InChIKey PAIASCMUTMHGHU-UHFFFAOYSA-N
SMILES O1CC2C(C(C=3C(C2)=C(OC4OC(C(O)C(O)C4O)CO)C=5OCOC5C3)C6=CC(OC)=C(OC)C(OC)=C6)C1=O
ChEBI Ontology
Outgoing 4-[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one (CHEBI:181373) is a glycoside (CHEBI:24400)
4-[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one (CHEBI:181373) is a lignan (CHEBI:25036)
IUPAC Name
4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzouro[6,5-][1,3]benzodioxol-8-one
Manual Xref Database
2274 ChemSpider
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