CHEBI:197554 - 3-methyl xanthopurpurin 6-O-methyl ether 8-O-beta-D-gentiobioside

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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 3-methyl xanthopurpurin 6-O-methyl ether 8-O-beta-D-gentiobioside
ChEBI ID CHEBI:197554
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C28H32O14
Net Charge 0
Average Mass 592.550
Monoisotopic Mass 592.17921
InChI InChI=1S/C28H32O14/c1-10-3-4-12-13(5-10)19(30)14-6-11(38-2)7-15(18(14)20(12)31)40-28-26(37)24(35)22(33)17(42-28)9-39-27-25(36)23(34)21(32)16(8-29)41-27/h3-7,16-17,21-29,32-37H,8-9H2,1-2H3/t16-,17-,21-,22-,23+,24+,25-,26-,27-,28-/m1/s1
InChIKey BYQBIXFFVFHQMA-ULFSRCLISA-N
SMILES O=C1C2=C(O[C@@H]3O[C@@H]([C@@H](O)[C@@H]([C@H]3O)O)CO[C@@H]4O[C@@H]([C@@H](O)[C@@H]([C@H]4O)O)CO)C=C(OC)C=C2C(=O)C5=C1C=CC(=C5)C
Metabolite of Species Details
Cortinarius persplendidus (NCBI:txid742022) See: DOI
ChEBI Ontology
Outgoing 3-methyl xanthopurpurin 6-O-methyl ether 8-O-beta-D-gentiobioside (CHEBI:197554) is a anthraquinone (CHEBI:22580)
IUPAC Name
3-methoxy-6-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione
Manual Xref Database
78439977 ChemSpider
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