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CHEBI:213911 - 8-O-beta-D-gentiobioside of xanthorin 1-O-methyl ether

ChEBI IDCHEBI:213911
ChEBI Name8-O-beta-D-gentiobioside of xanthorin 1-O-methyl ether
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H34O16
Net Charge0
Average Mass638.575
Monoisotopic Mass638.18469
SMILESCOc1cc(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(c1O)C(=O)c1cc(C)cc(OC)c1C2=O
InChIInChI=1S/C29H34O16/c1-9-4-10-16(11(5-9)40-2)23(35)17-12(6-13(41-3)20(32)18(17)19(10)31)43-29-27(39)25(37)22(34)15(45-29)8-42-28-26(38)24(36)21(33)14(7-30)44-28/h4-6,14-15,21-22,24-30,32-34,36-39H,7-8H2,1-3H3/t14-,15-,21-,22-,24+,25+,26-,27-,28-,29-/m1/s1
InChIKeyOFCAQTJEYSFBJR-PIEUONJDSA-N
Species of MetaboliteComponentSourceComments
Dermocybe (ncbitaxon:47341) - DOI (10.1021/np990075k)
ChEBI Ontology
Outgoing Relation(s)
8-O-beta-D-gentiobioside of xanthorin 1-O-methyl ether (CHEBI:213911) is a anthraquinone (CHEBI:22580)
IUPAC Name 
1-hydroxy-2,5-dimethoxy-7-methyl-4-[(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
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8874643ChemSpider