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CHEBI:217358 - Orbiocrellin A

ChEBI IDCHEBI:217358
ChEBI NameOrbiocrellin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC25H33NO10
Net Charge0
Average Mass507.536
Monoisotopic Mass507.21045
SMILESCO[C@H]1C(CO)O[C@H](Oc2ccc(-c3cn(O)c(=O)c(C4OC(C)CCC4C)c3O)cc2)C(O)[C@H]1O
InChIInChI=1S/C25H33NO10/c1-12-4-5-13(2)34-22(12)18-19(28)16(10-26(32)24(18)31)14-6-8-15(9-7-14)35-25-21(30)20(29)23(33-3)17(11-27)36-25/h6-10,12-13,17,20-23,25,27-30,32H,4-5,11H2,1-3H3/t12?,13?,17?,20-,21?,22?,23+,25+/m1/s1
InChIKeySPXFRSPAXUABLG-HBUQRDLDSA-N
Species of MetaboliteComponentSourceComments
Orbiocrella (ncbitaxon:1105339) - DOI (10.1016/j.tet.2014.10.029)
ChEBI Ontology
Outgoing Relation(s)
Orbiocrellin A (CHEBI:217358) is a glycoside (CHEBI:24400)
IUPAC Name 
5-[4-[(2R,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxyphenyl]-3-(3,6-dimethyloxan-2-yl)-1,4-dihydroxypyridin-2-one