CHEBI:217358 - Orbiocrellin A

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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 Orbiocrellin A
ChEBI ID CHEBI:217358
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C25H33NO10
Net Charge 0
Average Mass 507.536
Monoisotopic Mass 507.21045
InChI InChI=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
InChIKey SPXFRSPAXUABLG-HBUQRDLDSA-N
SMILES O=C1N(O)C=C(C2=CC=C(O[C@H]3OC([C@H](OC)[C@@H](C3O)O)CO)C=C2)C(=C1C4OC(CCC4C)C)O
Metabolite of Species Details
Orbiocrella (NCBI:txid1105339) See: DOI
ChEBI Ontology
Outgoing 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