CHEBI:197161 - Cassiaside B

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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 Cassiaside B
ChEBI ID CHEBI:197161
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C26H30O14
Net Charge 0
Average Mass 566.512
Monoisotopic Mass 566.16356
InChI InChI=1S/C26H30O14/c1-10-3-13(28)18-14(38-10)5-11-4-12(35-2)6-15(17(11)20(18)30)39-24-22(32)21(31)19(29)16(40-24)7-36-25-23(33)26(34,8-27)9-37-25/h3-6,16,19,21-25,27,29-34H,7-9H2,1-2H3/t16-,19-,21+,22-,23+,24-,25-,26-/m1/s1
InChIKey NIVCJAYDAMQSJO-PAMAHNMISA-N
SMILES O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C3C(=CC(OC)=C2)C=C4OC(=CC(=O)C4=C3O)C)CO[C@@H]5OC[C@@](O)([C@H]5O)CO
Metabolite of Species Details
Cannabis sativa (NCBI:txid3483) Found in inflorescence (BTO:0000628). of strain Cannabis sativa var. DMG265 See: MetaboLights Study
ChEBI Ontology
Outgoing Cassiaside B (CHEBI:197161) is a benzochromenone (CHEBI:64986)
Cassiaside B (CHEBI:197161) is a glycoside (CHEBI:24400)
IUPAC Name
6-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-8-methoxy-2-methylbenzo[g]chromen-4-one
Manual Xref Database
103884341 ChemSpider
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