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CHEBI:176057 - Smyrindioloside

ChEBI IDCHEBI:176057
ChEBI NameSmyrindioloside
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SubmitterMetaboLights
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FormulaC20H24O10
Net Charge0
Average Mass424.402
Monoisotopic Mass424.13695
SMILES[H][C@]1(C(C)(C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Oc2cc3oc(=O)ccc3cc2[C@H]1O
InChIInChI=1S/C20H24O10/c1-20(2,30-19-17(26)16(25)15(24)12(7-21)29-19)18-14(23)9-5-8-3-4-13(22)27-10(8)6-11(9)28-18/h3-6,12,14-19,21,23-26H,7H2,1-2H3/t12-,14-,15-,16+,17-,18+,19+/m1/s1
InChIKeyKLPNFWKZLQAVTH-LDCXIIFCSA-N
ChEBI Ontology
Outgoing Relation(s)
Smyrindioloside (CHEBI:176057) is a psoralens (CHEBI:26369)
IUPAC Name 
(2S,3R)-3-hydroxy-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3-dihydrouro[3,2-g]chromen-7-one
Manual XrefsDatabases
9011371ChemSpider