CHEBI:176057 - Smyrindioloside

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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 Smyrindioloside
ChEBI ID CHEBI:176057
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C20H24O10
Net Charge 0
Average Mass 424.402
Monoisotopic Mass 424.13695
InChI InChI=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
InChIKey KLPNFWKZLQAVTH-LDCXIIFCSA-N
SMILES O(C([C@]1(OC2=C([C@H]1O)C=C3C(OC(=O)C=C3)=C2)[H])(C)C)[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO
ChEBI Ontology
Outgoing 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 Xref Database
9011371 ChemSpider
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