CHEBI:168801 - Lyoniresinol 9'-sulfate

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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 Lyoniresinol 9'-sulfate
ChEBI ID CHEBI:168801
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C22H28O11S
Net Charge 0
Average Mass 500.520
Monoisotopic Mass 500.13523
InChI InChI=1S/C22H28O11S/c1-29-15-7-12(8-16(30-2)20(15)24)18-14(10-33-34(26,27)28)13(9-23)5-11-6-17(31-3)21(25)22(32-4)19(11)18/h6-8,13-14,18,23-25H,5,9-10H2,1-4H3,(H,26,27,28)
InChIKey RRBNWWDPKOJFOA-UHFFFAOYSA-N
SMILES S(OCC1C(CC=2C(C1C3=CC(OC)=C(O)C(OC)=C3)=C(OC)C(O)=C(OC)C2)CO)(O)(=O)=O
Metabolite of Species Details
Malus domestica (NCBI:txid3750) Found in exocarp (BTO:0000733). of strain Malus x domestica Borkh. cv. Ruixue See: MetaboLights Study
ChEBI Ontology
Outgoing Lyoniresinol 9'-sulfate (CHEBI:168801) is a lignan (CHEBI:25036)
IUPAC Name
[7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl hydrogen sulate
Manual Xrefs Databases
35014899 ChemSpider
HMDB0039926 HMDB
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