CHEBI:168553 - (R)-Isobyakangelicin 3'-glucoside

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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 (R)-Isobyakangelicin 3'-glucoside
ChEBI ID CHEBI:168553
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C23H28O12
Net Charge 0
Average Mass 496.465
Monoisotopic Mass 496.15808
InChI InChI=1S/C23H28O12/c1-23(2,35-22-17(29)16(28)15(27)12(8-24)33-22)13(25)9-32-18-10-4-5-14(26)34-20(10)21(30-3)19-11(18)6-7-31-19/h4-7,12-13,15-17,22,24-25,27-29H,8-9H2,1-3H3
InChIKey IDHOCZIKYQXYFE-UHFFFAOYSA-N
SMILES O1C(OC(C(O)COC2=C3C(OC=C3)=C(OC)C=4OC(=O)C=CC24)(C)C)C(O)C(O)C(O)C1CO
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 (R)-Isobyakangelicin 3'-glucoside (CHEBI:168553) is a psoralens (CHEBI:26369)
IUPAC Name
4-[2-hydroxy-3-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy]-9-methoxyuro[3,2-g]chromen-7-one
Manual Xref Database
HMDB0039026 HMDB
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