CHEBI:190854 - 3,4,5-trihydroxy-6-(2-{9-hydroxy-2-oxo-2H,8H,9H-furo[2,3-h]chromen-8-yl}-2-[(3-methylbut-2-enoyl)oxy]propoxy)oxane-2-carboxylic acid

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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ChEBI Name 3,4,5-trihydroxy-6-(2-{9-hydroxy-2-oxo-2H,8H,9H-furo[2,3-h]chromen-8-yl}-2-[(3-methylbut-2-enoyl)oxy]propoxy)oxane-2-carboxylic acid
ChEBI ID CHEBI:190854
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C25H28O13
Net Charge 0
Average Mass 536.486
Monoisotopic Mass 536.15299
InChI InChI=1S/C25H28O13/c1-10(2)8-14(27)38-25(3,9-34-24-19(31)17(29)18(30)21(37-24)23(32)33)22-16(28)15-12(35-22)6-4-11-5-7-13(26)36-20(11)15/h4-8,16-19,21-22,24,28-31H,9H2,1-3H3,(H,32,33)
InChIKey DZQHSBUWZPBQHN-UHFFFAOYSA-N
SMILES O1C(C(OC(=O)C=C(C)C)(COC2OC(C(O)C(O)C2O)C(O)=O)C)C(O)C3=C1C=CC4=C3OC(=O)C=C4
Metabolite of Species Details
Oryza sativa (NCBI:txid4530) Found in root (BTO:0001188). See: MetaboLights Study
ChEBI Ontology
Outgoing 3,4,5-trihydroxy-6-(2-{9-hydroxy-2-oxo-2H,8H,9H-furo[2,3-h]chromen-8-yl}-2-[(3-methylbut-2-enoyl)oxy]propoxy)oxane-2-carboxylic acid (CHEBI:190854) is a furanocoumarin (CHEBI:24128)
IUPAC Name
3,4,5-trihydroxy-6-[2-(9-hydroxy-2-oxo-8,9-dihydrouro[2,3-h]chromen-8-yl)-2-(3-methylbut-2-enoyloxy)propoxy]oxane-2-carboxylic acid
Manual Xref Database
HMDB0128933 HMDB
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