CHEBI:168446 - 3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-{[2-(2-hydroxypropan-2-yl)-7-oxo-2H,3H,7H-furo[3,2-g]chromen-9-yl]oxy}oxan-2-yl)methoxy]oxane-2-carboxylic acid

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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ChEBI Name 3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-{[2-(2-hydroxypropan-2-yl)-7-oxo-2H,3H,7H-furo[3,2-g]chromen-9-yl]oxy}oxan-2-yl)methoxy]oxane-2-carboxylic acid
ChEBI ID CHEBI:168446
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information No supplier information found for this compound.
Download Molfile XML SDF
Formula C26H32O16
Net Charge 0
Average Mass 600.526
Monoisotopic Mass 600.16903
InChI InChI=1S/C26H32O16/c1-26(2,36)11-6-9-5-8-3-4-12(27)40-19(8)22(20(9)39-11)42-25-18(33)14(29)13(28)10(38-25)7-37-24-17(32)15(30)16(31)21(41-24)23(34)35/h3-5,10-11,13-18,21,24-25,28-33,36H,6-7H2,1-2H3,(H,34,35)
InChIKey DUSJKOBFONIQCV-UHFFFAOYSA-N
SMILES O1C(C(O)C(O)C(O)C1OC=2C=3OC(CC3C=C4C2OC(=O)C=C4)C(O)(C)C)COC5OC(C(O)C(O)C5O)C(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 3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-{[2-(2-hydroxypropan-2-yl)-7-oxo-2H,3H,7H-furo[3,2-g]chromen-9-yl]oxy}oxan-2-yl)methoxy]oxane-2-carboxylic acid (CHEBI:168446) is a coumarins (CHEBI:23403)
3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-{[2-(2-hydroxypropan-2-yl)-7-oxo-2H,3H,7H-furo[3,2-g]chromen-9-yl]oxy}oxan-2-yl)methoxy]oxane-2-carboxylic acid (CHEBI:168446) is a glycoside (CHEBI:24400)
IUPAC Name
3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-[[2-(2-hydroxypropan-2-yl)-7-oxo-2,3-dihydrouro[3,2-g]chromen-9-yl]oxy]oxan-2-yl]methoxy]oxane-2-carboxylic acid
Manual Xref Database
HMDB0132930 HMDB
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