CHEBI:168451 - 6-{[6,7-dihydroxy-19,19-dimethyl-22-(3-methylbut-2-en-1-yl)-11-(2-methylprop-1-en-1-yl)-13-oxo-2,10,20-trioxapentacyclo[12.8.0.0?,??.0?,?.0??,??]docosa-1(14),3(12),4(9),5,7,15,17,21-octaen-15-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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ChEBI Name 6-{[6,7-dihydroxy-19,19-dimethyl-22-(3-methylbut-2-en-1-yl)-11-(2-methylprop-1-en-1-yl)-13-oxo-2,10,20-trioxapentacyclo[12.8.0.0?,??.0?,?.0??,??]docosa-1(14),3(12),4(9),5,7,15,17,21-octaen-15-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
ChEBI ID CHEBI:168451
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C36H38O13
Net Charge 0
Average Mass 678.687
Monoisotopic Mass 678.23124
InChI InChI=1S/C36H38O13/c1-14(2)7-8-16-29-17(9-10-36(5,6)49-29)31(47-35-28(42)26(40)27(41)33(48-35)34(43)44)24-25(39)23-22(11-15(3)4)45-21-13-20(38)19(37)12-18(21)32(23)46-30(16)24/h7,9-13,22,26-28,33,35,37-38,40-42H,8H2,1-6H3,(H,43,44)
InChIKey PGYZHQBXOJLLRA-UHFFFAOYSA-N
SMILES O1C(OC2=C3C(OC4=C(C3=O)C(OC=5C4=CC(O)=C(O)C5)C=C(C)C)=C(C=6OC(C=CC26)(C)C)CC=C(C)C)C(O)C(O)C(O)C1C(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 6-{[6,7-dihydroxy-19,19-dimethyl-22-(3-methylbut-2-en-1-yl)-11-(2-methylprop-1-en-1-yl)-13-oxo-2,10,20-trioxapentacyclo[12.8.0.0?,??.0?,?.0??,??]docosa-1(14),3(12),4(9),5,7,15,17,21-octaen-15-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CHEBI:168451) is a extended flavonoid (CHEBI:71037)
IUPAC Name
6-[[6,7-dihydroxy-19,19-dimethyl-22-(3-methylbut-2-enyl)-11-(2-methylprop-1-enyl)-13-oxo-2,10,20-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21),17-octaen-15-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Manual Xref Database
HMDB0130485 HMDB
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