CHEBI:169653 - 6-{[3,14-dihydroxy-4-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0?,?.0??,??]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

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ChEBI Name 6-{[3,14-dihydroxy-4-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0?,?.0??,??]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
ChEBI ID CHEBI:169653
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C26H26O11
Net Charge 0
Average Mass 514.483
Monoisotopic Mass 514.14751
InChI InChI=1S/C26H26O11/c1-10(2)3-5-13-16(36-26-22(31)20(29)21(30)24(37-26)25(32)33)8-17-18(19(13)28)23-14(9-34-17)12-6-4-11(27)7-15(12)35-23/h3-4,6-8,20-22,24,26-31H,5,9H2,1-2H3,(H,32,33)
InChIKey ZOVXNRDQPZNNEX-UHFFFAOYSA-N
SMILES O1C(OC2=C(C(O)=C3C(OCC4=C3OC5=C4C=CC(O)=C5)=C2)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-{[3,14-dihydroxy-4-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0?,?.0??,??]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CHEBI:169653) is a pterocarpans (CHEBI:26377)
IUPAC Name
6-[[1,9-dihydroxy-2-(3-methylbut-2-enyl)-6H-[1]benzouro[3,2-c]chromen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Manual Xrefs Databases
74886813 ChemSpider
HMDB0134914 HMDB
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