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CHEBI:191575 - Aquifoliunine EII

ChEBI IDCHEBI:191575
ChEBI NameAquifoliunine EII
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC34H43NO16
Net Charge0
Average Mass721.709
Monoisotopic Mass721.25818
SMILESCC(=O)OCC12C(OC(C)=O)C(O)C3C(OC(C)=O)C14OC3(C)COC(=O)c1cccnc1C(C)C(C)C(=O)OC(C(O)C2OC(C)=O)C4(C)O
InChIInChI=1S/C34H43NO16/c1-14-15(2)29(42)50-26-24(41)28(49-19(6)39)33(13-45-16(3)36)27(48-18(5)38)23(40)21-25(47-17(4)37)34(33,32(26,8)44)51-31(21,7)12-46-30(43)20-10-9-11-35-22(14)20/h9-11,14-15,21,23-28,40-41,44H,12-13H2,1-8H3
InChIKeySHDBRMQJPSDFRT-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Solanum tuberosum (ncbitaxon:4113) leaf (BTO:0000713) MetaboLights (MTBLS4365)
ChEBI Ontology
Outgoing Relation(s)
Aquifoliunine EII (CHEBI:191575) is a citraconoyl group (CHEBI:23315)
IUPAC Name 
(19,21,24-triacetyloxy-18,22,25-trihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl)methyl acetate
Manual XrefsDatabases
HMDB0032859HMDB
35013509ChemSpider