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CHEBI:169610 - Citbismine E

ChEBI IDCHEBI:169610
ChEBI NameCitbismine E
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC36H34N2O11
Net Charge0
Average Mass670.671
Monoisotopic Mass670.21626
SMILES[H][C@@]1(c2c(OC)cc3c(c2O)c(=O)c2ccc(O)c(OC)c2n3C)c2c(cc(O)c3c(=O)c4ccc(O)c(OC)c4n(C)c23)O[C@@]1([H])C(C)(C)O
InChIInChI=1S/C36H34N2O11/c1-36(2,45)35-26(24-21(49-35)13-19(41)23-29(24)38(4)28-15(31(23)43)9-11-18(40)34(28)48-7)25-20(46-5)12-16-22(32(25)44)30(42)14-8-10-17(39)33(47-6)27(14)37(16)3/h8-13,26,35,39-41,44-45H,1-7H3/t26-,35+/m0/s1
InChIKeyCWDCMHOLSPPPAS-OSPAZUARSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
Citbismine E (CHEBI:169610) has functional parent acridone (CHEBI:50756)
Citbismine E (CHEBI:169610) is a acridines (CHEBI:22213)
IUPAC Name 
(1S,2R)-1-(1,6-dihydroxy-3,5-dimethoxy-10-methyl-9-oxoacridin-2-yl)-5,9-dihydroxy-2-(2-hydroxypropan-2-yl)-10-methoxy-11-methyl-1,2-dihydrouro[2,3-c]acridin-6-one