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CHEBI:169364 - Neoacrimarine B

ChEBI IDCHEBI:169364
ChEBI NameNeoacrimarine B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC39H41NO9
Net Charge0
Average Mass667.755
Monoisotopic Mass667.27813
SMILESC=CC(C)(C)c1cc2c(O)c3c(c(C(C)(C)C=C)c2oc1=O)OC(C)(C)CC3c1c(OC)cc(O)c2c(=O)c3ccc(O)c(OC)c3nc12
InChIInChI=1S/C39H41NO9/c1-11-37(3,4)21-15-19-32(44)26-20(17-39(7,8)49-35(26)28(38(5,6)12-2)33(19)48-36(21)45)25-24(46-9)16-23(42)27-30(25)40-29-18(31(27)43)13-14-22(41)34(29)47-10/h11-16,20,41-42,44H,1-2,17H2,3-10H3,(H,40,43)
InChIKeyLOTKMARBSZKWMQ-UHFFFAOYSA-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)
Neoacrimarine B (CHEBI:169364) has functional parent acridone (CHEBI:50756)
Neoacrimarine B (CHEBI:169364) is a acridines (CHEBI:22213)
IUPAC Name 
1,6-dihydroxy-4-[5-hydroxy-2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)-8-oxo-3,4-dihydropyrano[3,2-g]chromen-4-yl]-3,5-dimethoxy-10H-acridin-9-one
Manual XrefsDatabases
35014939ChemSpider
HMDB0040385HMDB