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CHEBI:188062 - XYLOCARPUS A

ChEBI IDCHEBI:188062
ChEBI NameXYLOCARPUS A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC31H38O11
Net Charge0
Average Mass586.634
Monoisotopic Mass586.24141
SMILES[H][C@]12C(OC(C)=O)C(C)(C)C(CC(=O)OC)[C@@]3(C)C4CC[C@]5(C)C(=CC(=O)O[C@H]5c5ccoc5)C4(O[C@@]31O)[C@@H]2OC(C)=O
InChIInChI=1S/C31H38O11/c1-15(32)39-25-23-26(40-16(2)33)30-18(29(6,31(23,36)42-30)19(27(25,3)4)12-21(34)37-7)8-10-28(5)20(30)13-22(35)41-24(28)17-9-11-38-14-17/h9,11,13-14,18-19,23-26,36H,8,10,12H2,1-7H3/t18?,19?,23-,24+,25?,26-,28-,29-,30?,31-/m1/s1
InChIKeyAOUYWWJPLUTFAB-FPBLBJKUSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) blood plasma (BTO:0000131) MetaboLights (MTBLS2224)
ChEBI Ontology
Outgoing Relation(s)
XYLOCARPUS A (CHEBI:188062) is a limonoid (CHEBI:39434)
IUPAC Name 
methyl 2-[(1S,6R,7R,11S,15R,16R,18R)-14,18-diacetyloxy-6-(uran-3-yl)-16-hydroxy-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadec-2-en-12-yl]acetate
Manual XrefsDatabases
21111710ChemSpider