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CHEBI:188279 - HEUDELOTTIN C

ChEBI IDCHEBI:188279
ChEBI NameHEUDELOTTIN C
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC39H54O11
Net Charge0
Average Mass698.850
Monoisotopic Mass698.36661
SMILES[H][C@]12[C@@H](O)[C@H](OC(=O)C(OC(C)=O)C(C)CC)[C@@]3(C)[C@H](c4ccoc4)C[C@@]4([H])O[C@@]34[C@]1(C)[C@H](OC(=O)C(O)C(C)C)C[C@@]1([H])C(C)(C)C(=O)C=C[C@]21C
InChIInChI=1S/C39H54O11/c1-11-20(4)30(47-21(5)40)34(45)49-32-29(43)31-36(8)14-12-25(41)35(6,7)24(36)17-26(48-33(44)28(42)19(2)3)38(31,10)39-27(50-39)16-23(37(32,39)9)22-13-15-46-18-22/h12-15,18-20,23-24,26-32,42-43H,11,16-17H2,1-10H3/t20?,23-,24-,26+,27+,28?,29+,30?,31+,32-,36-,37+,38+,39+/m0/s1
InChIKeyBYWKXGOBXNXUER-CBGLDROUSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) blood plasma (BTO:0000131) MetaboLights (MTBLS2224)
ChEBI Ontology
Outgoing Relation(s)
HEUDELOTTIN C (CHEBI:188279) is a limonoid (CHEBI:39434)
IUPAC Name 
[(1S,2S,4R,6S,7R,8R,9R,10R,11S,16R,18R)-6-(uran-3-yl)-9-hydroxy-18-(2-hydroxy-3-methylbutanoyl)oxy-1,7,11,15,15-pentamethyl-14-oxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadec-12-en-8-yl] 2-acetyloxy-3-methylpentanoate