CHEBI:188279 - HEUDELOTTIN C

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name HEUDELOTTIN C
ChEBI ID CHEBI:188279
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C39H54O11
Net Charge 0
Average Mass 698.850
Monoisotopic Mass 698.36661
InChI InChI=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
InChIKey BYWKXGOBXNXUER-CBGLDROUSA-N
SMILES O1[C@@]23[C@]4([C@]([C@@H](O)[C@H](OC(=O)C(OC(=O)C)C(CC)C)[C@]2([C@@H](C[C@@]13[H])C=5C=COC5)C)([C@@]6([C@@](C[C@H]4OC(=O)C(O)C(C)C)(C(C(=O)C=C6)(C)C)[H])C)[H])C
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) Found in blood plasma (BTO:0000131). See: MetaboLights Study
ChEBI Ontology
Outgoing 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