CHEBI:188062 - XYLOCARPUS A

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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 XYLOCARPUS A
ChEBI ID CHEBI:188062
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C31H38O11
Net Charge 0
Average Mass 586.634
Monoisotopic Mass 586.24141
InChI InChI=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
InChIKey AOUYWWJPLUTFAB-FPBLBJKUSA-N
SMILES O1[C@]23C([C@]4([C@@]1(O)[C@@]([C@H]2OC(=O)C)(C(OC(=O)C)C(C4CC(OC)=O)(C)C)[H])C)CC[C@@]5(C3=CC(O[C@H]5C=6C=COC6)=O)C
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) Found in blood plasma (BTO:0000131). See: MetaboLights Study
ChEBI Ontology
Outgoing 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 Xref Database
21111710 ChemSpider
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