CHEBI:192461 - toosendanin

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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 toosendanin
ChEBI ID CHEBI:192461
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C30H38O11
Net Charge 0
Average Mass 574.623
Monoisotopic Mass 574.24141
InChI InChI=1S/C30H38O11/c1-13(31)39-20-10-19(34)29-12-38-25(36)26(20,3)17(29)9-18(33)28(5)23(29)22(35)24(40-14(2)32)27(4)16(15-6-7-37-11-15)8-21-30(27,28)41-21/h6-7,11,16-21,23-25,33-34,36H,8-10,12H2,1-5H3/t16-,17-,18+,19-,20+,21+,23-,24-,25+,26+,27+,28+,29+,30+/m0/s1
InChIKey NAHTXVIXCMUDLF-RFNFAWMESA-N
SMILES O1[C@@]23[C@]4([C@@]([C@]56[C@@](C[C@H]4O)([C@]([C@H](OC(=O)C)C[C@@H]5O)([C@@H](OC6)O)C)[H])(C(=O)[C@H](OC(=O)C)[C@]2([C@@H](C[C@@]13[H])C=7C=COC7)C)[H])C
Metabolite of Species Details
Pinus radiata (NCBI:txid3347) Found in leaf (BTO:0000713). See: MetaboLights Study
ChEBI Ontology
Outgoing toosendanin (CHEBI:192461) is a limonoid (CHEBI:39434)
IUPAC Name
[(1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15R,16R,19S,21R)-4-acetyloxy-6-(uran-3-yl)-12,16,19-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-21-yl] acetate
Manual Xref Database
24534091 ChemSpider
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