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CHEBI:228946 - 12,13-Epoxy-22S,25S,5alpha-Veratramine 3beta,17,24alpha-triol-6-one-N,O(3)-diacetate

ChEBI IDCHEBI:228946
ChEBI Name12,13-Epoxy-22S,25S,5alpha-Veratramine 3beta,17,24alpha-triol-6-one-N,O(3)-diacetate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC31H47NO8
Net Charge0
Average Mass561.716
Monoisotopic Mass561.33017
SMILES[H][C@]12CC34OC3(C)C(O)(C(C)C3C(O)CC(C)CN3OC(C)=O)CC[C@@]4([H])[C@]1([H])CC(=O)[C@@]1([H])C[C@@H](OC(C)=O)CC[C@]21C
InChIInChI=1S/C31H47NO8/c1-16-11-26(36)27(32(15-16)39-19(4)34)17(2)30(37)10-8-22-21-13-25(35)23-12-20(38-18(3)33)7-9-28(23,5)24(21)14-31(22)29(30,6)40-31/h16-17,20-24,26-27,36-37H,7-15H2,1-6H3/t16?,17?,20-,21-,22-,23+,24-,26?,27?,28-,29?,30?,31?/m0/s1
InChIKeyWSBLKTWAVVMPIG-QTDQAVSVSA-N
Species of MetaboliteComponentSourceComments
Zea mays (ncbitaxon:4577) exometabolome MetaboLights (MTBLS8903)
ChEBI Ontology
Outgoing Relation(s)
12,13-Epoxy-22S,25S,5alpha-Veratramine 3beta,17,24alpha-triol-6-one-N,O(3)-diacetate (CHEBI:228946) is a oxacycle (CHEBI:38104)
IUPAC Name 
[(1R,2S,10S,11R,14S,16S)-5-[1-(1-acetyloxy-3-hydroxy-5-methylpiperidin-2-yl)ethyl]-5-hydroxy-6,11-dimethyl-17-oxo-7-oxapentacyclo[8.8.0.02,8.06,8.011,16]octadecan-14-yl] acetate
Manual XrefsDatabases
4476065ChemSpider