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CHEBI:228861 - Deacetyltaxol

ChEBI IDCHEBI:228861
ChEBI NameDeacetyltaxol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC45H49NO13
Net Charge0
Average Mass811.881
Monoisotopic Mass811.32039
SMILES[H][C@]12[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C([C@@H](O)C(=O)[C@]1(C)[C@@H](O)C[C@@]1([H])OC[C@@]21OC(C)=O)C3(C)C
InChIInChI=1S/C45H49NO13/c1-24-29(57-41(54)35(50)33(26-15-9-6-10-16-26)46-39(52)27-17-11-7-12-18-27)22-45(55)38(58-40(53)28-19-13-8-14-20-28)36-43(5,37(51)34(49)32(24)42(45,3)4)30(48)21-31-44(36,23-56-31)59-25(2)47/h6-20,29-31,33-36,38,48-50,55H,21-23H2,1-5H3,(H,46,52)/t29-,30-,31+,33-,34+,35+,36-,38-,43+,44-,45+/m0/s1
InChIKeyTYLVGQKNNUHXIP-MHHARFCSSA-N
Species of MetaboliteComponentSourceComments
Zea mays (ncbitaxon:4577) exometabolome MetaboLights (MTBLS8903)
ChEBI Ontology
Outgoing Relation(s)
Deacetyltaxol (CHEBI:228861) is a taxane diterpenoid (CHEBI:50367)
IUPAC Name 
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
Manual XrefsDatabases
BKRPDBeChem
137262ChemSpider