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CHEBI:229036 - 7-O-Acetyltaxine A

ChEBI IDCHEBI:229036
ChEBI Name7-O-Acetyltaxine A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC37H49NO11
Net Charge0
Average Mass683.795
Monoisotopic Mass683.33056
SMILES[H][C@]12C[C@H](OC(C)=O)C(C)=C([C@@H](O)C(=O)[C@@]3(C)C/C(=C\[C@@H]1OC(C)=O)[C@@H](OC(=O)[C@H](O)[C@H](c1ccccc1)N(C)C)C[C@@H]3OC(C)=O)C2(C)C
InChIInChI=1S/C37H49NO11/c1-19-26(46-20(2)39)16-25-28(47-21(3)40)15-24-18-37(7,34(44)32(42)30(19)36(25,5)6)29(48-22(4)41)17-27(24)49-35(45)33(43)31(38(8)9)23-13-11-10-12-14-23/h10-15,25-29,31-33,42-43H,16-18H2,1-9H3/b24-15+/t25-,26-,27-,28-,29-,31-,32+,33+,37-/m0/s1
InChIKeyBAMOWEPNOWRITR-CHPRBJBJSA-N
Species of MetaboliteComponentSourceComments
Zea mays (ncbitaxon:4577) exometabolome MetaboLights (MTBLS8903)
ChEBI Ontology
Outgoing Relation(s)
7-O-Acetyltaxine A (CHEBI:229036) is a taxane diterpenoid (CHEBI:50367)
IUPAC Name 
[(1R,2S,3E,5S,7S,8S,10R,13S)-2,7,13-triacetyloxy-10-hydroxy-8,12,15,15-tetramethyl-9-oxo-5-tricyclo[9.3.1.14,8]hexadeca-3,11-dienyl] (2R,3S)-3-(dimethylamino)-2-hydroxy-3-phenylpropanoate
Manual XrefsDatabases
4475258ChemSpider