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CHEBI:228957 - 1beta-Acetoxy-baccatin I

ChEBI IDCHEBI:228957
ChEBI Name1beta-Acetoxy-baccatin I
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC32H44O14
Net Charge0
Average Mass652.690
Monoisotopic Mass652.27311
SMILES[H][C@]12[C@H](OC(C)=O)[C@]3(OC(C)=O)C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]1(C)[C@@H](OC(C)=O)C[C@H](O)[C@@]21CO1)C3(C)C
InChIInChI=1S/C32H44O14/c1-14-21(41-15(2)33)12-32(46-20(7)38)28(45-19(6)37)26-30(10,23(42-16(3)34)11-22(39)31(26)13-40-31)27(44-18(5)36)25(43-17(4)35)24(14)29(32,8)9/h21-23,25-28,39H,11-13H2,1-10H3/t21-,22-,23-,25+,26-,27-,28-,30+,31-,32+/m0/s1
InChIKeyYUGIEMWECOIFRK-ZKBWLWPRSA-N
Species of MetaboliteComponentSourceComments
Zea mays (ncbitaxon:4577) exometabolome MetaboLights (MTBLS8903)
ChEBI Ontology
Outgoing Relation(s)
1beta-Acetoxy-baccatin I (CHEBI:228957) is a taxane diterpenoid (CHEBI:50367)
IUPAC Name 
[(1'S,2S,2'S,3'R,5'S,7'S,8'S,9'R,10'R,13'S)-1',2',9',10',13'-pentaacetyloxy-5'-hydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-7'-yl] acetate
Manual XrefsDatabases
4477915ChemSpider