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CHEBI:193551 - 7-Acetylbaccatin III

ChEBI IDCHEBI:193551
ChEBI Name7-Acetylbaccatin III
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC33H40O12
Net Charge0
Average Mass628.671
Monoisotopic Mass628.25198
SMILES[H][C@]12[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](O)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](OC(C)=O)C[C@@]1([H])OC[C@@]21OC(C)=O)C3(C)C
InChIInChI=1S/C33H40O12/c1-16-21(37)14-33(40)28(44-29(39)20-11-9-8-10-12-20)26-31(7,27(38)25(43-18(3)35)24(16)30(33,5)6)22(42-17(2)34)13-23-32(26,15-41-23)45-19(4)36/h8-12,21-23,25-26,28,37,40H,13-15H2,1-7H3/t21-,22-,23+,25+,26-,28-,31+,32-,33+/m0/s1
InChIKeyJYOYPBLJRSNZKR-UVDWMJHKSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) feces (BTO:0000440) MetaboLights (MTBLS5335)
ChEBI Ontology
Outgoing Relation(s)
7-Acetylbaccatin III (CHEBI:193551) is a taxane diterpenoid (CHEBI:50367)
IUPAC Name 
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,9,12-triacetyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
Manual XrefsDatabases
57259673ChemSpider