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CHEBI:228985 - 2alpha-Acetoxy-2'beta-deacetylaustrospicatine

ChEBI IDCHEBI:228985
ChEBI Name2alpha-Acetoxy-2'beta-deacetylaustrospicatine
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC41H55NO13
Net Charge0
Average Mass769.885
Monoisotopic Mass769.36734
SMILES[H][C@@]12C(=C)[C@@H](OC(=O)[C@H](O)C(c3ccccc3)N(C)C)C[C@H](OC(C)=O)[C@@]1(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C1=C(C)[C@@H](OC(C)=O)CC([C@H]2OC(C)=O)C1(C)C
InChIInChI=1S/C41H55NO13/c1-20-29(50-22(3)43)18-28-36(52-24(5)45)33-21(2)30(55-39(49)35(48)34(42(11)12)27-16-14-13-15-17-27)19-31(51-23(4)44)41(33,10)38(54-26(7)47)37(53-25(6)46)32(20)40(28,8)9/h13-17,28-31,33-38,48H,2,18-19H2,1,3-12H3/t28?,29-,30-,31-,33-,34?,35+,36+,37+,38-,41+/m0/s1
InChIKeyQKAXSFGPBDTEAN-SGFOROSVSA-N
Species of MetaboliteComponentSourceComments
Zea mays (ncbitaxon:4577) exometabolome MetaboLights (MTBLS8903)
ChEBI Ontology
Outgoing Relation(s)
2alpha-Acetoxy-2'beta-deacetylaustrospicatine (CHEBI:228985) is a taxane diterpenoid (CHEBI:50367)
IUPAC Name 
[(2R,3R,5S,7S,8S,9R,10R,13S)-2,7,9,10,13-pentaacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R)-3-(dimethylamino)-2-hydroxy-3-phenylpropanoate
Manual XrefsDatabases
4478341ChemSpider