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CHEBI:193937 - 6a, 3'-p-Dihydroxypaclitaxel

ChEBI IDCHEBI:193937
ChEBI Name6a, 3'-p-Dihydroxypaclitaxel
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC45H47NO18
Net Charge0
Average Mass889.860
Monoisotopic Mass889.27931
SMILESCC(=O)OC1C(=O)C2(C)C(O)C(O)C3OCC3(OC(C)=O)C2C(OC(=O)c2ccccc2)C2(O)CC(OC(=O)C(O)C(NC(=O)c3ccccc3)c3ccc(O)cc3)C(C)=C1C2(O)O
InChIInChI=1S/C45H47NO18/c1-21-28(62-41(56)31(50)30(24-15-17-27(49)18-16-24)46-39(54)25-11-7-5-8-12-25)19-44(57)38(63-40(55)26-13-9-6-10-14-26)34-42(4,36(53)33(61-22(2)47)29(21)45(44,58)59)35(52)32(51)37-43(34,20-60-37)64-23(3)48/h5-18,28,30-35,37-38,49-52,57-59H,19-20H2,1-4H3,(H,46,54)
InChIKeyVCMRTKHRFJRAJE-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
synthetic microbial community (ncbitaxon:3229850) Whole Organism (NCIT:C13413) MetaboLights (MTBLS3129)
ChEBI Ontology
Outgoing Relation(s)
6a, 3'-p-Dihydroxypaclitaxel (CHEBI:193937) has functional parent tetracarboxylic acid (CHEBI:35742)
6a, 3'-p-Dihydroxypaclitaxel (CHEBI:193937) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
[4,12-diacetyloxy-15-[3-benzamido-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]oxy-1,8,9,17,17-pentahydroxy-10,14-dimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
Manual XrefsDatabases
HMDB0060795HMDB
35031790ChemSpider