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CHEBI:79186 - 3'-N-debenzoyl-2'-deoxytaxol(1+)

ChEBI IDCHEBI:79186
ChEBI Name3'-N-debenzoyl-2'-deoxytaxol(1+)
Stars
ASCII Name3'-N-debenzoyl-2'-deoxytaxol(1+)
DefinitionAn organic cation obtained by protonation of the amino group of 3'-N-debenzoyl-2'-deoxytaxol. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.).
Last Modified29 September 2014
SubmitterAnne Morgat
DownloadsMolfile
FormulaC40H48NO12
Net Charge+1
Average Mass734.819
Monoisotopic Mass734.31710
SMILESCC(=O)O[C@H]1C(=O)[C@@]2(C)C([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)C[C@@H]([NH3+])c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
InChIInChI=1S/C40H47NO12/c1-21-27(51-30(45)17-26(41)24-13-9-7-10-14-24)19-40(48)35(52-36(47)25-15-11-8-12-16-25)33-38(6,28(44)18-29-39(33,20-49-29)53-23(3)43)34(46)32(50-22(2)42)31(21)37(40,4)5/h7-16,26-29,32-33,35,44,48H,17-20,41H2,1-6H3/p+1/t26-,27+,28+,29-,32-,33?,35+,38-,39+,40-/m1/s1
InChIKeyYNAFMBLTFSPCAE-ZPROQBANSA-O
ChEBI Ontology
Outgoing Relation(s)
3'-N-debenzoyl-2'-deoxytaxol(1+) (CHEBI:79186) is a ammonium ion derivative (CHEBI:35274)
3'-N-debenzoyl-2'-deoxytaxol(1+) (CHEBI:79186) is a organic cation (CHEBI:25697)
3'-N-debenzoyl-2'-deoxytaxol(1+) (CHEBI:79186) is conjugate acid of 3'-N-debenzoyl-2'-deoxytaxol (CHEBI:74030)
Incoming Relation(s)
3'-N-debenzoyl-2'-deoxytaxol (CHEBI:74030) is conjugate base of 3'-N-debenzoyl-2'-deoxytaxol(1+) (CHEBI:79186)
IUPAC Name 
(1R)-3-{[(2α,3ξ,5β,7β,10β,13α)-4,10-diacetoxy-2-(benzoyloxy)-1,7-dihydroxy-9-oxo-5,20-epoxytax-11-en-13-yl]oxy}-3-oxo-1-phenylpropan-1-aminium
UniProt Name  Source
3'-N-debenzoyl-2'-deoxytaxolUniProt
Manual XrefsDatabases
CPD-12845MetaCyc