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

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ChEBI Name 3'-N-debenzoyl-2'-deoxytaxol(1+)
ChEBI ID CHEBI:79186
ChEBI ASCII Name 3'-N-debenzoyl-2'-deoxytaxol(1+)
Definition An 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.).
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Anne Morgat
Supplier Information
Download Molfile XML SDF
Formula C40H48NO12
Net Charge +1
Average Mass 734.80810
Monoisotopic Mass 734.31710
InChI InChI=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
InChIKey YNAFMBLTFSPCAE-ZPROQBANSA-O
SMILES CC(=O)O[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)c3ccccc3)C3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)OC(C)=O)C2(C)C)OC(=O)C[C@@H]([NH3+])c1ccccc1
ChEBI Ontology
Outgoing 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 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
Synonym Source
3'-N-debenzoyl-2'-deoxytaxol UniProt
Manual Xref Database
CPD-12845 MetaCyc
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Last Modified
29 September 2014