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CHEBI:63863 - 3'-N-debenzoyltaxol(1+)

ChEBI IDCHEBI:63863
ChEBI Name3'-N-debenzoyltaxol(1+)
Stars
ASCII Name3'-N-debenzoyltaxol(1+)
DefinitionThe organic cation formed by protonation of the amino group in 3'-N-debenzoyltaxol. It is the major microspecies at pH 7.3.
Last Modified28 June 2012
SubmitterAnne Morgat
DownloadsMolfile
FormulaC40H48NO13
Net Charge+1
Average Mass750.818
Monoisotopic Mass750.31202
SMILES[H][C@]12[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H]([NH3+])c4ccccc4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@]12OC(C)=O)C3(C)C
InChIInChI=1S/C40H47NO13/c1-20-25(52-36(48)30(45)29(41)23-13-9-7-10-14-23)18-40(49)34(53-35(47)24-15-11-8-12-16-24)32-38(6,26(44)17-27-39(32,19-50-27)54-22(3)43)33(46)31(51-21(2)42)28(20)37(40,4)5/h7-16,25-27,29-32,34,44-45,49H,17-19,41H2,1-6H3/p+1/t25-,26-,27+,29-,30+,31+,32-,34-,38+,39-,40+/m0/s1
InChIKeyDLACRDONFBNRSP-KWIOUIIFSA-O
ChEBI Ontology
Outgoing Relation(s)
3'-N-debenzoyltaxol(1+) (CHEBI:63863) is a ammonium ion derivative (CHEBI:35274)
3'-N-debenzoyltaxol(1+) (CHEBI:63863) is a organic cation (CHEBI:25697)
3'-N-debenzoyltaxol(1+) (CHEBI:63863) is conjugate acid of 3'-N-debenzoyltaxol (CHEBI:63862)
Incoming Relation(s)
3'-N-debenzoyltaxol (CHEBI:63862) is conjugate base of 3'-N-debenzoyltaxol(1+) (CHEBI:63863)
UniProt Name  Source
3'-N-debenzoyltaxolUniProt