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CHEBI:44329 - neocarzinostatin-glutathione chromophore

ChEBI IDCHEBI:44329
ChEBI Nameneocarzinostatin-glutathione chromophore
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Last Modified20 September 2012
DownloadsMolfile
FormulaC45H52N4O18S
Net Charge0
Average Mass968.988
Monoisotopic Mass968.29973
SMILES[H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H])C([H])([H])S[C@@]1([H])c2c([H])c3c(c([H])c2[C@@]([H])(O[C@@]2([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])N([H])C([H])([H])[H])[C@]1([H])OC(=O)c1c(O[H])c([H])c([H])c2c(C([H])([H])[H])c([H])c(OC([H])([H])[H])c([H])c12)C([H])=C([H])[C@]3(O[H])[C@]1([H])OC(=O)OC1([H])[H]
InChIInChI=1S/C45H52N4O18S/c1-18-11-21(62-4)13-23-22(18)5-7-29(50)33(23)42(59)66-38-37(67-43-34(47-3)36(55)35(54)19(2)64-43)24-12-20-9-10-45(61,30-16-63-44(60)65-30)26(20)14-25(24)39(38)68-17-28(40(56)48-15-32(52)53)49-31(51)8-6-27(46)41(57)58/h5,7,9-14,19,27-28,30,34-39,43,47,50,54-55,61H,6,8,15-17,46H2,1-4H3,(H,48,56)(H,49,51)(H,52,53)(H,57,58)/t19-,27-,28+,30-,34-,35+,36-,37-,38+,39+,43-,45-/m1/s1
InChIKeyHZICOJKOTQKXNL-RKDHACFISA-N
ChEBI Ontology
Outgoing Relation(s)
neocarzinostatin-glutathione chromophore (CHEBI:44329) is a D-galactosaminide (CHEBI:20954)
neocarzinostatin-glutathione chromophore (CHEBI:44329) is a cyclic carbonate ester (CHEBI:46838)
neocarzinostatin-glutathione chromophore (CHEBI:44329) is a dioxolane (CHEBI:39430)
neocarzinostatin-glutathione chromophore (CHEBI:44329) is a glutathione conjugate (CHEBI:24335)
neocarzinostatin-glutathione chromophore (CHEBI:44329) is a monosaccharide derivative (CHEBI:63367)
neocarzinostatin-glutathione chromophore (CHEBI:44329) is a naphthoate ester (CHEBI:46831)
IUPAC Name 
D-γ-glutamyl-S-{(1S,2S,3R,7R)-3-{[2,6-dideoxy-2-(methylamino)-α-D-galactopyranosyl]oxy}-7-hydroxy-2-{[(2-hydroxy-7-methoxy-5-methylnaphthalen-1-yl)carbonyl]oxy}-7-[(4R)-2-oxo-1,3-dioxolan-4-yl]-1,2,3,7-tetrahydro-s-indacen-1-yl}-L-cysteinylglycine
Synonym  Source
(1R,2R,3R,4R)-4-[(4S)-2-oxo-1,3-dioxolan-4-yl]-4-hydroxy-1-(2-methylamino-5-methyl-2,6-dideoxygalactopyranosyloxy)-2-(2-hydroxy-5-methyl-7-methoxy-1-naphthoyloxy)-3-(S-glutathionyl)-1,2,3,4-tetrahydro-s-indaceneChEBI
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