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CHEBI:41983 - 4'-epidoxorubicinium

ChEBI IDCHEBI:41983
ChEBI Name4'-epidoxorubicinium
Stars
DefinitionAn anthracycline cation resulting from the protonation of the amino group of 4'-epidoxorubicin.
Last Modified22 August 2024
DownloadsMolfile
FormulaC27H30NO11
Net Charge+1
Average Mass544.533
Monoisotopic Mass544.18134
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@@H](O)[C@H](C)O1
InChIInChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/p+1/t10-,13-,15-,17-,22-,27-/m0/s1
InChIKeyAOJJSUZBOXZQNB-VTZDEGQISA-O
ChEBI Ontology
Outgoing Relation(s)
4'-epidoxorubicinium (CHEBI:41983) has functional parent doxorubicin (CHEBI:28748)
4'-epidoxorubicinium (CHEBI:41983) is a anthracycline cation (CHEBI:64678)
4'-epidoxorubicinium (CHEBI:41983) is conjugate acid of 4'-epidoxorubicin (CHEBI:47898)
Incoming Relation(s)
4'-epidoxorubicin (CHEBI:47898) is conjugate base of 4'-epidoxorubicinium (CHEBI:41983)
IUPAC Name 
(1S,3S)-3,5,12-trihydroxy-3-(hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-azaniumyl-2,3,6-trideoxy-α-L-arabino-hexopyranoside
Synonym  Source
4'-EPIDOXORUBICINPDBeChem
Manual XrefsDatabases
DM6PDBeChem