CHEBI:41983 - 4'-epidoxorubicinium

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 4'-epidoxorubicinium
ChEBI ID CHEBI:41983
Definition An anthracycline cation resulting from the protonation of the amino group of 4'-epidoxorubicin.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
more structures >>
Formula C27H30NO11
Net Charge +1
Average Mass 544.52720
Monoisotopic Mass 544.18134
InChI InChI=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
InChIKey AOJJSUZBOXZQNB-VTZDEGQISA-O
SMILES COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H]([NH3+])[C@@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO
ChEBI Ontology
Outgoing 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 base of 4'-epidoxorubicin (CHEBI:47898)
Incoming 4'-epidoxorubicin (CHEBI:47898) is conjugate acid 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'-EPIDOXORUBICIN PDBeChem
Manual Xref Database
DM6 PDBeChem
View more database links
Last Modified
24 May 2012