CHEBI:74924 - aclacinomycin N(1+)

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name aclacinomycin N(1+)
ChEBI ID CHEBI:74924
Definition An anthracycline cation that is the conjugate acid of aclacinomycin N, obtained by protonation of the tertiary amino group.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter KAX
Supplier Information
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Formula C42H56NO15
Net Charge +1
Average Mass 814.89170
Monoisotopic Mass 814.36445
InChI InChI=1S/C42H55NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29/h9-11,14,18-20,24-25,27-31,35,39-40,44-46,49,51H,8,12-13,15-17H2,1-7H3/p+1/t18-,19-,20-,24-,25-,27-,28-,29-,30-,31-,35-,39+,40+,42+/m0/s1
InChIKey CPUWOKRFRYWIHK-BPPBZOKFSA-O
SMILES CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CC[C@H](O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)[NH+](C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC
ChEBI Ontology
Outgoing aclacinomycin N(1+) (CHEBI:74924) is a anthracycline cation (CHEBI:64678)
aclacinomycin N(1+) (CHEBI:74924) is conjugate acid of aclacinomycin N (CHEBI:75091)
aclacinomycin N(1+) (CHEBI:74924) is conjugate acid of aclacinomycin N zwitterion (CHEBI:77991)
Incoming aclacinomycin N (CHEBI:75091) is conjugate base of aclacinomycin N(1+) (CHEBI:74924)
aclacinomycin N zwitterion (CHEBI:77991) is conjugate base of aclacinomycin N(1+) (CHEBI:74924)
IUPAC Name
(1S,3R,4R)-3-ethyl-3,10,12-trihydroxy-4-(methoxycarbonyl)-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 2,3,6-trideoxy-4-O-{2,6-dideoxy-4-O-[(2S,5S,6S)-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]-α-L-lyxo-hexopyranosyl}-3-(dimethylazaniumyl)-α-L-lyxo-hexopyranoside
Manual Xref Database
CPD-15528 MetaCyc
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Citation Waiting for Citations Type Source
17395717 PubMed citation SUBMITTER
Last Modified
22 June 2018