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aclacinomycin A

Properties

Image

Occurences in reactions

MNX_ID

MNXM10562

	#reac
in my sandbox	0
in MNXref (generic)	4
in models (compartimentalized)	0

formula

C₄₂H₅₃NO₁₅

charge

mass

811.34152

reference

chebi:77980

InChIKey

USZYSDMBJDPRIF-SVEJIMAYSA-N

InChI

InChI=1S/C42H53NO15/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/h9-11,14,18-20,24,27-31,35,39-40,45-46,49,51H,8,12-13,15-17H2,1-7H3/t18-,19-,20-,24-,27-,28-,29-,30-,31-,35-,39+,40+,42+/m0/s1

SMILES

CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH+](C)C)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(cc3c(c2[O-])C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
CHEBI:77980 chebi:77980	aclacinomycin A (1R,2R,4S)-2-ethyl-2,7-dihydroxy-1-(methoxycarbonyl)-6,11-dioxo-4-{[2,3,6-trideoxy-4-O-{2,6-dideoxy-4-O-[(2R,6S)-6-methyl-5-oxotetrahydro-2H-pyran-2-yl]-alpha-L-lyxo-hexopyranosyl}-3-(dimethylammonio)-alpha-L-lyxo-hexopyranosyl]oxy}-1,2,3,4,6,11-hexahydrotetracen-5-olate aclacinomycin A zwitterion
kegg.compound:C18638 keggC:C18638 kegg.glycan:G09914 keggG:G09914	Aclacinomycin A
seed.compound:cpd19901 seedM:cpd19901	Aclacinomycin A aclacinomycin A aclarubicin
kegg.drug:D02756 keggD:D02756	Aclarubicin (USAN/INN) ACM Aclacinomycin A
CHEBI:74353 chebi:74353	aclacinomycin A(1+) (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-[(2R,6S)-6-methyl-5-oxotetrahydro-2H-pyran-2-yl]-alpha-L-lyxo-hexopyranosyl}-3-(dimethylazaniumyl)-alpha-L-lyxo-hexopyranoside
CHEBI:74619 chebi:74619	aclacinomycin A MA 144-A1 aclarubicin aclarubicina aclarubicine aclarubicinum methyl (1R,2R,4S)-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-4-{[2,3,6-trideoxy-4-O-{2,6-dideoxy-4-O-[(2R,6S)-6-methyl-5-oxotetrahydro-2H-pyran-2-yl]-alpha-L-lyxo-hexopyranosyl}-3-(dimethylamino)-alpha-L-lyxo-hexopyranosyl]oxy}-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate
metacyc.compound:CPD-12960 metacycM:CPD-12960	aclacinomycin A aclarubicin
keggC:M_C18638 keggD:M_D02756 keggG:M_G09914 seedM:M_cpd19901	secondary/obsolete/fantasy identifier