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aclacinomycin A

PropertiesImage
MNX_IDMNXM10562 Image of MNXM10562
referencechebi:77980
formulaC42H53NO15
global charge0
mol weight811.878
InChIKeyUSZYSDMBJDPRIF-SVEJIMAYSA-N
InChIInChI=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
SMILESCC[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)C2=C(C=C3C(=O)C4=C(C(=O)C3=C2[O-])C(O)=CC=C4)[C@H]1C(=O)OC
MNX internals
InChI (mnx)InChI=1/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 Image of MNXM10562
SMILES (mnx)[CH3:1][CH2:8][C@@:42]1([OH:51])[CH2:17][C@H:28]([O:56][C@H:30]2[CH2:15][C@H:24]([N:43]([CH3:5])[CH3:6])[C@H:39]([O:58][C@H:31]3[CH2:16][C@H:27]([OH:46])[C@H:40]([O:57][C@H:29]4[CH2:13][CH2:12][C:25](=[O:44])[C@H:18]([CH3:2])[O:53]4)[C@H:20]([CH3:4])[O:55]3)[C@H:19]([CH3:3])[O:54]2)[C:33]2=[C:22]([CH:14]=[C:23]3[C:34](=[C:38]2[OH:49])[C:37](=[O:48])[C:32]2=[C:21]([CH:10]=[CH:9][CH:11]=[C:26]2[OH:45])[C:36]3=[O:47])[C@H:35]1[C:41](=[O:50])[O:52][CH3:7]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)4
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:77980
chebi:77980
USZYSDMBJDPRIF-SVEJIMAYSA-N 		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
USZYSDMBJDPRIF-SVEJIMAYSA-N 		Aclacinomycin A

seed.compound:cpd19901
seedM:cpd19901
USZYSDMBJDPRIF-SVEJIMAYSA-O 		Aclacinomycin A
aclacinomycin A
aclarubicin

kegg.drug:D02756
keggD:D02756
USZYSDMBJDPRIF-SVEJIMAYSA-N 		Aclarubicin (USAN/INN)
ACM
Aclacinomycin A

CHEBI:74353
chebi:74353
USZYSDMBJDPRIF-SVEJIMAYSA-O 		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
USZYSDMBJDPRIF-SVEJIMAYSA-N 		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
USZYSDMBJDPRIF-SVEJIMAYSA-O 		aclacinomycin A
aclarubicin

keggC:M_C18638
keggD:M_D02756
keggG:M_G09914
seedM:M_cpd19901 		secondary/obsolete/fantasy identifier