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macrocin

PropertiesImage
MNX_IDMNXM2692 Image of MNXM2692
referencechebi:76820
formulaC45H76NO17
global charge1
mol weight903.093
InChIKeyUFUYRGNJTFAODM-HQCAVAADSA-O
InChIInChI=1S/C45H75NO17/c1-12-32-29(21-57-44-41(56-11)38(53)36(51)25(5)59-44)17-22(2)13-14-30(48)23(3)18-28(15-16-47)39(24(4)31(49)19-33(50)61-32)63-43-37(52)35(46(9)10)40(26(6)60-43)62-34-20-45(8,55)42(54)27(7)58-34/h13-14,16-17,23-29,31-32,34-44,49,51-55H,12,15,18-21H2,1-11H3/p+1/b14-13+,22-17+/t23-,24+,25-,26-,27+,28+,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41-,42+,43+,44-,45-/m1/s1
SMILESCC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H]([NH+](C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC
MNX internals
InChI (mnx)InChI=1/C45H75NO17/c1-12-32-29(21-57-44-41(56-11)38(53)36(51)25(5)59-44)17-22(2)13-14-30(48)23(3)18-28(15-16-47)39(24(4)31(49)19-33(50)61-32)63-43-37(52)35(46(9)10)40(26(6)60-43)62-34-20-45(8,55)42(54)27(7)58-34/h13-14,16-17,23-29,31-32,34-44,49,51-55H,12,15,18-21H2,1-11H3/b14-13+,22-17+/t23-,24+,25-,26-,27+,28+,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41-,42+,43+,44-,45-/m1/s1 Image of MNXM2692
SMILES (mnx)[CH3:1][CH2:12][C@@H:32]1[C@@H:29]([CH2:21][O:57][C@H:44]2[C@H:41]([O:56][CH3:11])[C@H:38]([OH:53])[C@H:36]([OH:51])[C@@H:25]([CH3:5])[O:59]2)/[CH:17]=[C:22]([CH3:2])/[CH:13]=[CH:14]/[C:30](=[O:48])[C@H:23]([CH3:3])[CH2:18][C@H:28]([CH2:15][CH:16]=[O:47])[C@H:39]([O:63][C@H:43]2[C@H:37]([OH:52])[C@@H:35]([N:46]([CH3:9])[CH3:10])[C@H:40]([O:62][C@H:34]3[CH2:20][C@@:45]([CH3:8])([OH:55])[C@@H:42]([OH:54])[C@H:27]([CH3:7])[O:58]3)[C@@H:26]([CH3:6])[O:60]2)[C@@H:24]([CH3:4])[C@H:31]([OH:49])[CH2:19][C:33](=[O:50])[O:61]1
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)2
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:76820
chebi:76820
UFUYRGNJTFAODM-HQCAVAADSA-O 		macrocin
[(2R,3R,4E,6E,9R,11R,12S,13S,14R)-12-{[3,6-dideoxy-4-O-(2,6-dideoxy-3-C-methyl-alpha-L-ribo-hexopyranosyl)-3-(dimethylazaniumyl)-beta-D-glucopyranosyl]oxy}-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-11-(2-oxoethyl)oxacyclohexadeca-4,6-dien-3-yl]methyl 6-deoxy-2-O-methyl-beta-D-allopyranoside
macrocin(1+)

kegg.compound:C00744
keggC:C00744
UFUYRGNJTFAODM-HQCAVAADSA-N 		Macrocin
Tylosin C

seed.compound:cpd00553
seedM:cpd00553
UFUYRGNJTFAODM-HQCAVAADSA-O 		Macrocin
Tylosin C
macrocin
tylosin C

CHEBI:17371
chebi:17371
UFUYRGNJTFAODM-HQCAVAADSA-N 		macrocin
3(sup C)-O-Demethyltylosin
Macrocin
Tylosin C
[(2R,3R,4E,6E,9R,11R,12S,13S,14R)-12-[3,6-dideoxy-4-O-(2,6-dideoxy-3-C-methyl-alpha-L-ribo-hexopyranosyl)-3-(dimethylamino)-beta-D-glucopyranosyloxy]-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-11-(2-oxoethyl)oxacyclohexadeca-4,6-dien-3-yl]methyl 6-deoxy-2-O-methyl-beta-D-allopyranoside

metacyc.compound:MACROCIN
metacycM:MACROCIN
UFUYRGNJTFAODM-HQCAVAADSA-O 		macrocin
tylosin C

chebi:14551
chebi:25104
chebi:6626
keggC:M_C00744
seedM:M_cpd00553 		secondary/obsolete/fantasy identifier