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demethylmacrocin

PropertiesImage
MNX_IDMNXM3580 Image of MNXM3580
referencechebi:76819
formulaC44H74NO17
global charge1
mol weight889.066
InChIKeyALZAOGATQMXJKX-UQRCBBHQSA-O
InChIInChI=1S/C44H73NO17/c1-11-31-28(20-56-42-38(53)37(52)35(50)24(5)58-42)16-21(2)12-13-29(47)22(3)17-27(14-15-46)39(23(4)30(48)18-32(49)60-31)62-43-36(51)34(45(9)10)40(25(6)59-43)61-33-19-44(8,55)41(54)26(7)57-33/h12-13,15-16,22-28,30-31,33-43,48,50-55H,11,14,17-20H2,1-10H3/p+1/b13-12+,21-16+/t22-,23+,24-,25-,26+,27+,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40-,41+,42-,43+,44-/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]1O
MNX internals
InChI (mnx)InChI=1/C44H73NO17/c1-11-31-28(20-56-42-38(53)37(52)35(50)24(5)58-42)16-21(2)12-13-29(47)22(3)17-27(14-15-46)39(23(4)30(48)18-32(49)60-31)62-43-36(51)34(45(9)10)40(25(6)59-43)61-33-19-44(8,55)41(54)26(7)57-33/h12-13,15-16,22-28,30-31,33-43,48,50-55H,11,14,17-20H2,1-10H3/b13-12+,21-16+/t22-,23+,24-,25-,26+,27+,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40-,41+,42-,43+,44-/m1/s1 Image of MNXM3580
SMILES (mnx)[CH3:1][CH2:11][C@@H:31]1[C@@H:28]([CH2:20][O:56][C@H:42]2[C@H:38]([OH:53])[C@H:37]([OH:52])[C@H:35]([OH:50])[C@@H:24]([CH3:5])[O:58]2)/[CH:16]=[C:21]([CH3:2])/[CH:12]=[CH:13]/[C:29](=[O:47])[C@H:22]([CH3:3])[CH2:17][C@H:27]([CH2:14][CH:15]=[O:46])[C@H:39]([O:62][C@H:43]2[C@H:36]([OH:51])[C@@H:34]([N:45]([CH3:9])[CH3:10])[C@H:40]([O:61][C@H:33]3[CH2:19][C@@:44]([CH3:8])([OH:55])[C@@H:41]([OH:54])[C@H:26]([CH3:7])[O:57]3)[C@@H:25]([CH3:6])[O:59]2)[C@@H:23]([CH3:4])[C@H:30]([OH:48])[CH2:18][C:32](=[O:49])[O:60]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:76819
chebi:76819
ALZAOGATQMXJKX-UQRCBBHQSA-O 		demethylmacrocin
[(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-beta-D-allopyranoside
demethylmacrocin(1+)

kegg.compound:C02400
keggC:C02400
ALZAOGATQMXJKX-UQRCBBHQSA-N 		Demethylmacrocin
2'''-O-Demethyllactenocin

seed.compound:cpd01597
seedM:cpd01597
ALZAOGATQMXJKX-UQRCBBHQSA-O 		Demethylmacrocin
2'''-O-Demethyllactenocin
demethylmacrocin

metacyc.compound:DEMETHYLMACROCIN
metacycM:DEMETHYLMACROCIN
ALZAOGATQMXJKX-UQRCBBHQSA-O 		demethylmacrocin

CHEBI:15906
chebi:15906
ALZAOGATQMXJKX-UQRCBBHQSA-N 		demethylmacrocin
2'''-O-Demethyllactenocin
Demethylmacrocin
[(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-beta-D-allopyranoside

chebi:14109
chebi:23609
chebi:4398
keggC:M_C02400
seedM:M_cpd01597 		secondary/obsolete/fantasy identifier