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N-[(2S,3R,4R,5S,6R)-2-[(2R,3R,4R,5R,6R)-3-Acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

PropertiesImage
MNX_IDMNXM1113576 Image of MNXM1113576
referencechebi:147912
formulaC36H61N3O25
global charge0
mol weight935.88
InChIKeyGPDDTUALRJQRKM-AOCPYEECSA-N
InChIInChI=1S/C36H61N3O25/c1-9-20(47)26(53)27(54)35(56-9)64-31-30(24(51)16(8-43)60-36(31)62-28-18(38-11(3)45)32(55)57-14(6-41)22(28)49)63-34-19(39-12(4)46)29(23(50)15(7-42)59-34)61-33-17(37-10(2)44)25(52)21(48)13(5-40)58-33/h9,13-36,40-43,47-55H,5-8H2,1-4H3,(H,37,44)(H,38,45)(H,39,46)/t9-,13+,14+,15+,16+,17+,18+,19+,20+,21+,22-,23-,24-,25+,26+,27-,28+,29+,30-,31+,32-,33+,34+,35-,36-/m0/s1
SMILESCC(=O)N[C@@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H]3NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](CO)O[C@@H]1O
MNX internals
InChI (mnx)InChI=1/C36H61N3O25/c1-9-20(47)26(53)27(54)35(56-9)64-31-30(24(51)16(8-43)60-36(31)62-28-18(38-11(3)45)32(55)57-14(6-41)22(28)49)63-34-19(39-12(4)46)29(23(50)15(7-42)59-34)61-33-17(37-10(2)44)25(52)21(48)13(5-40)58-33/h9,13-36,40-43,47-55H,5-8H2,1-4H3,(H,37,44)(H,38,45)(H,39,46)/t9-,13+,14+,15+,16+,17+,18+,19+,20+,21+,22-,23-,24-,25+,26+,27-,28+,29+,30-,31+,32-,33+,34+,35-,36-/m0/s1 Image of MNXM1113576
SMILES (mnx)[CH3:1][C@H:9]1[C@@H:20]([OH:47])[C@@H:26]([OH:53])[C@H:27]([OH:54])[C@H:35]([O:64][C@@H:31]2[C@@H:30]([O:63][C@@H:34]3[C@H:19]([N:39]=[C:12]([CH3:4])[OH:46])[C@@H:29]([O:61][C@@H:33]4[C@H:17]([N:37]=[C:10]([CH3:2])[OH:44])[C@@H:25]([OH:52])[C@H:21]([OH:48])[C@@H:13]([CH2:5][OH:40])[O:58]4)[C@@H:23]([OH:50])[C@@H:15]([CH2:7][OH:42])[O:59]3)[C@@H:24]([OH:51])[C@@H:16]([CH2:8][OH:43])[O:60][C@H:36]2[O:62][C@@H:28]2[C@@H:18]([N:38]=[C:11]([CH3:3])[OH:45])[C@@H:32]([OH:55])[O:57][C@H:14]([CH2:6][OH:41])[C@@H:22]2[OH:49])[O:56]1
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)0
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:147912
chebi:147912
GPDDTUALRJQRKM-AOCPYEECSA-N 		N-[(2S,3R,4R,5S,6R)-2-[(2R,3R,4R,5R,6R)-3-Acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
2-acetamido-2-deoxy-alpha-D-gluco-hexopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galacto-hexopyranosyl-(1->3)-[6-deoxy-alpha-L-galacto-hexopyranosyl-(1->2)]-beta-D-galacto-hexopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galacto-hexopyranose
GlcNAc(a1-3)GalNAc(a1-3)[Fuc(a1-2)]Gal(b1-3)a-GalNAc
WURCS=2.0/4,5,4/[a2112h-1a_1-5_2*NCC/3=O][a2112h-1b_1-5][a1221m-1a_1-5][a2122h-1a_1-5_2*NCC/3=O]/1-2-3-1-4/a3-b1_b2-c1_b3-d1_d3-e1

CHEBI:150771
chebi:150771
GPDDTUALRJQRKM-NTAVDSDWSA-N 		N-[(2S,3R,4R,5S,6R)-2-[(2R,3R,4R,5R,6R)-3-Acetamido-2-[(2R,3R,4S,5S,6R)-2-[(3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
2-acetamido-2-deoxy-alpha-D-gluco-hexopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galacto-hexopyranosyl-(1->3)-[6-deoxy-alpha-L-galacto-hexopyranosyl-(1->2)]-beta-D-galacto-hexopyranosyl-(1->3)-2-acetamido-2-deoxy-D-galacto-hexopyranose
GlcNAc(a1-3)GalNAc(a1-3)[Fuc(a1-2)]Gal(b1-3)GalNAc
WURCS=2.0/5,5,4/[a2112h-1x_1-5_2*NCC/3=O][a2112h-1b_1-5][a1221m-1a_1-5][a2112h-1a_1-5_2*NCC/3=O][a2122h-1a_1-5_2*NCC/3=O]/1-2-3-4-5/a3-b1_b2-c1_b3-d1_d3-e1