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beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc

PropertiesImage
MNX_IDMNXM103133 Image of MNXM103133
referencechebi:71561
formulaC33H55N3O24
global charge0
mol weight877.8
InChIKeyDTYDBWNYKHOHEM-RTBMYYQPSA-N
InChIInChI=1S/C33H55N3O24/c1-9(41)34-17-12(44)4-33(32(52)53,59-27(17)20(46)13(45)5-37)60-28-24(50)31(57-25-15(7-39)54-29(51)18(23(25)49)35-10(2)42)56-16(8-40)26(28)58-30-19(36-11(3)43)22(48)21(47)14(6-38)55-30/h12-31,37-40,44-51H,4-8H2,1-3H3,(H,34,41)(H,35,42)(H,36,43)(H,52,53)/t12-,13+,14+,15+,16+,17+,18+,19+,20+,21-,22+,23+,24+,25+,26-,27+,28+,29+,30-,31-,33-/m0/s1
SMILESCC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@@H](CO)O[C@H]1O
MNX internals
InChI (mnx)InChI=1/C33H55N3O24/c1-9(41)34-17-12(44)4-33(32(52)53,59-27(17)20(46)13(45)5-37)60-28-24(50)31(57-25-15(7-39)54-29(51)18(23(25)49)35-10(2)42)56-16(8-40)26(28)58-30-19(36-11(3)43)22(48)21(47)14(6-38)55-30/h12-31,37-40,44-51H,4-8H2,1-3H3,(H,34,41)(H,35,42)(H,36,43)(H,52,53)/t12-,13+,14+,15+,16+,17+,18+,19+,20+,21-,22+,23+,24+,25+,26-,27+,28+,29+,30-,31-,33-/m0/s1 Image of MNXM103133
SMILES (mnx)[CH3:1][C:9](=[N:34][C@@H:17]1[C@@H:12]([OH:44])[CH2:4][C@@:33]([C:32](=[O:52])[OH:53])([O:60][C@@H:28]2[C@@H:24]([OH:50])[C@H:31]([O:57][C@@H:25]3[C@@H:15]([CH2:7][OH:39])[O:54][C@@H:29]([OH:51])[C@H:18]([N:35]=[C:10]([CH3:2])[OH:42])[C@H:23]3[OH:49])[O:56][C@H:16]([CH2:8][OH:40])[C@@H:26]2[O:58][C@H:30]2[C@H:19]([N:36]=[C:11]([CH3:3])[OH:43])[C@@H:22]([OH:48])[C@@H:21]([OH:47])[C@@H:14]([CH2:6][OH:38])[O:55]2)[O:59][C@H:27]1[C@@H:20]([C@@H:13]([CH2:5][OH:37])[OH:45])[OH:46])[OH:41]
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:71561
chebi:71561
DTYDBWNYKHOHEM-RTBMYYQPSA-N 		beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc
2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose
GalNAcb1-4(Neu5Aca2-3)Galb1-4GlcNAcb
GalNAcbeta1-4(Neu5Acalpha2-3)Galbeta1-4GlcNAcbeta
N-acetyl-alpha-neuraminyl-(2->3)-[N-acetyl-beta-D-galactosaminyl-(1->4)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine
N-acetyl-beta-D-galactosaminyl-(1->4)-[N-acetyl-alpha-neuraminyl-(2->3)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine
Neu5Acalpha2-3(GalNAcbeta1-4)Galbeta1-4GlcNAcbeta
O-2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl-(1->4)-O-[5-(acetylamino)-3,5-dideoxy-D-glycero-alpha-D-galacto-2-nonulopyranonosyl-(2->3)]-O-beta-D-galactopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-D-glucopyranose
WURCS=2.0/4,4,3/[a2122h-1b_1-5_2*NCC/3=O][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCC/3=O][a2112h-1b_1-5_2*NCC/3=O]/1-2-3-4/a4-b1_b3-c2_b4-d1
beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-GlcNAc
beta-D-glucopyranose, O-2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl-(1->4)-O-[5-(acetylamino)-3,5-dideoxy-D-glycero-alpha-D-galacto-2-nonulopyranonosyl-(2->3)]-O-beta-D-galactopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-

CHEBI:150069
chebi:150069
DTYDBWNYKHOHEM-JAIJZJKNSA-N 		(2S,4S,5R,6R)-5-Acetamido-2-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosylonic acid-(2->3)-[2-acetamido-2-deoxy-beta-D-galacto-hexopyranosyl-(1->4)]-beta-D-galacto-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-D-gluco-hexopyranose
NeuAc(a2-3)[GalNAc(b1-4)]Gal(b1-4)GlcNAc
WURCS=2.0/4,4,3/[a2122h-1x_1-5_2*NCC/3=O][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCC/3=O][a2112h-1b_1-5_2*NCC/3=O]/1-2-3-4/a4-b1_b3-c2_b4-d1