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

PropertiesImage
MNX_IDMNXM119011 Image of MNXM119011
referencechebi:72591
formulaC39H65N3O29
global charge0
mol weight1039.941
InChIKeyGZZUZXWKXGODJG-KGEZWTIHSA-N
InChIInChI=1S/C39H65N3O29/c1-10(48)40-19-13(51)4-39(38(61)62,70-31(19)22(53)14(52)5-43)71-33-25(56)17(8-46)66-37(28(33)59)68-30-21(42-12(3)50)35(64-15(6-44)23(30)54)69-32-24(55)16(7-45)65-36(27(32)58)67-29-18(9-47)63-34(60)20(26(29)57)41-11(2)49/h13-37,43-47,51-60H,4-9H2,1-3H3,(H,40,48)(H,41,49)(H,42,50)(H,61,62)/t13-,14+,15+,16+,17+,18+,19+,20+,21+,22+,23+,24-,25-,26+,27+,28+,29+,30+,31+,32-,33-,34+,35-,36-,37-,39-/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](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@]5(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O5)[C@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](CO)O[C@H]1O
MNX internals
InChI (mnx)InChI=1/C39H65N3O29/c1-10(48)40-19-13(51)4-39(38(61)62,70-31(19)22(53)14(52)5-43)71-33-25(56)17(8-46)66-37(28(33)59)68-30-21(42-12(3)50)35(64-15(6-44)23(30)54)69-32-24(55)16(7-45)65-36(27(32)58)67-29-18(9-47)63-34(60)20(26(29)57)41-11(2)49/h13-37,43-47,51-60H,4-9H2,1-3H3,(H,40,48)(H,41,49)(H,42,50)(H,61,62)/t13-,14+,15+,16+,17+,18+,19+,20+,21+,22+,23+,24-,25-,26+,27+,28+,29+,30+,31+,32-,33-,34+,35-,36-,37-,39-/m0/s1 Image of MNXM119011
SMILES (mnx)[CH3:1][C:10](=[N:40][C@@H:19]1[C@@H:13]([OH:51])[CH2:4][C@@:39]([C:38](=[O:61])[OH:62])([O:71][C@H:33]2[C@@H:25]([OH:56])[C@@H:17]([CH2:8][OH:46])[O:66][C@@H:37]([O:68][C@@H:30]3[C@@H:21]([N:42]=[C:12]([CH3:3])[OH:50])[C@H:35]([O:69][C@H:32]4[C@@H:24]([OH:55])[C@@H:16]([CH2:7][OH:45])[O:65][C@@H:36]([O:67][C@@H:29]5[C@@H:18]([CH2:9][OH:47])[O:63][C@@H:34]([OH:60])[C@H:20]([N:41]=[C:11]([CH3:2])[OH:49])[C@H:26]5[OH:57])[C@@H:27]4[OH:58])[O:64][C@H:15]([CH2:6][OH:44])[C@H:23]3[OH:54])[C@@H:28]2[OH:59])[O:70][C@H:31]1[C@@H:22]([C@@H:14]([CH2:5][OH:43])[OH:52])[OH:53])[OH:48]
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:72591
chebi:72591
GZZUZXWKXGODJG-KGEZWTIHSA-N 		alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc
5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose
N-acetyl-alpha-neuraminyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine
Neu5Aca2-3Galb1-3GlcNAcb1-3Galb1-4GlcNAcb
NeuAcalpha2-3Galbeta1-3GlcNAcbeta1-3Galbeta1-4GlcNAcbeta
O-5-(acetylamino)-3,5-dideoxy-D-glycero-alpha-D-galacto-2-nonulopyranonosyl-(2->3)-O-beta-D-galactopyranosyl-(1->3)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-D-glucopyranose
WURCS=2.0/3,5,4/[a2122h-1b_1-5_2*NCC/3=O][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-1-2-3/a4-b1_b3-c1_c3-d1_d3-e2
alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc