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alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->3)-beta-D-GlcpNAc

PropertiesImage
MNX_IDMNXM119021 Image of MNXM119021
referencechebi:72617
formulaC39H65N3O29
global charge0
mol weight1039.941
InChIKeyWPLYIJJPUZAJNX-VSBGWNQXSA-N
InChIInChI=1S/C39H65N3O29/c1-10(47)40-19-13(50)4-39(38(61)62,71-32(19)22(52)14(51)5-43)63-9-18-23(53)27(57)28(58)36(67-18)68-30-17(8-46)66-35(20(26(30)56)41-11(2)48)70-33-25(55)16(7-45)65-37(29(33)59)69-31-21(42-12(3)49)34(60)64-15(6-44)24(31)54/h13-37,43-46,50-60H,4-9H2,1-3H3,(H,40,47)(H,41,48)(H,42,49)(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]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO[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](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@@H](CO)O[C@H]1O
MNX internals
InChI (mnx)InChI=1/C39H65N3O29/c1-10(47)40-19-13(50)4-39(38(61)62,71-32(19)22(52)14(51)5-43)63-9-18-23(53)27(57)28(58)36(67-18)68-30-17(8-46)66-35(20(26(30)56)41-11(2)48)70-33-25(55)16(7-45)65-37(29(33)59)69-31-21(42-12(3)49)34(60)64-15(6-44)24(31)54/h13-37,43-46,50-60H,4-9H2,1-3H3,(H,40,47)(H,41,48)(H,42,49)(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 MNXM119021
SMILES (mnx)[CH3:1][C:10](=[N:40][C@@H:19]1[C@@H:13]([OH:50])[CH2:4][C@@:39]([C:38](=[O:61])[OH:62])([O:63][CH2:9][C@@H:18]2[C@H:23]([OH:53])[C@H:27]([OH:57])[C@@H:28]([OH:58])[C@H:36]([O:68][C@@H:30]3[C@@H:17]([CH2:8][OH:46])[O:66][C@@H:35]([O:70][C@H:33]4[C@@H:25]([OH:55])[C@@H:16]([CH2:7][OH:45])[O:65][C@@H:37]([O:69][C@@H:31]5[C@@H:21]([N:42]=[C:12]([CH3:3])[OH:49])[C@H:34]([OH:60])[O:64][C@H:15]([CH2:6][OH:44])[C@H:24]5[OH:54])[C@@H:29]4[OH:59])[C@H:20]([N:41]=[C:11]([CH3:2])[OH:48])[C@H:26]3[OH:56])[O:67]2)[O:71][C@H:32]1[C@@H:22]([C@@H:14]([CH2:5][OH:43])[OH:51])[OH:52])[OH:47]
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:72617
chebi:72617
WPLYIJJPUZAJNX-VSBGWNQXSA-N 		alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->3)-beta-D-GlcpNAc
5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose
N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosamine
Neu5Aca2-6Galb1-4GlcNAcb1-3Galb1-3GlcNAcb
Neu5Acalpha2-6Galbeta1-4GlcNAcbeta1-3Galbeta1-3GlcNAcbeta
NeuAcalpha2-6Galbeta1-4GlcNAcbeta1-3Galbeta1-3GlcNAcbeta
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/a3-b1_b3-c1_c4-d1_d6-e2
alpha-Neu5Ac-(2->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->3)-beta-D-GlcNAc