Core 2 glycan structure

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O-Linked / Core 2 (avg mass : 1114.0275)

3D structure from GLYCAM

Cross-references

GlyTouCan : G04765GH

GlyGen : G04765GH

ChEBI : 156814


Composition

Hex:3 HexNAc:3


IUPAC

Gal(b1-3)GlcNAc(b1-3)Gal(b1-3)[Gal(b1-4)GlcNAc(b1-6)]GalNAc

GlycoCT

RES
1b:a-dgal-HEX-1:5
2s:n-acetyl
3b:b-dgal-HEX-1:5
4b:b-dglc-HEX-1:5
5s:n-acetyl
6b:b-dgal-HEX-1:5
7b:b-dglc-HEX-1:5
8s:n-acetyl
9b:b-dgal-HEX-1:5
LIN
1:1d(2+1)2n
2:1o(3+1)3d
3:3o(3+1)4d
4:4d(2+1)5n
5:4o(3+1)6d
6:1o(6+1)7d
7:7d(2+1)8n
8:7o(4+1)9d

GWS

freeEnd--?a1D-GalNAc,p(--3b1D-Gal,p--3b1D-GlcNAc,p--3b1D-Gal,p)--6b1D-GlcNAc,p--4b1D-Gal,p$MONO,Und,0,0,freeEnd

Glycam

DGalpb1-3DGlcpNAcb1-3DGalpb1-3[DGalpb1-4DGlcpNAcb1-6]DGalpNAca1-OH

SMILES

CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)O)NC(=O)C)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)NC(=O)C)O)O)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O

InCHI key

PHDBOTOTQBQUCW-GJGKULFUSA-N

InCHI

InChI=1S/C42H71N3O31/c1-10(51)43-19-27(59)33(73-40-30(62)28(60)22(54)13(4-46)69-40)17(8-50)72-38(19)66-9-18-26(58)34(20(37(65)67-18)44-11(2)52)74-42-32(64)36(25(57)16(7-49)71-42)76-39-21(45-12(3)53)35(24(56)15(6-48)68-39)75-41-31(63)29(61)23(55)14(5-47)70-41/h13-42,46-50,54-65H,4-9H2,1-3H3,(H,43,51)(H,44,52)(H,45,53)/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+,38-,39+,40+,41+,42+/m1/s1