Complex glycan structure

Cross-references

GlyTouCan : G00743WU

GlyGen : G00743WU

ChEBI : 146111

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Composition

Hex:3 HexNAc:6 dHex:1 NeuAc:1

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IUPAC

NeuAc(a2-6)GalNAc(b1-4)GlcNAc(b1-2)Man(a1-3)[GalNAc(b1-4)GlcNAc(b1-2)Man(a1-6)]Man(b1-4)GlcNAc(b1-4)[Fuc(a1-6)]GlcNAc

GlycoCT

RES
1b:b-dglc-HEX-1:5
2s:n-acetyl
3b:b-dglc-HEX-1:5
4s:n-acetyl
5b:b-dman-HEX-1:5
6b:a-dman-HEX-1:5
7b:b-dglc-HEX-1:5
8s:n-acetyl
9b:b-dgal-HEX-1:5
10s:n-acetyl
11b:a-dgro-dgal-NON-2:6|1:a|2:keto|3:d
12s:n-acetyl
13b:a-dman-HEX-1:5
14b:b-dglc-HEX-1:5
15s:n-acetyl
16b:b-dgal-HEX-1:5
17s:n-acetyl
18b:a-lgal-HEX-1:5|6:d
LIN
1:1d(2+1)2n
2:1o(4+1)3d
3:3d(2+1)4n
4:3o(4+1)5d
5:5o(3+1)6d
6:6o(2+1)7d
7:7d(2+1)8n
8:7o(4+1)9d
9:9d(2+1)10n
10:9o(6+2)11d
11:11d(5+1)12n
12:5o(6+1)13d
13:13o(2+1)14d
14:14d(2+1)15n
15:14o(4+1)16d
16:16d(2+1)17n
17:1o(6+1)18d

GWS

freeEnd--?b1D-GlcNAc,p(--4b1D-GlcNAc,p--4b1Man(--3a1Man--2b1D-GlcNAc,p--4b1D-GalNAc,p--6a2D-NeuAc,p)--6a1Man--2b1D-GlcNAc,p--4b1D-GalNAc,p)--6a1L-Fuc,p$MONO,Und,0,0,freeEnd

SMILES

C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)NC(=O)C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)NC(=O)C)O)NC(=O)C)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)NC(=O)C)O)NC(=O)C)O)O)NC(=O)C)O)O)O

InCHI key

WTHBHGPAZKVTEO-WUQKALNDSA-N

InCHI

InChI=1S/C83H137N7O58/c1-20-46(107)59(120)62(123)78(131-20)128-18-38-67(55(116)40(72(125)132-38)85-22(3)99)143-75-43(88-25(6)102)58(119)66(35(16-97)136-75)144-79-63(124)69(52(113)36(140-79)17-129-80-70(60(121)49(110)31(12-93)134-80)146-76-44(89-26(7)103)56(117)64(33(14-95)137-76)141-73-41(86-23(4)100)53(114)48(109)30(11-92)133-73)145-81-71(61(122)50(111)32(13-94)135-81)147-77-45(90-27(8)104)57(118)65(34(15-96)138-77)142-74-42(87-24(5)101)54(115)51(112)37(139-74)19-130-83(82(126)127)9-28(105)39(84-21(2)98)68(148-83)47(108)29(106)10-91/h20,28-81,91-97,105-125H,9-19H2,1-8H3,(H,84,98)(H,85,99)(H,86,100)(H,87,101)(H,88,102)(H,89,103)(H,90,104)(H,126,127)/t20-,28-,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44+,45+,46+,47+,48-,49+,50+,51-,52+,53+,54+,55+,56+,57+,58+,59+,60-,61-,62-,63-,64+,65+,66+,67+,68+,69-,70-,71-,72+,73-,74-,75-,76-,77-,78+,79-,80-,81+,83+/m0/s1