Complex glycan structure

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No image
N-Linked / Complex (avg mass : 2298.1026)

3D structure from GLYCAM

Cross-references

GlyTouCan : G01669LU

GlyGen : G01669LU

ChEBI : 146547


Composition

Hex:6 HexNAc:5 NeuAc:1


IUPAC

NeuAc(a2-3)Gal(b1-4)GlcNAc(b1-4)[Gal(b1-4)GlcNAc(b1-2)]Man(a1-3)[Gal(b1-4)GlcNAc(b1-2)Man(a1-6)]Man(b1-4)GlcNAc(b1-4)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
10b:b-dglc-HEX-1:5
11s:n-acetyl
12b:b-dgal-HEX-1:5
13b:a-dgro-dgal-NON-2:6|1:a|2:keto|3:d
14s:n-acetyl
15b:a-dman-HEX-1:5
16b:b-dglc-HEX-1:5
17s:n-acetyl
18b:b-dgal-HEX-1:5
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
9:6o(4+1)10d
10:10d(2+1)11n
11:10o(4+1)12d
12:12o(3+2)13d
13:13d(5+1)14n
14:5o(6+1)15d
15:15o(2+1)16d
16:16d(2+1)17n
17:16o(4+1)18d

GWS

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

SMILES

CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@@H]4[C@H](O[C@@H]([C@H]([C@H]4O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O)NC(=O)C)O[C@H]7[C@@H]([C@H](O[C@H]([C@H]7O)O[C@@H]8[C@H](O[C@H]([C@@H]([C@H]8O)NC(=O)C)O[C@@H]9[C@H](O[C@H]([C@@H]([C@H]9O)NC(=O)C)O)CO)CO)CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)NC(=O)C)O)CO)CO)CO)O)O

InCHI key

GMGYQWBDTGDNLA-KZSDIXKASA-N

InCHI

InChI=1S/C87H144N6O64/c1-20(105)88-39-26(111)7-87(86(133)134,156-70(39)45(113)27(112)8-94)157-72-49(117)31(12-98)139-83(63(72)131)152-68-36(17-103)142-77(42(53(68)121)91-23(4)108)148-69-37(18-104)145-85(74(61(69)129)155-79-44(93-25(6)110)55(123)66(34(15-101)144-79)150-81-60(128)57(125)47(115)29(10-96)138-81)153-71-50(118)38(146-82(62(71)130)151-67-35(16-102)141-76(41(52(67)120)90-22(3)107)147-64-32(13-99)136-75(132)40(51(64)119)89-21(2)106)19-135-84-73(58(126)48(116)30(11-97)140-84)154-78-43(92-24(5)109)54(122)65(33(14-100)143-78)149-80-59(127)56(124)46(114)28(9-95)137-80/h26-85,94-104,111-132H,7-19H2,1-6H3,(H,88,105)(H,89,106)(H,90,107)(H,91,108)(H,92,109)(H,93,110)(H,133,134)/t26-,27+,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-,82-,83-,84-,85+,87-/m0/s1