Complex glycan structure

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No image
N-Linked / Complex (avg mass : 2119.9608)

3D structure from GLYCAM

Cross-references

GlyTouCan : G44904UE

GlyGen : G44904UE

ChEBI : 150953


Composition

Hex:4 HexNAc:5 dHex:1 NeuAc:1


IUPAC

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

GWS

freeEnd--?b1D-GlcNAc,p(--4b1D-GlcNAc,p--4b1Man(--3a1Man--2b1D-GlcNAc,p--4b1D-GalNAc,p)--6a1Man--2b1D-GlcNAc,p--3b1D-Gal,p--3a2D-NeuAc,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)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O[C@@]8(C[C@@H]([C@H]([C@@H](O8)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)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)NC(=O)C)O)NC(=O)C)O)O)NC(=O)C)O)O)O

InCHI key

SYRNHWCAGDLIJU-KXNIXUKXSA-N

InCHI

InChI=1S/C81H134N6O58/c1-19-43(104)55(116)58(119)75(127-19)125-18-36-63(52(113)38(70(122)128-36)83-21(3)97)138-72-40(85-23(5)99)54(115)62(34(16-95)134-72)139-76-59(120)66(141-79-69(57(118)47(108)30(12-91)133-79)143-73-41(86-24(6)100)53(114)61(33(15-94)135-73)137-71-39(84-22(4)98)51(112)45(106)28(10-89)129-71)50(111)35(136-76)17-126-78-68(56(117)46(107)29(11-90)132-78)142-74-42(87-25(7)101)64(48(109)31(13-92)130-74)140-77-60(121)67(49(110)32(14-93)131-77)145-81(80(123)124)8-26(102)37(82-20(2)96)65(144-81)44(105)27(103)9-88/h19,26-79,88-95,102-122H,8-18H2,1-7H3,(H,82,96)(H,83,97)(H,84,98)(H,85,99)(H,86,100)(H,87,101)(H,123,124)/t19-,26-,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+,81-/m0/s1