Complex glycan structure

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No image
N-Linked / Complex (avg mass : 2515.281)

3D structure from GLYCAM

Cross-references

GlyTouCan : G29130SY

GlyGen : G29130SY

ChEBI : 148613


Composition

Hex:5 HexNAc:4 NeuAc:3


IUPAC

NeuAc(a2-3)Gal(b1-3)[NeuAc(a2-6)]GlcNAc(b1-2)Man(a1-3)[NeuAc(a2-6)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:a-dgro-dgal-NON-2:6|1:a|2:keto|3:d
11s:n-acetyl
12b:a-dgro-dgal-NON-2:6|1:a|2:keto|3:d
13s:n-acetyl
14b:a-dman-HEX-1:5
15b:b-dglc-HEX-1:5
16s:n-acetyl
17b:b-dgal-HEX-1:5
18b:a-dgro-dgal-NON-2:6|1:a|2:keto|3:d
19s:n-acetyl
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(3+1)9d
9:9o(3+2)10d
10:10d(5+1)11n
11:7o(6+2)12d
12:12d(5+1)13n
13:5o(6+1)14d
14:14o(2+1)15d
15:15d(2+1)16n
16:15o(4+1)17d
17:17o(6+2)18d
18:18d(5+1)19n

GWS

freeEnd--?b1D-GlcNAc,p--4b1D-GlcNAc,p--4b1Man(--3a1Man--2b1D-GlcNAc,p(--3b1D-Gal,p--3a2D-NeuAc,p)--6a2D-NeuAc,p)--6a1Man--2b1D-GlcNAc,p--4b1D-Gal,p--6a2D-NeuAc,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)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@@H]([C@H](O[C@@H]4OC[C@@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)NC(=O)C)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)NC(=O)C)O)CO)CO)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[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[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[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)NC(=O)C)O)CO)O)O)CO)O)O)O)O

InCHI key

XQAJEMCZBHWCAF-JSYSIWPOSA-N

InCHI

InChI=1S/C95H155N7O70/c1-23(112)96-45-30(119)8-93(90(144)145,169-74(45)52(125)33(122)11-103)151-21-43-57(130)64(137)67(140)85(161-43)163-71-40(18-110)158-83(50(63(71)136)101-28(6)117)167-79-65(138)55(128)36(14-106)155-88(79)150-20-42-60(133)77(68(141)86(160-42)164-72-41(19-111)157-82(49(62(72)135)100-27(5)116)162-70-39(17-109)153-81(143)48(61(70)134)99-26(4)115)166-89-80(66(139)56(129)37(15-107)156-89)168-84-51(102-29(7)118)73(59(132)44(159-84)22-152-94(91(146)147)9-31(120)46(97-24(2)113)75(170-94)53(126)34(123)12-104)165-87-69(142)78(58(131)38(16-108)154-87)172-95(92(148)149)10-32(121)47(98-25(3)114)76(171-95)54(127)35(124)13-105/h30-89,103-111,119-143H,8-22H2,1-7H3,(H,96,112)(H,97,113)(H,98,114)(H,99,115)(H,100,116)(H,101,117)(H,102,118)(H,144,145)(H,146,147)(H,148,149)/t30-,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-,86-,87-,88-,89+,93+,94+,95-/m0/s1