Complex glycan structure

Cross-references

GlyTouCan : G17413FR

GlyGen : G17413FR

ChEBI : 147671

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Composition

Hex:5 HexNAc:4 dHex:1 NeuAc:2 Su:1

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IUPAC

Neu?c(a2-6)Gal(b1-4)[HSO3(-6)]GlcNAc(b1-2)Man(a1-3)[Neu?c(a2-6)Gal(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
10b:a-dgro-dgal-NON-2:6|1:a|2:keto|3:d
11s:n-acetyl
12s:sulfate
13b:a-dman-HEX-1:5
14b:b-dglc-HEX-1:5
15s:n-acetyl
16b:b-dgal-HEX-1:5
17b:a-dgro-dgal-NON-2:6|1:a|2:keto|3:d
18s:n-acetyl
19b: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
9:9o(6+2)10d
10:10d(5+1)11n
11:7o(6+1)12n
12:5o(6+1)13d
13:13o(2+1)14d
14:14d(2+1)15n
15:14o(4+1)16d
16:16o(6+2)17d
17:17d(5+1)18n
18:1o(6+1)19d

GWS

freeEnd--?b1D-GlcNAc,p(--4b1D-GlcNAc,p--4b1D-Man,p(--3a1D-Man,p--2b1D-GlcNAc,p(--4b1D-Gal,p--6a2D-NeuAc,p)--6?1S)--6a1D-Man,p--2b1D-GlcNAc,p--4b1D-Gal,p--6a2D-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[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO[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)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)COS(=O)(=O)O)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)O)O)NC(=O)C)O)O)NC(=O)C)O)O)O

InCHI key

HAUWAVOPUAFZOJ-LXSFFVJVSA-N

InCHI

InChI=1S/C90H148N6O69S/c1-21-47(113)59(125)64(130)81(147-21)142-17-39-70(55(121)43(77(134)148-39)93-24(4)105)157-78-44(94-25(5)106)56(122)69(35(15-102)151-78)159-84-67(133)74(161-86-76(63(129)51(117)33(13-100)150-86)163-80-46(96-27(7)108)58(124)71(40(156-80)20-146-166(139,140)141)160-83-66(132)61(127)53(119)38(155-83)19-145-90(88(137)138)9-29(110)42(92-23(3)104)73(165-90)49(115)31(112)11-98)54(120)36(153-84)16-143-85-75(62(128)50(116)32(12-99)149-85)162-79-45(95-26(6)107)57(123)68(34(14-101)152-79)158-82-65(131)60(126)52(118)37(154-82)18-144-89(87(135)136)8-28(109)41(91-22(2)103)72(164-89)48(114)30(111)10-97/h21,28-86,97-102,109-134H,8-20H2,1-7H3,(H,91,103)(H,92,104)(H,93,105)(H,94,106)(H,95,107)(H,96,108)(H,135,136)(H,137,138)(H,139,140,141)/t21-,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-,86+,89+,90+/m0/s1