Complex glycan structure

Cross-references

GlyTouCan : G21311YA

GlyGen : G21311YA

ChEBI : 148338

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Composition

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

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IUPAC

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

GWS

freeEnd--?b1D-GlcNAc,p(--4b1D-GlcNAc,p--4b1Man(--3a1Man--2b1D-GlcNAc,p--4b1D-Gal,p--6a2D-NeuAc,p)--6a1Man--2b1D-GlcNAc,p--4b1D-Gal,p--6a2D-NeuGc,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)CO)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)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)O)O)NC(=O)C)O)O)NC(=O)C)O)O)O

InCHI key

WODUIJWUDVOYEF-ZYRXFIDQSA-N

InCHI

InChI=1S/C90H148N6O67/c1-21-47(115)59(127)64(132)81(145-21)141-18-39-71(55(123)43(77(136)146-39)92-23(3)106)155-78-44(93-24(4)107)56(124)70(35(15-103)149-78)158-84-67(135)74(159-86-76(63(131)51(119)32(12-100)148-86)161-80-46(95-26(6)109)58(126)69(34(14-102)151-80)157-83-66(134)60(128)52(120)37(153-83)19-143-89(87(137)138)7-27(110)41(91-22(2)105)72(162-89)48(116)29(112)9-97)54(122)36(152-84)17-142-85-75(62(130)50(118)31(11-99)147-85)160-79-45(94-25(5)108)57(125)68(33(13-101)150-79)156-82-65(133)61(129)53(121)38(154-82)20-144-90(88(139)140)8-28(111)42(96-40(114)16-104)73(163-90)49(117)30(113)10-98/h21,27-39,41-86,97-104,110-113,115-136H,7-20H2,1-6H3,(H,91,105)(H,92,106)(H,93,107)(H,94,108)(H,95,109)(H,96,114)(H,137,138)(H,139,140)/t21-,27-,28-,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,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