Complex glycan structure

Cross-references

GlyTouCan : G43346PX

GlyGen : G43346PX

ChEBI : 150811

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Composition

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

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IUPAC

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

GWS

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

InCHI key

BQXUBKRMZYXSCC-SNZJYORCSA-N

InCHI

InChI=1S/C92H151N7O66/c1-22-50(119)63(132)66(135)84(146-22)143-20-42-72(59(128)45(79(138)147-42)95-25(4)110)157-81-47(97-27(6)112)61(130)70(38(17-106)151-81)158-85-67(136)75(160-88-78(65(134)54(123)35(14-103)150-88)162-83-48(98-28(7)113)60(129)69(37(16-105)152-83)156-80-46(96-26(5)111)58(127)55(124)41(154-80)21-145-91(89(139)140)9-30(115)43(93-23(2)108)73(163-91)51(120)32(117)11-100)57(126)40(155-85)19-144-87-77(64(133)53(122)34(13-102)149-87)161-82-49(99-29(8)114)62(131)71(39(18-107)153-82)159-86-68(137)76(56(125)36(15-104)148-86)165-92(90(141)142)10-31(116)44(94-24(3)109)74(164-92)52(121)33(118)12-101/h22,30-88,100-107,115-138H,9-21H2,1-8H3,(H,93,108)(H,94,109)(H,95,110)(H,96,111)(H,97,112)(H,98,113)(H,99,114)(H,139,140)(H,141,142)/t22-,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-,87-,88+,91+,92-/m0/s1