Structure

Cross-references

GlyTouCan : G25459WN

GlyGen : G25459WN

ChEBI : 149155

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Composition

Hex:2 HexNAc:4 NeuAc:4

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IUPAC

NeuAc(a2-4)GlcNAc(b1-3)[NeuAc(a2-6)]Gal(b1-4)GlcNAc(b1-3)[NeuAc(a2-6)]Gal(b1-4)GlcNAc(b1-3)[NeuAc(a2-6)]GalNAc

GlycoCT

RES
1b:a-dgal-HEX-1:5
2s:n-acetyl
3b:b-dglc-HEX-1:5
4s:n-acetyl
5b:b-dgal-HEX-1:5
6b:b-dglc-HEX-1:5
7s:n-acetyl
8b:b-dgal-HEX-1:5
9b:b-dglc-HEX-1:5
10s:n-acetyl
11b:a-dgro-dgal-NON-2:6|1:a|2:keto|3:d
12s:n-acetyl
13b:a-dgro-dgal-NON-2:6|1:a|2:keto|3:d
14s:n-acetyl
15b:a-dgro-dgal-NON-2:6|1:a|2:keto|3:d
16s:n-acetyl
17b:a-dgro-dgal-NON-2:6|1:a|2:keto|3:d
18s:n-acetyl
LIN
1:1d(2+1)2n
2:1o(3+1)3d
3:3d(2+1)4n
4:3o(4+1)5d
5:5o(3+1)6d
6:6d(2+1)7n
7:6o(4+1)8d
8:8o(3+1)9d
9:9d(2+1)10n
10:9o(4+2)11d
11:11d(5+1)12n
12:8o(6+2)13d
13:13d(5+1)14n
14:5o(6+2)15d
15:15d(5+1)16n
16:1o(6+2)17d
17:17d(5+1)18n

GWS

freeEnd--?a1D-GalNAc,p(--3b1D-GlcNAc,p--4b1D-Gal,p(--3b1D-GlcNAc,p--4b1D-Gal,p(--3b1D-GlcNAc,p--4a2D-NeuAc,p)--6a2D-NeuAc,p)--6a2D-NeuAc,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)NC(=O)C)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@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)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[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)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)O)NC(=O)C)O)O)NC(=O)C)O)O

InCHI key

BEKPJMSTCVCLEG-ZHPXLMOHSA-N

InCHI

InChI=1S/C88H142N8O63/c1-23(104)89-45-31(112)9-85(81(133)134,156-69(45)53(120)35(116)13-97)141-20-42-57(124)68(52(75(132)144-42)96-30(8)111)152-76-49(93-27(5)108)60(127)65(39(17-101)145-76)150-79-63(130)73(58(125)43(148-79)21-142-86(82(135)136)10-32(113)46(90-24(2)105)70(157-86)54(121)36(117)14-98)153-77-50(94-28(6)109)61(128)66(40(18-102)146-77)151-80-64(131)74(59(126)44(149-80)22-143-87(83(137)138)11-33(114)47(91-25(3)106)71(158-87)55(122)37(118)15-99)154-78-51(95-29(7)110)62(129)67(41(19-103)147-78)155-88(84(139)140)12-34(115)48(92-26(4)107)72(159-88)56(123)38(119)16-100/h31-80,97-103,112-132H,9-22H2,1-8H3,(H,89,104)(H,90,105)(H,91,106)(H,92,107)(H,93,108)(H,94,109)(H,95,110)(H,96,111)(H,133,134)(H,135,136)(H,137,138)(H,139,140)/t31-,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-,85+,86+,87+,88+/m0/s1