Complex glycan structure

Cross-references

GlyTouCan : G17473NR

GlyGen : G17473NR

ChEBI : 147689

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Composition

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

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IUPAC

NeuAc(a2-3)Gal(b1-4)GlcNAc(b1-2)Man(a1-3)[NeuAc(a2-3)Gal(b1-4)GlcNAc(b1-2)Man(a1-6)][GlcNAc(b1-4)]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:b-dglc-HEX-1:5
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
20b: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(3+2)10d
10:10d(5+1)11n
11:5o(4+1)12d
12:12d(2+1)13n
13:5o(6+1)14d
14:14o(2+1)15d
15:15d(2+1)16n
16:15o(4+1)17d
17:17o(3+2)18d
18:18d(5+1)19n
19:1o(6+1)20d

GWS

freeEnd--?b1D-GlcNAc,p(--4b1D-GlcNAc,p--4b1Man((--3a1Man--2b1D-GlcNAc,p--4b1D-Gal,p--3a2D-NeuAc,p)--4b1D-GlcNAc,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[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)NC(=O)C)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)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)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)O)NC(=O)C)O)O)NC(=O)C)O)O)O

InCHI key

MNONKEGNFCVPJQ-HJDQKMEZSA-N

InCHI

InChI=1S/C98H161N7O71/c1-23-52(127)65(140)68(143)89(154-23)152-21-43-75(61(136)47(84(147)155-43)101-26(4)118)165-86-49(103-28(6)120)62(137)74(40(18-113)161-86)168-92-71(146)81(170-94-83(67(142)57(132)37(15-110)160-94)172-88-51(105-30(8)122)64(139)73(42(20-115)163-88)167-91-70(145)80(59(134)39(17-112)158-91)176-98(96(150)151)10-32(124)46(100-25(3)117)78(174-98)54(129)34(126)12-107)76(169-85-48(102-27(5)119)60(135)55(130)35(13-108)156-85)44(164-92)22-153-93-82(66(141)56(131)36(14-109)159-93)171-87-50(104-29(7)121)63(138)72(41(19-114)162-87)166-90-69(144)79(58(133)38(16-111)157-90)175-97(95(148)149)9-31(123)45(99-24(2)116)77(173-97)53(128)33(125)11-106/h23,31-94,106-115,123-147H,9-22H2,1-8H3,(H,99,116)(H,100,117)(H,101,118)(H,102,119)(H,103,120)(H,104,121)(H,105,122)(H,148,149)(H,150,151)/t23-,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+,90-,91-,92-,93-,94+,97-,98-/m0/s1