Complex glycan structure

Cross-references

GlyTouCan : G41981MA

GlyGen : G41981MA

ChEBI : 150580

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Composition

Hex:6 HexNAc:6 dHex:1 NeuAc:2

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IUPAC

GalNAc(b1-4)[NeuAc(a2-3)]Gal(b1-4)GlcNAc(b1-4)[NeuAc(a2-6)Gal(b1-4)GlcNAc(b1-2)]Man(a1-3)[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:b-dglc-HEX-1:5
13s:n-acetyl
14b:b-dgal-HEX-1:5
15b:a-dgro-dgal-NON-2:6|1:a|2:keto|3:d
16s:n-acetyl
17b:b-dgal-HEX-1:5
18s:n-acetyl
19b:a-dman-HEX-1:5
20b:b-dglc-HEX-1:5
21s:n-acetyl
22b:b-dgal-HEX-1:5
23b: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
11:6o(4+1)12d
12:12d(2+1)13n
13:12o(4+1)14d
14:14o(3+2)15d
15:15d(5+1)16n
16:14o(4+1)17d
17:17d(2+1)18n
18:5o(6+1)19d
19:19o(2+1)20d
20:20d(2+1)21n
21:20o(4+1)22d
22:1o(6+1)23d

GWS

freeEnd--?b1D-GlcNAc,p(--4b1D-GlcNAc,p--4b1Man(--3a1Man(--2b1D-GlcNAc,p--4b1D-Gal,p--6a2D-NeuAc,p)--4b1D-GlcNAc,p--4b1D-Gal,p(--3a2D-NeuAc,p)--4b1D-GalNAc,p)--6a1Man--2b1D-GlcNAc,p--4b1D-Gal,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)O)O)NC(=O)C)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)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)NC(=O)C)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[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

KBOHRNGIILPBDJ-UZXQEWFNSA-N

InCHI

InChI=1S/C112H184N8O81/c1-26-59(144)73(158)77(162)102(176-26)173-24-50-88(68(153)53(96(168)177-50)115-29(4)134)190-99-56(118-32(7)137)70(155)85(44(19-128)182-99)193-105-81(166)92(66(151)48(187-105)23-174-107-94(76(161)64(149)41(16-125)180-107)197-100-57(119-33(8)138)71(156)83(42(17-126)183-100)191-103-78(163)74(159)63(148)40(15-124)179-103)196-108-95(198-101-58(120-34(9)139)72(157)84(43(18-127)184-101)192-104-79(164)75(160)65(150)49(188-104)25-175-111(109(169)170)10-35(140)51(113-27(2)132)90(199-111)60(145)37(142)12-121)80(165)87(46(21-130)186-108)189-98-55(117-31(6)136)69(154)86(45(20-129)181-98)194-106-82(167)93(89(47(22-131)185-106)195-97-54(116-30(5)135)67(152)62(147)39(14-123)178-97)201-112(110(171)172)11-36(141)52(114-28(3)133)91(200-112)61(146)38(143)13-122/h26,35-108,121-131,140-168H,10-25H2,1-9H3,(H,113,132)(H,114,133)(H,115,134)(H,116,135)(H,117,136)(H,118,137)(H,119,138)(H,120,139)(H,169,170)(H,171,172)/t26-,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-,95-,96+,97-,98-,99-,100-,101-,102+,103-,104-,105-,106-,107-,108+,111+,112-/m0/s1