Complex glycan structure

Cross-references

GlyTouCan : G50427EN

GlyGen : G50427EN

ChEBI : 151944

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Composition

Hex:5 HexNAc:4 dHex:1 NeuAc:3

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IUPAC

NeuAc(a2-3)Gal(b1-3)[NeuAc(a2-6)]GlcNAc(b1-2)Man(a1-3)[NeuAc(a2-3)Gal(b1-3)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-dgro-dgal-NON-2:6|1:a|2:keto|3:d
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(3+1)9d
9:9o(3+2)10d
10:10d(5+1)11n
11:7o(6+2)12d
12:12d(5+1)13n
13:5o(6+1)14d
14:14o(2+1)15d
15:15d(2+1)16n
16:15o(3+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(--3b1D-Gal,p--3a2D-NeuAc,p)--6a2D-NeuAc,p)--6a1Man--2b1D-GlcNAc,p--3b1D-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)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)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[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[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)NC(=O)C)O)O)NC(=O)C)O)O)O

InCHI key

PPUAJTCYTLCVDV-URSGAEJOSA-N

InCHI

InChI=1S/C101H165N7O74/c1-24-54(131)67(144)70(147)90(161-24)158-22-46-75(65(142)50(86(151)162-46)105-28(5)121)171-87-51(106-29(6)122)66(143)74(43(20-117)168-87)172-91-71(148)81(64(141)44(170-91)21-159-94-84(68(145)58(135)38(15-112)166-94)176-88-52(107-30(7)123)76(60(137)40(17-114)163-88)173-92-72(149)82(61(138)41(18-115)164-92)181-100(97(154)155)10-33(126)48(103-26(3)119)79(179-100)56(133)36(129)13-110)175-95-85(69(146)59(136)39(16-113)167-95)177-89-53(108-31(8)124)77(63(140)45(169-89)23-160-99(96(152)153)9-32(125)47(102-25(2)118)78(178-99)55(132)35(128)12-109)174-93-73(150)83(62(139)42(19-116)165-93)182-101(98(156)157)11-34(127)49(104-27(4)120)80(180-101)57(134)37(130)14-111/h24,32-95,109-117,125-151H,9-23H2,1-8H3,(H,102,118)(H,103,119)(H,104,120)(H,105,121)(H,106,122)(H,107,123)(H,108,124)(H,152,153)(H,154,155)(H,156,157)/t24-,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-,95+,99+,100-,101-/m0/s1