Complex glycan structure

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No image
N-Linked / Complex (avg mass : 2012.8294)

3D structure from GLYCAM

Cross-references

GlyTouCan : G94047VH

GlyGen : G94047VH

ChEBI : 155740


Composition

Hex:5 HexNAc:4 NeuAc:1 Su:1


IUPAC

HSO3(-3)Gal(b1-4)GlcNAc(b1-2)Man(a1-3)[NeuAc(a2-3)Gal(b1-4)GlcNAc(b1-2)Man(a1-6)]Man(b1-4)GlcNAc(b1-4)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:sulfate
11b:a-dman-HEX-1:5
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
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+1)10n
10:5o(6+1)11d
11:11o(2+1)12d
12:12d(2+1)13n
13:12o(4+1)14d
14:14o(3+2)15d
15:15d(5+1)16n

GWS

freeEnd--?b1D-GlcNAc,p--4b1D-GlcNAc,p--4b1D-Man,p(--3a1D-Man,p--2b1D-GlcNAc,p--4b1D-Gal,p--3?1S)--6a1D-Man,p--2b1D-GlcNAc,p--4b1D-Gal,p--3a2D-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)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@@H]([C@H](O[C@@H]4OC[C@@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)NC(=O)C)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)NC(=O)C)O)CO)CO)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)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)OS(=O)(=O)O)O)O)NC(=O)C)O)CO)O)O)CO)CO)O)O

InCHI key

QVDWBDQRRHDADU-JYPDAGSWSA-N

InCHI

InChI=1S/C73H121N5O57S/c1-17(88)74-33-22(93)6-73(72(111)112,133-57(33)38(95)23(94)7-79)134-59-41(98)26(10-82)118-68(51(59)108)128-55-30(14-86)123-65(36(46(55)103)77-20(4)91)131-61-48(105)39(96)24(8-80)120-70(61)116-16-32-43(100)58(50(107)67(125-32)127-54-29(13-85)122-64(35(45(54)102)76-19(3)90)126-53-28(12-84)117-63(110)34(44(53)101)75-18(2)89)130-71-62(49(106)40(97)25(9-81)121-71)132-66-37(78-21(5)92)47(104)56(31(15-87)124-66)129-69-52(109)60(135-136(113,114)115)42(99)27(11-83)119-69/h22-71,79-87,93-110H,6-16H2,1-5H3,(H,74,88)(H,75,89)(H,76,90)(H,77,91)(H,78,92)(H,111,112)(H,113,114,115)/t22-,23+,24+,25+,26+,27+,28+,29+,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+,73-/m0/s1