Complex glycan structure

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No image
N-Linked / Complex (avg mass : 2225.0512)

3D structure from GLYCAM

Cross-references

GlyTouCan : G79556AB

GlyGen : G79556AB

ChEBI : 154316


Composition

Hex:5 HexNAc:4 dHex:2 NeuAc:1


IUPAC

NeuAc(a2-3)Gal(b1-4)GlcNAc(b1-2)Man(a1-6)[Fuc(a1-3)[Gal(b1-4)]GlcNAc(b1-2)Man(a1-3)]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:a-lgal-HEX-1:5|6:d
10b:b-dgal-HEX-1:5
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
17b: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
9:7o(4+1)10d
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
16:1o(6+1)17d

GWS

freeEnd--?b1D-GlcNAc,p(--4b1D-GlcNAc,p--4b1Man(--3a1Man--2b1D-GlcNAc,p(--3a1L-Fuc,p)--4b1D-Gal,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)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)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)C)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O)O

InCHI key

OKEGQRHNCQBQES-SRXUHLFISA-N

InCHI

InChI=1S/C85H141N5O62/c1-19-42(106)53(117)58(122)77(132-19)130-18-36-65(50(114)38(73(127)134-36)87-22(4)100)143-74-39(88-23(5)101)51(115)63(32(14-96)139-74)144-80-61(125)69(148-83-72(57(121)47(111)30(12-94)138-83)150-76-41(90-25(7)103)68(147-78-59(123)54(118)43(107)20(2)133-78)66(34(16-98)141-76)146-79-60(124)55(119)45(109)28(10-92)135-79)49(113)35(142-80)17-131-82-71(56(120)46(110)29(11-93)137-82)149-75-40(89-24(6)102)52(116)64(33(15-97)140-75)145-81-62(126)70(48(112)31(13-95)136-81)152-85(84(128)129)8-26(104)37(86-21(3)99)67(151-85)44(108)27(105)9-91/h19-20,26-83,91-98,104-127H,8-18H2,1-7H3,(H,86,99)(H,87,100)(H,88,101)(H,89,102)(H,90,103)(H,128,129)/t19-,20-,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-,72-,73+,74-,75-,76-,77+,78-,79-,80-,81-,82-,83+,85-/m0/s1