Complex glycan structure

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No image
N-Linked / Complex (avg mass : 2518.3251)

3D structure from GLYCAM

Cross-references

GlyTouCan : G88382QE

GlyGen : G88382QE

ChEBI : 154355


Composition

Hex:7 HexNAc:6 dHex:1


IUPAC

Fuc(a1-3)[Gal(b1-4)]GlcNAc(b1-2)[Gal(b1-4)GlcNAc(b1-6)]Man(a1-6)[Gal(b1-4)GlcNAc(b1-2)[Gal(b1-4)GlcNAc(b1-4)]Man(a1-3)]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
10b:b-dglc-HEX-1:5
11s:n-acetyl
12b:b-dgal-HEX-1:5
13b:a-dman-HEX-1:5
14b:b-dglc-HEX-1:5
15s:n-acetyl
16b:a-lgal-HEX-1:5|6:d
17b:b-dgal-HEX-1:5
18b:b-dglc-HEX-1:5
19s:n-acetyl
20b:b-dgal-HEX-1:5
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
9:6o(4+1)10d
10:10d(2+1)11n
11:10o(4+1)12d
12:5o(6+1)13d
13:13o(2+1)14d
14:14d(2+1)15n
15:14o(3+1)16d
16:14o(4+1)17d
17:13o(6+1)18d
18:18d(2+1)19n
19:18o(4+1)20d

GWS

freeEnd--?b1D-GlcNAc,p--4b1D-GlcNAc,p--4b1Man(--3a1Man(--2b1D-GlcNAc,p--4b1D-Gal,p)--4b1D-GlcNAc,p--4b1D-Gal,p)--6a1Man(--2b1D-GlcNAc,p(--3a1L-Fuc,p)--4b1D-Gal,p)--6b1D-GlcNAc,p--4b1D-Gal,p$MONO,Und,0,0,freeEnd

Glycam

DGalpb1-4DGlcpNAcb1-2[DGalpb1-4DGlcpNAcb1-4]DManpa1-3[DGalpb1-4[LFucpa1-3]DGlcpNAcb1-2[DGalpb1-4DGlcpNAcb1-6]DManpa1-6]DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-OH

SMILES

C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)CO)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[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)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)O)O)O)O)NC(=O)C)O)CO[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)NC(=O)C)O)O)NC(=O)C)O)O)O

InCHI key

DTTJMSAYMBPQHO-AZNHFQONSA-N

InCHI

InChI=1S/C96H160N6O70/c1-21-47(120)59(132)65(138)89(148-21)169-79-46(102-27(7)119)88(158-38(18-113)78(79)168-93-69(142)63(136)51(124)31(11-106)153-93)171-81-64(137)52(125)39(19-146-84-42(98-23(3)115)55(128)73(33(13-108)154-84)164-90-66(139)60(133)48(121)28(8-103)150-90)161-95(81)147-20-40-53(126)80(71(144)94(160-40)167-76-36(16-111)155-85(43(57(76)130)99-24(4)116)162-72-32(12-107)149-83(145)41(54(72)127)97-22(2)114)170-96-82(172-87-45(101-26(6)118)58(131)75(35(15-110)157-87)166-92-68(141)62(135)50(123)30(10-105)152-92)70(143)77(37(17-112)159-96)163-86-44(100-25(5)117)56(129)74(34(14-109)156-86)165-91-67(140)61(134)49(122)29(9-104)151-91/h21,28-96,103-113,120-145H,8-20H2,1-7H3,(H,97,114)(H,98,115)(H,99,116)(H,100,117)(H,101,118)(H,102,119)/t21-,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+,84+,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96+/m0/s1