Core 2 glycan structure

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O-Linked / Core 2 (avg mass : 2062.9088)

3D structure from GLYCAM

Cross-references

GlyTouCan : G13863XN

GlyGen : G13863XN

ChEBI : 147498


Composition

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


IUPAC

Fuc(a1-2)Gal(b1-3)[Fuc(a1-4)]GlcNAc(b1-3)Gal(b1-4)GlcNAc(b1-3)Gal(b1-4)GlcNAc(b1-6)[NeuAc(a2-3)Gal(b1-3)]GalNAc

GlycoCT

RES
1b:a-dgal-HEX-1:5
2s:n-acetyl
3b:b-dgal-HEX-1:5
4b:a-dgro-dgal-NON-2:6|1:a|2:keto|3:d
5s:n-acetyl
6b:b-dglc-HEX-1:5
7s:n-acetyl
8b:b-dgal-HEX-1:5
9b:b-dglc-HEX-1:5
10s:n-acetyl
11b:b-dgal-HEX-1:5
12b:b-dglc-HEX-1:5
13s:n-acetyl
14b:b-dgal-HEX-1:5
15b:a-lgal-HEX-1:5|6:d
16b:a-lgal-HEX-1:5|6:d
LIN
1:1d(2+1)2n
2:1o(3+1)3d
3:3o(3+2)4d
4:4d(5+1)5n
5:1o(6+1)6d
6:6d(2+1)7n
7:6o(4+1)8d
8:8o(3+1)9d
9:9d(2+1)10n
10:9o(4+1)11d
11:11o(3+1)12d
12:12d(2+1)13n
13:12o(3+1)14d
14:14o(2+1)15d
15:12o(4+1)16d

GWS

freeEnd--?a1D-GalNAc,p(--3b1D-Gal,p--3a2D-NeuAc,p)--6b1D-GlcNAc,p--4b1D-Gal,p--3b1D-GlcNAc,p--4b1D-Gal,p--3b1D-GlcNAc,p(--3b1D-Gal,p--2a1L-Fuc,p)--4a1L-Fuc,p$MONO,Und,0,0,freeEnd

SMILES

C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O[C@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)C)O)O)O)NC(=O)C)O[C@H]5[C@H]([C@H](O[C@H]([C@@H]5O)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)NC(=O)C)O[C@H]7[C@H]([C@H](O[C@H]([C@@H]7O)O[C@@H]8[C@H](O[C@H]([C@@H]([C@H]8O)NC(=O)C)OC[C@@H]9[C@@H]([C@@H]([C@H]([C@H](O9)O)NC(=O)C)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)O)CO)CO)O)CO)CO)O)CO)O)O)O

InCHI key

LOQVGJCCZZJKQE-PBFABTSRSA-N

InCHI

InChI=1S/C79H131N5O57/c1-18-40(100)50(110)53(113)72(122-18)134-60-33(16-92)131-71(39(84-24(7)97)63(60)136-77-67(52(112)43(103)27(10-86)128-77)139-73-54(114)51(111)41(101)19(2)123-73)138-65-45(105)29(12-88)126-75(56(65)116)133-59-32(15-91)130-70(37(49(59)109)82-22(5)95)137-64-44(104)28(11-87)125-74(55(64)115)132-58-31(14-90)129-69(36(48(58)108)81-21(4)94)121-17-34-47(107)61(38(68(118)124-34)83-23(6)96)135-76-57(117)66(46(106)30(13-89)127-76)141-79(78(119)120)8-25(98)35(80-20(3)93)62(140-79)42(102)26(99)9-85/h18-19,25-77,85-92,98-118H,8-17H2,1-7H3,(H,80,93)(H,81,94)(H,82,95)(H,83,96)(H,84,97)(H,119,120)/t18-,19-,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-,72-,73-,74-,75-,76-,77-,79-/m0/s1