Core 1 glycan structure

Cross-references

GlyTouCan : G09480OP

GlyGen : G09480OP

ChEBI : 146995

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Composition

Hex:1 HexNAc:1 NeuAc:3

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IUPAC

NeuAc(a2-8)NeuAc(a2-3)Gal(b1-3)[NeuAc(a2-6)]GalNAc

GlycoCT

RES
1b:x-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:a-dgro-dgal-NON-2:6|1:a|2:keto|3:d
7s:n-acetyl
8b:a-dgro-dgal-NON-2:6|1:a|2:keto|3:d
9s:n-acetyl
LIN
1:1d(2+1)2n
2:1o(3+1)3d
3:3o(3+2)4d
4:4d(5+1)5n
5:4o(8+2)6d
6:6d(5+1)7n
7:1o(6+2)8d
8:8d(5+1)9n

GWS

freeEnd--?a1D-GalNAc,p(--3b1D-Gal,p--3a2D-NeuAc,p--8a2D-NeuAc,p)--6a2D-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)OC[C@@H]2[C@@H]([C@@H]([C@H](C(O2)O)NC(=O)C)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)O)O

InCHI key

NYRMVFJGMWTRES-NGHGGQNSSA-N

InCHI

InChI=1S/C47H76N4O35/c1-13(56)48-25-17(60)5-45(42(72)73,83-36(25)29(65)20(63)8-52)78-12-24-33(69)35(28(40(71)79-24)51-16(4)59)81-41-34(70)39(31(67)22(10-54)80-41)86-47(44(76)77)7-19(62)27(50-15(3)58)38(85-47)32(68)23(11-55)82-46(43(74)75)6-18(61)26(49-14(2)57)37(84-46)30(66)21(64)9-53/h17-41,52-55,60-71H,5-12H2,1-4H3,(H,48,56)(H,49,57)(H,50,58)(H,51,59)(H,72,73)(H,74,75)(H,76,77)/t17-,18-,19-,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31-,32+,33-,34+,35+,36+,37+,38+,39-,40?,41-,45+,46+,47-/m0/s1