Lactose glycan structure

Cross-references

GlyTouCan : G40737EA

GlyGen : G40737EA

ChEBI : 150209

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Composition

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

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IUPAC

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

GlycoCT

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

GWS

freeEnd--??1D-Glc,p--4b1D-Gal,p(--3b1D-GlcNAc,p(--3b1D-Gal,p--3a2D-NeuAc,p)--4a1L-Fuc,p)--6b1D-GlcNAc,p--4b1D-Gal,p--6a2D-NeuAc,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[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)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](OC([C@@H]([C@H]6O)O)O)CO)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO[C@@]9(C[C@@H]([C@H]([C@@H](O9)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)O)NC(=O)C)O)CO)O)O)O

InCHI key

SLMLORKUIQOUBY-WEOPPSNISA-N

InCHI

InChI=1S/C68H112N4O51/c1-16-35(87)42(94)46(98)61(109-16)118-52-28(13-78)113-60(34(72-20(5)82)55(52)119-64-49(101)57(39(91)25(10-75)111-64)123-68(66(105)106)7-22(84)32(70-18(3)80)54(122-68)37(89)24(86)9-74)120-56-40(92)29(114-63(48(56)100)117-51-26(11-76)110-58(102)45(97)44(51)96)14-107-59-33(71-19(4)81)41(93)50(27(12-77)112-59)116-62-47(99)43(95)38(90)30(115-62)15-108-67(65(103)104)6-21(83)31(69-17(2)79)53(121-67)36(88)23(85)8-73/h16,21-64,73-78,83-102H,6-15H2,1-5H3,(H,69,79)(H,70,80)(H,71,81)(H,72,82)(H,103,104)(H,105,106)/t16-,21-,22-,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-,67+,68-/m0/s1