Complex glycan structure

Cross-references

GlyTouCan : G97674NY

GlyGen : G97674NY

ChEBI : 155246

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Composition

Hex:6 HexNAc:5 dHex:1 NeuAc:3

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IUPAC

NeuAc(a2-3)Gal(b1-4)[Fuc(a1-3)]GlcNAc(b1-4)[NeuAc(a2-6)Gal(b1-4)GlcNAc(b1-2)]Man(a1-3)[NeuAc(a2-6)Gal(b1-4)GlcNAc(b1-2)Man(a1-6)]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:a-dgro-dgal-NON-2:6|1:a|2:keto|3:d
11s:n-acetyl
12b:b-dglc-HEX-1:5
13s:n-acetyl
14b:a-lgal-HEX-1:5|6:d
15b:b-dgal-HEX-1:5
16b:a-dgro-dgal-NON-2:6|1:a|2:keto|3:d
17s:n-acetyl
18b:a-dman-HEX-1:5
19b:b-dglc-HEX-1:5
20s:n-acetyl
21b:b-dgal-HEX-1:5
22b:a-dgro-dgal-NON-2:6|1:a|2:keto|3:d
23s:n-acetyl
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
9:9o(6+2)10d
10:10d(5+1)11n
11:6o(4+1)12d
12:12d(2+1)13n
13:12o(3+1)14d
14:12o(4+1)15d
15:15o(3+2)16d
16:16d(5+1)17n
17:5o(6+1)18d
18:18o(2+1)19d
19:19d(2+1)20n
20:19o(4+1)21d
21:21o(6+2)22d
22:22d(5+1)23n

GWS

freeEnd--?b1D-GlcNAc,p--4b1D-GlcNAc,p--4b1Man(--3a1Man(--2b1D-GlcNAc,p--4b1D-Gal,p--6a2D-NeuAc,p)--4b1D-GlcNAc,p(--3a1L-Fuc,p)--4b1D-Gal,p--3a2D-NeuAc,p)--6a1Man--2b1D-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]([C@@H](O[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)CO)O[C@@H]5[C@H](O[C@@H]([C@H]([C@H]5O)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[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)O)O)NC(=O)C)O[C@H]9[C@@H]([C@H](O[C@H]([C@H]9O)O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O)NC(=O)C)O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O)NC(=O)C)O)CO)CO)CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)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[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)O)O)NC(=O)C)O)CO)NC(=O)C)O)O)O

InCHI key

OPTISYGTZHKTDS-HVFIPWDLSA-N

InCHI

InChI=1S/C115H188N8O84/c1-27-61(149)74(162)78(166)103(182-27)200-93-60(123-35(9)142)102(189-49(23-134)89(93)199-107-83(171)95(68(156)43(17-128)184-107)207-115(112(177)178)12-38(145)55(118-30(4)137)92(206-115)64(152)41(148)15-126)195-88-48(22-133)190-109(97(81(88)169)203-101-59(122-34(8)141)73(161)86(46(20-131)188-101)197-105-80(168)76(164)67(155)52(193-105)26-181-114(111(175)176)11-37(144)54(117-29(3)136)91(205-114)63(151)40(147)14-125)201-94-69(157)50(191-106(82(94)170)198-87-47(21-132)186-99(57(71(87)159)120-32(6)139)194-84-44(18-129)183-98(172)56(70(84)158)119-31(5)138)24-179-108-96(77(165)65(153)42(16-127)185-108)202-100-58(121-33(7)140)72(160)85(45(19-130)187-100)196-104-79(167)75(163)66(154)51(192-104)25-180-113(110(173)174)10-36(143)53(116-28(2)135)90(204-113)62(150)39(146)13-124/h27,36-109,124-134,143-172H,10-26H2,1-9H3,(H,116,135)(H,117,136)(H,118,137)(H,119,138)(H,120,139)(H,121,140)(H,122,141)(H,123,142)(H,173,174)(H,175,176)(H,177,178)/t27-,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-,97-,98+,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109+,113+,114+,115-/m0/s1