Complex glycan structure

Cross-references

GlyTouCan : G78030KJ

GlyGen : G78030KJ

ChEBI : 153921

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Composition

Hex:6 HexNAc:5 NeuAc:3

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IUPAC

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

GWS

freeEnd--?b1D-GlcNAc,p--4b1D-GlcNAc,p--4b1Man(--3a1Man(--2b1D-GlcNAc,p--4b1D-Gal,p--3a2D-NeuAc,p)--4b1D-GlcNAc,p--4b1D-Gal,p--3a2D-NeuAc,p)--6a1Man--2b1D-GlcNAc,p--4b1D-Gal,p--3a2D-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)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@@H]4[C@H](O[C@@H]([C@H]([C@H]4O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O[C@@]7(C[C@@H]([C@H]([C@@H](O7)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)NC(=O)C)O[C@H]8[C@@H]([C@H](O[C@H]([C@H]8O)O[C@@H]9[C@H](O[C@H]([C@@H]([C@H]9O)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)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)NC(=O)C)O)CO)CO)CO)O)O

InCHI key

ZHWHCAFKTMDLLM-GYRAEVRHSA-N

InCHI

InChI=1S/C109H178N8O80/c1-26(131)110-51-34(139)9-107(104(165)166,192-84(51)59(145)37(142)12-118)195-88-63(149)41(16-122)173-99(75(88)161)186-80-46(21-127)178-95(56(69(80)155)115-31(6)136)184-83-49(24-130)181-103(92(73(83)159)191-97-58(117-33(8)138)71(157)82(48(23-129)180-97)188-101-77(163)90(65(151)43(18-124)175-101)197-109(106(169)170)11-36(141)53(112-28(3)133)86(194-109)61(147)39(144)14-120)189-87-66(152)50(182-98(74(87)160)185-79-45(20-126)177-94(55(68(79)154)114-30(5)135)183-78-44(19-125)172-93(164)54(67(78)153)113-29(4)134)25-171-102-91(72(158)62(148)40(15-121)176-102)190-96-57(116-32(7)137)70(156)81(47(22-128)179-96)187-100-76(162)89(64(150)42(17-123)174-100)196-108(105(167)168)10-35(140)52(111-27(2)132)85(193-108)60(146)38(143)13-119/h34-103,118-130,139-164H,9-25H2,1-8H3,(H,110,131)(H,111,132)(H,112,133)(H,113,134)(H,114,135)(H,115,136)(H,116,137)(H,117,138)(H,165,166)(H,167,168)(H,169,170)/t34-,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-,97-,98-,99-,100-,101-,102-,103+,107-,108-,109-/m0/s1