Search MNXref
 Feedback

alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)]-beta-D-GlcpNAc

PropertiesImage
MNX_IDMNXM102588 Image of MNXM102588
referencechebi:71594
formulaC42H69N3O32
global charge0
mol weight1128.003
InChIKeyMJLWBGNNRFKTKY-AAOFEPKHSA-N
InChIInChI=1S/C42H69N3O32/c1-11(51)43-21-14(54)4-41(39(65)66,74-31(21)24(58)16(56)6-46)76-34-26(60)18(8-48)70-37(28(34)62)72-30-20(10-50)69-36(64)23(45-13(3)53)33(30)73-38-29(63)35(27(61)19(9-49)71-38)77-42(40(67)68)5-15(55)22(44-12(2)52)32(75-42)25(59)17(57)7-47/h14-38,46-50,54-64H,4-10H2,1-3H3,(H,43,51)(H,44,52)(H,45,53)(H,65,66)(H,67,68)/t14-,15-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26-,27-,28+,29+,30+,31+,32+,33+,34-,35-,36+,37-,38-,41-,42-/m0/s1
SMILESCC(=O)N[C@@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@@H](CO)O[C@H]1O
MNX internals
InChI (mnx)InChI=1/C42H69N3O32/c1-11(51)43-21-14(54)4-41(39(65)66,74-31(21)24(58)16(56)6-46)76-34-26(60)18(8-48)70-37(28(34)62)72-30-20(10-50)69-36(64)23(45-13(3)53)33(30)73-38-29(63)35(27(61)19(9-49)71-38)77-42(40(67)68)5-15(55)22(44-12(2)52)32(75-42)25(59)17(57)7-47/h14-38,46-50,54-64H,4-10H2,1-3H3,(H,43,51)(H,44,52)(H,45,53)(H,65,66)(H,67,68)/t14-,15-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26-,27-,28+,29+,30+,31+,32+,33+,34-,35-,36+,37-,38-,41-,42-/m0/s1 Image of MNXM102588
SMILES (mnx)[CH3:1][C:11](=[N:43][C@@H:21]1[C@@H:14]([OH:54])[CH2:4][C@@:41]([C:39](=[O:65])[OH:66])([O:76][C@H:34]2[C@@H:26]([OH:60])[C@@H:18]([CH2:8][OH:48])[O:70][C@@H:37]([O:72][C@@H:30]3[C@@H:20]([CH2:10][OH:50])[O:69][C@@H:36]([OH:64])[C@H:23]([N:45]=[C:13]([CH3:3])[OH:53])[C@H:33]3[O:73][C@H:38]3[C@H:29]([OH:63])[C@@H:35]([O:77][C@:42]4([C:40](=[O:67])[OH:68])[CH2:5][C@H:15]([OH:55])[C@@H:22]([N:44]=[C:12]([CH3:2])[OH:52])[C@H:32]([C@@H:25]([C@@H:17]([CH2:7][OH:47])[OH:57])[OH:59])[O:75]4)[C@@H:27]([OH:61])[C@@H:19]([CH2:9][OH:49])[O:71]3)[C@@H:28]2[OH:62])[O:74][C@H:31]1[C@@H:24]([C@@H:16]([CH2:6][OH:46])[OH:56])[OH:58])[OH:51]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)0
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:71594
chebi:71594
MJLWBGNNRFKTKY-AAOFEPKHSA-N 		alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)]-beta-D-GlcpNAc
5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranose
N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->3)-[N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosamine
Neu5Aca2-3Galb1-4(Neu5Aca2-3Galb1-3)GlcNAcb
Neu5Acalpha2-3Galbeta1-3(Neu5Acalpha2-3Galbeta1-4)GlcNAcbeta
O-5-(acetylamino)-3,5-dideoxy-D-glycero-alpha-D-galacto-2-nonulopyranonosyl-(2->3)-O-beta-D-galactopyranosyl-(1->3)-O-[O-5-(acetylamino)-3,5-dideoxy-D-glycero-alpha-D-galacto-2-nonulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)]-2-(acetylamino)-2-deoxy-beta-D-glucopyranose
WURCS=2.0/3,5,4/[a2122h-1b_1-5_2*NCC/3=O][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3-2-3/a3-b1_a4-d1_b3-c2_d3-e2
alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-[alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)]-beta-D-GlcNAc
beta-D-glucopyranose, O-5-(acetylamino)-3,5-dideoxy-D-glycero-alpha-D-galacto-2-nonulopyranonosyl-(2->3)-O-beta-D-galactopyranosyl-(1->3)-O-[O-5-(acetylamino)-3,5-dideoxy-D-glycero-alpha-D-galacto-2-nonulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)]-2-(acetylamino)-2-deoxy-