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N-acetyl-alpha-neuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-D-galactosamine

PropertiesImage
MNX_IDMNXM1107298 Image of MNXM1107298
referencechebi:156406
formulaC25H41N2O19
global charge-1
mol weight673.598
InChIKeyKMRCGPSUZRGVOV-RYGDDSFPSA-M
InChIInChI=1S/C25H42N2O19/c1-7(31)26-13-9(33)3-25(24(40)41,45-20(13)15(35)10(34)4-28)46-21-17(37)12(6-30)43-23(18(21)38)44-19-14(27-8(2)32)22(39)42-11(5-29)16(19)36/h9-23,28-30,33-39H,3-6H2,1-2H3,(H,26,31)(H,27,32)(H,40,41)/p-1/t9-,10+,11+,12+,13+,14+,15+,16-,17-,18+,19+,20+,21-,22?,23-,25-/m0/s1
SMILESCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)OC(O)[C@@H]3NC(C)=O)[C@@H]2O)(C(=O)[O-])C[C@@H]1O
MNX internals
InChI (mnx)InChI=1/C25H42N2O19/c1-7(31)26-13-9(33)3-25(24(40)41,45-20(13)15(35)10(34)4-28)46-21-17(37)12(6-30)43-23(18(21)38)44-19-14(27-8(2)32)22(39)42-11(5-29)16(19)36/h9-23,28-30,33-39H,3-6H2,1-2H3,(H,26,31)(H,27,32)(H,40,41)/t9-,10+,11+,12+,13+,14+,15+,16-,17-,18+,19+,20+,21-,22?,23-,25-/m0/s1 Image of MNXM1107298
SMILES (mnx)[CH3:1][C:7](=[N:26][C@@H:13]1[C@@H:9]([OH:33])[CH2:3][C@@:25]([C:24](=[O:40])[OH:41])([O:46][C@H:21]2[C@@H:17]([OH:37])[C@@H:12]([CH2:6][OH:30])[O:43][C@@H:23]([O:44][C@@H:19]3[C@@H:14]([N:27]=[C:8]([CH3:2])[OH:32])[CH:22]([OH:39])[O:42][C@H:11]([CH2:5][OH:29])[C@@H:16]3[OH:36])[C@@H:18]2[OH:38])[O:45][C@H:20]1[C@@H:15]([C@@H:10]([CH2:4][OH:28])[OH:34])[OH:35])[OH:31]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)1
in models (compartimentalized) 1
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:156406
chebi:156406
KMRCGPSUZRGVOV-RYGDDSFPSA-M 		N-acetyl-alpha-neuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-D-galactosamine
N-acetyl-alpha-neuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-D-galactosamine(1-)
alpha-NeuNAc-(2->3)-beta-D-Gal-(1->3)-D-GalNAc(1-)

CHEBI:61579
chebi:61579
KMRCGPSUZRGVOV-RYGDDSFPSA-N 		alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-D-GalpNAc
(Gal)1 (GalNAc)1 (Neu5Ac)1
5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulonosyl-(2->3)-beta-D-galactosyl-(1->3)-2-acetamido-2-deoxy-D-galactose
5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-D-galactopyranose
Neu5Acalpha(2-3)Galbeta(1-3)GalNAc
WURCS=2.0/3,3,2/[a2112h-1x_1-5_2*NCC/3=O][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3/a3-b1_b3-c2
alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-D-glucosamine
alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-D-GalNAc