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alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc6S

PropertiesImage
MNX_IDMNXM102598 Image of MNXM102598
referencechebi:71628
formulaC31H52N2O26S
global charge0
mol weight900.812
InChIKeyXPOHDUXJYBKJGT-UQTBNESHSA-N
InChIInChI=1S/C31H52N2O26S/c1-8-17(40)20(43)21(44)28(53-8)57-25-16(33-10(3)37)27(46)54-14(7-52-60(49,50)51)23(25)56-29-22(45)26(19(42)13(6-35)55-29)59-31(30(47)48)4-11(38)15(32-9(2)36)24(58-31)18(41)12(39)5-34/h8,11-29,34-35,38-46H,4-7H2,1-3H3,(H,32,36)(H,33,37)(H,47,48)(H,49,50,51)/t8-,11-,12+,13+,14+,15+,16+,17+,18+,19-,20+,21-,22+,23+,24+,25+,26-,27+,28-,29-,31-/m0/s1
SMILESCC(=O)N[C@@H]1[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[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](COS(=O)(=O)O)O[C@H]1O
MNX internals
InChI (mnx)InChI=1/C31H52N2O26S/c1-8-17(40)20(43)21(44)28(53-8)57-25-16(33-10(3)37)27(46)54-14(7-52-60(49,50)51)23(25)56-29-22(45)26(19(42)13(6-35)55-29)59-31(30(47)48)4-11(38)15(32-9(2)36)24(58-31)18(41)12(39)5-34/h8,11-29,34-35,38-46H,4-7H2,1-3H3,(H,32,36)(H,33,37)(H,47,48)(H,49,50,51)/t8-,11-,12+,13+,14+,15+,16+,17+,18+,19-,20+,21-,22+,23+,24+,25+,26-,27+,28-,29-,31-/m0/s1 Image of MNXM102598
SMILES (mnx)[CH3:1][C@H:8]1[C@@H:17]([OH:40])[C@@H:20]([OH:43])[C@H:21]([OH:44])[C@H:28]([O:57][C@@H:25]2[C@@H:16]([N:33]=[C:10]([CH3:3])[OH:37])[C@H:27]([OH:46])[O:54][C@H:14]([CH2:7][O:52][S:60]([OH:49])(=[O:50])=[O:51])[C@H:23]2[O:56][C@H:29]2[C@H:22]([OH:45])[C@@H:26]([O:59][C@:31]3([C:30](=[O:47])[OH:48])[CH2:4][C@H:11]([OH:38])[C@@H:15]([N:32]=[C:9]([CH3:2])[OH:36])[C@H:24]([C@@H:18]([C@@H:12]([CH2:5][OH:34])[OH:39])[OH:41])[O:58]3)[C@@H:19]([OH:42])[C@@H:13]([CH2:6][OH:35])[O:55]2)[O:53]1
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:71628
chebi:71628
XPOHDUXJYBKJGT-UQTBNESHSA-N 		alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc6S
5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-6-O-sulfo-beta-D-glucopyranose
5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-[alpha-L-fucopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-6-O-sulfo-D-glucopyranose
Neu5Aca2-3Galb1-4(Fuca1-3)(6S)GlcNAcb
Neu5Acalpha2-3Galbeta1-4(Fucalpha1-3)(6OSO3)GlcNAcbeta
O-5-(acetylamino)-3,5-dideoxy-D-glycero-alpha-D-galacto-2-nonulopyranonosyl-(2->3)-O-beta-D-galactopyranosyl-(1->4)-O-[6-deoxy-alpha-L-galactopyranosyl-(1->3)]-2-(acetylamino)-2-deoxy-beta-D-glucopyranose, 6-(hydrogen sulfate)
WURCS=2.0/4,4,3/[a2122h-1b_1-5_2*NCC/3=O_6*OSO/3=O/3=O][a1221m-1a_1-5][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3-4/a3-b1_a4-c1_c3-d2
alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-6O-sulfo-beta-D-glucosamine
alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc6S

CHEBI:148604
chebi:148604
XPOHDUXJYBKJGT-KRAHZTDDSA-N 		(2S,4S,5R,6R)-5-Acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R)-5-acetamido-6-hydroxy-2-(sulfooxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosylonic acid-(2->3)-beta-D-galacto-hexopyranosyl-(1->4)-[6-deoxy-alpha-L-galacto-hexopyranosyl-(1->3)]-2-acetamido-2-deoxy-6-O-sulfo-D-gluco-hexopyranose
NeuAc(a2-3)Gal(b1-4)[Fuc(a1-3)]GlcNAc6S
WURCS=2.0/4,4,3/[a2122h-1x_1-5_2*NCC/3=O_6*OSO/3=O/3=O][a1221m-1a_1-5][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3-4/a3-b1_a4-c1_c3-d2