1.0 2016-09-30 23:24:12 UTC 2020-04-22 15:18:06 UTC BMDB0006612 BMDB06612 Monofucosyllacto-N-hexaose monofucosyllacto-N-Hexaose III O-6-Deoxy-alpha-L-galactopyranosyl-(1->3)-O-[beta-D-galactopyranosyl-(1->4)]-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->6)-O-[O-beta-D-galactopyranosyl-(1->6)-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)]-O-beta-D-galactopyranosyl-(1->4)- D-glucose O-6-Deoxy-alpha-L-galactopyranosyl-(1->3)-O-[beta-delta-galactopyranosyl-(1->4)]-O-2-(acetylamino)-2-deoxy-beta-delta-glucopyranosyl-(1->6)-O-[O-beta-delta-galactopyranosyl-(1->6)-2-(acetylamino)-2-deoxy-beta-delta-glucopyranosyl-(1->3)]-O-beta-delta-galactopyranosyl-(1->4)- D-glucose monofuco-lacto-N-Hexaose N-[(1R,2R,3R,4R,6R)-6-{[(2R,3R,4R,5R,6R)-3,5-dihydroxy-4-{[(2S,3R,5S,6R)-5-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-2-yl]peroxy}-4-(hydroxymethyl)-3-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}cyclohexyl]ethanimidate C46H78N2O35 1219.1039 1218.438512276 N-[(1R,2R,3R,4R,6R)-6-{[(2R,3R,4R,5R,6R)-4-{[(2S,3R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-2-yl]peroxy}-4-(hydroxymethyl)-3-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}cyclohexyl]acetamide N-[(1R,2R,3R,4R,6R)-6-{[(2R,3R,4R,5R,6R)-4-{[(2S,3R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-2-yl]peroxy}-4-(hydroxymethyl)-3-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}cyclohexyl]acetamide 96656-34-7 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@@H](C[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)OO[C@H]2O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)C(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O InChI=1S/C46H78N2O35/c1-11-23(59)28(64)31(67)42(72-11)79-39-21(47-12(2)55)17(4-14(5-49)36(39)76-43-32(68)29(65)25(61)18(8-52)74-43)82-83-46-35(71)40(34(70)45(81-46)77-37(16(58)7-51)24(60)15(57)6-50)80-41-22(48-13(3)56)38(27(63)20(10-54)73-41)78-44-33(69)30(66)26(62)19(9-53)75-44/h6,11,14-46,49,51-54,57-71H,4-5,7-10H2,1-3H3,(H,47,55)(H,48,56)/t11-,14+,15-,16+,17+,18+,19+,20+,21-,22+,23+,24+,25-,26-,27+,28+,29-,30-,31-,32+,33+,34+,35+,36+,37+,38?,39+,40+,41-,42-,43-,44-,45+,46+/m0/s1 GKEWHGPIQCSUCC-JJGOEJEFSA-N belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Oligosaccharides Acetals Alkyl glycosides Alpha-hydroxyaldehydes Beta-hydroxy aldehydes Carboximidic acids Cyclitols and derivatives Dialkyl peroxides Hydrocarbon derivatives N-acyl-alpha-hexosamines O-glycosyl compounds Organonitrogen compounds Organopnictogen compounds Oxacyclic compounds Oxanes Polyols Primary alcohols Propargyl-type 1,3-dipolar organic compounds Secondary alcohols Acetal Alcohol Aldehyde Aliphatic heteromonocyclic compound Alkyl glycoside Alpha-hydroxyaldehyde Beta-hydroxy aldehyde Carbonyl group Carboximidic acid Carboximidic acid derivative Cyclitol or derivatives Dialkyl peroxide Fatty acyl Fatty acyl glycoside Glycosyl compound Hydrocarbon derivative N-acyl-alpha-hexosamine O-glycosyl compound Oligosaccharide Organic 1,3-dipolar compound Organic nitrogen compound Organic oxide Organoheterocyclic compound Organonitrogen compound Organopnictogen compound Oxacycle Oxane Polyol Primary alcohol Propargyl-type 1,3-dipolar organic compound Secondary alcohol Aliphatic heteromonocyclic compounds Solid logp -2.07 ALOGPS logs -1.09 ALOGPS logp -13 ChemAxon pka_strongest_acidic 11.3 ChemAxon pka_strongest_basic -3.9 ChemAxon iupac N-[(1R,2R,3R,4R,6R)-6-{[(2R,3R,4R,5R,6R)-4-{[(2S,3R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-2-yl]peroxy}-4-(hydroxymethyl)-3-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}cyclohexyl]acetamide ChemAxon average_mass 1219.1039 ChemAxon mono_mass 1218.438512276 ChemAxon smiles C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@@H](C[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)OO[C@H]2O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)C(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O ChemAxon formula C46H78N2O35 ChemAxon inchi InChI=1S/C46H78N2O35/c1-11-23(59)28(64)31(67)42(72-11)79-39-21(47-12(2)55)17(4-14(5-49)36(39)76-43-32(68)29(65)25(61)18(8-52)74-43)82-83-46-35(71)40(34(70)45(81-46)77-37(16(58)7-51)24(60)15(57)6-50)80-41-22(48-13(3)56)38(27(63)20(10-54)73-41)78-44-33(69)30(66)26(62)19(9-53)75-44/h6,11,14-46,49,51-54,57-71H,4-5,7-10H2,1-3H3,(H,47,55)(H,48,56)/t11-,14+,15-,16+,17+,18+,19+,20+,21-,22+,23+,24+,25-,26-,27+,28+,29-,30-,31-,32+,33+,34+,35+,36+,37+,38?,39+,40+,41-,42-,43-,44-,45+,46+/m0/s1 ChemAxon inchikey GKEWHGPIQCSUCC-JJGOEJEFSA-N ChemAxon polar_surface_area 590.63 ChemAxon refractivity 252.37 ChemAxon polarizability 114.49 ChemAxon rotatable_bond_count 24 ChemAxon acceptor_count 35 ChemAxon donor_count 22 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 6 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 304867 Specdb::MsMs 304868 Specdb::MsMs 304869 Specdb::MsMs 348193 Specdb::MsMs 348194 Specdb::MsMs 348195 Specdb::MsMs 2797079 Specdb::MsMs 2797080 Specdb::MsMs 2797081 Specdb::MsMs 2881559 Specdb::MsMs 2881560 Specdb::MsMs 2881561 Specdb::NmrOneD 88192 Specdb::NmrOneD 88193 Specdb::NmrOneD 88194 Specdb::NmrOneD 88195 Specdb::NmrOneD 88196 Specdb::NmrOneD 88197 Specdb::NmrOneD 88198 Specdb::NmrOneD 88199 Specdb::NmrOneD 88200 Specdb::NmrOneD 88201 Specdb::NmrOneD 88202 Specdb::NmrOneD 88203 Specdb::NmrOneD 88204 Specdb::NmrOneD 88205 Specdb::NmrOneD 88206 Specdb::NmrOneD 88207 Specdb::NmrOneD 88208 Specdb::NmrOneD 88209 Specdb::NmrOneD 88210 Specdb::NmrOneD 88211 112048 FDB024004 126017 88463