1.0 2011-04-06 22:13:46 UTC 2015-07-21 06:56:06 UTC FDB021784 N-Acetylgalactosaminyl lactose A trisaccharide obtained from bovine colostrum a-D-GalNAc-(1->3)-b-D-gal-(1->4)-b-D-glc alpha-3-N-acetylgalactosaminyllactose alpha-D-GalNAc-(1->3)-beta-D-gal-(1->4)-beta-D-glc AlphaGalNAc(1->3)betagal(1->4)betaglc N-Acetyl-a-D-galactosaminyl-(1->3)-b-D-galactosyl-(1->4)-b-D-glucose N-Acetyl-alpha-D-galactosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucose N-Acetyl-α-D-galactosaminyl-(1->3)-β-D-galactosyl-(1->4)-β-D-glucose α-D-galnac-(1->3)-β-D-gal-(1->4)-β-D-glc C20H35NO16 545.489 545.195584077 N-[(2R,3R,4R,5R,6R)-2-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-4-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide αGalNAc(1->3)βGal(1->4)βGlc CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@@H]1O InChI=1S/C20H35NO16/c1-5(25)21-9-12(28)10(26)6(2-22)34-19(9)37-17-11(27)7(3-23)35-20(15(17)31)36-16-8(4-24)33-18(32)14(30)13(16)29/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10+,11+,12-,13-,14-,15-,16-,17+,18-,19-,20+/m1/s1 CRTJRHPGCOAOQC-LXLNFFGNSA-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. Oligosaccharides Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aliphatic heteromonocyclic compounds Acetals Acetamides Carbonyl compounds Hemiacetals Hydrocarbon derivatives N-acyl-alpha-hexosamines O-glycosyl compounds Organic oxides Organonitrogen compounds Organopnictogen compounds Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Secondary carboxylic acid amides Acetal Acetamide Alcohol Aliphatic heteromonocyclic compound Carbonyl group Carboxamide group Carboxylic acid derivative Glycosyl compound Hemiacetal Hydrocarbon derivative N-acyl-alpha-hexosamine O-glycosyl compound Oligosaccharide Organic nitrogen compound Organic oxide Organoheterocyclic compound Organonitrogen compound Organopnictogen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Secondary carboxylic acid amide alpha-D-GalpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp logp -2.62 ALOGPS logs -0.29 ALOGPS solubility 2.77e+02 g/l ALOGPS logp -6.8 ChemAxon pka_strongest_acidic 11.19 ChemAxon pka_strongest_basic -3.5 ChemAxon iupac N-[(2R,3R,4R,5R,6R)-2-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-4-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide ChemAxon average_mass 545.489 ChemAxon mono_mass 545.195584077 ChemAxon smiles CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@@H]1O ChemAxon formula C20H35NO16 ChemAxon inchi InChI=1S/C20H35NO16/c1-5(25)21-9-12(28)10(26)6(2-22)34-19(9)37-17-11(27)7(3-23)35-20(15(17)31)36-16-8(4-24)33-18(32)14(30)13(16)29/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10+,11+,12-,13-,14-,15-,16-,17+,18-,19-,20+/m1/s1 ChemAxon inchikey CRTJRHPGCOAOQC-LXLNFFGNSA-N ChemAxon polar_surface_area 277.55 ChemAxon refractivity 111.85 ChemAxon polarizability 51.59 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 16 ChemAxon donor_count 11 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 299128 Specdb::MsMs 299129 Specdb::MsMs 299130 Specdb::MsMs 341050 Specdb::MsMs 341051 Specdb::MsMs 341052 Specdb::MsMs 2778769 Specdb::MsMs 2778770 Specdb::MsMs 2778771 Specdb::MsMs 2903991 Specdb::MsMs 2903992 Specdb::MsMs 2903993 Specdb::NmrOneD 48662 Specdb::NmrOneD 48663 Specdb::NmrOneD 48664 Specdb::NmrOneD 48665 Specdb::NmrOneD 48666 Specdb::NmrOneD 48667 Specdb::NmrOneD 48668 Specdb::NmrOneD 48669 Specdb::NmrOneD 48670 Specdb::NmrOneD 48671 Specdb::NmrOneD 48672 Specdb::NmrOneD 48673 Specdb::NmrOneD 48674 Specdb::NmrOneD 48675 Specdb::NmrOneD 48676 Specdb::NmrOneD 48677 Specdb::NmrOneD 48678 Specdb::NmrOneD 48679 Specdb::NmrOneD 48680 Specdb::NmrOneD 48681 Specdb::CMs 14954 Specdb::CMs 47414 Specdb::CMs 281585 Specdb::CMs 293090 Specdb::CMs 293091 Specdb::CMs 293092 Specdb::CMs 293093 Specdb::CMs 293094 Specdb::CMs 293095 Specdb::CMs 293096 Specdb::CMs 293097 Specdb::CMs 293098 Specdb::CMs 293099 Specdb::CMs 293100 Specdb::CMs 293101 Specdb::CMs 293102 Specdb::CMs 293103 Specdb::CMs 293104 Specdb::CMs 293105 Specdb::CMs 293106 Specdb::CMs 293107 Specdb::CMs 293108 Specdb::CMs 293109 Specdb::CMs 293110 Specdb::CMs 293111 HMDB41622 #<Reference:0x000055ce30fcc368>