1.0 2016-09-30 23:24:31 UTC 2020-04-22 15:18:11 UTC BMDB0006643 BMDB06643 Lacto-N-fucoheptaose O-6-Deoxy-alpha-L-galactopyranosyl-(1->4)-O-[beta-D-galactopyranosyl-(1->3)]-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-[O-beta-D-galactopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->6)]-O-beta-D-galactopyranosyl-(1->4)- D-glucose O-6-Deoxy-alpha-L-galactopyranosyl-(1->4)-O-[beta-delta-galactopyranosyl-(1->3)]-O-2-(acetylamino)-2-deoxy-beta-delta-glucopyranosyl-(1->3)-O-[O-beta-delta-galactopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-delta-glucopyranosyl-(1->6)]-O-beta-delta-galactopyranosyl-(1->4)- D-glucose N-[2-({3,5-dihydroxy-2-[({4-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}oxy)methyl]-6-[(1,2,4,5-tetrahydroxy-6-oxohexan-3-yl)oxy]oxan-4-yl}oxy)-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl]ethanimidate Lacto-N-fucoheptaose C46H78N2O35 1219.1039 1218.438512276 N-(2-{[2-({[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,5-dihydroxy-6-[(1,2,4,5-tetrahydroxy-6-oxohexan-3-yl)oxy]oxan-4-yl]oxy}-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl)acetamide N-(2-{[2-({[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,5-dihydroxy-6-[(1,2,4,5-tetrahydroxy-6-oxohexan-3-yl)oxy]oxan-4-yl]oxy}-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl)acetamide 56501-25-8 CC1OC(OC2(CC(NC(C)=O)C(OC3C(O)C(COC4OC(CO)C(OC5OC(CO)C(O)C(O)C5O)C(O)C4NC(C)=O)OC(OC(C(O)CO)C(O)C(O)C=O)C3O)OC2CO)OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C46H78N2O35/c1-12-24(59)30(65)34(69)44(73-12)82-46(83-45-35(70)32(67)27(62)19(8-52)75-45)4-15(47-13(2)55)40(78-22(46)10-54)81-39-28(63)21(77-43(36(39)71)79-37(17(58)6-50)25(60)16(57)5-49)11-72-41-23(48-14(3)56)29(64)38(20(9-53)76-41)80-42-33(68)31(66)26(61)18(7-51)74-42/h5,12,15-45,50-54,57-71H,4,6-11H2,1-3H3,(H,47,55)(H,48,56) DUUXDOCGEHMZIH-UHFFFAOYSA-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 Acetamides Alkyl glycosides Alpha-hydroxyaldehydes Beta-hydroxy aldehydes Hydrocarbon derivatives Ketals 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 Aldehyde Aliphatic heteromonocyclic compound Alkyl glycoside Alpha-hydroxyaldehyde Beta-hydroxy aldehyde Carbonyl group Carboxamide group Carboxylic acid derivative Fatty acyl Fatty acyl glycoside Glycosyl compound Hydrocarbon derivative Ketal 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 Aliphatic heteromonocyclic compounds Solid logp -2.36 ALOGPS logs -0.90 ALOGPS logp -13 ChemAxon pka_strongest_acidic 11.36 ChemAxon pka_strongest_basic -3.9 ChemAxon iupac N-(2-{[2-({[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,5-dihydroxy-6-[(1,2,4,5-tetrahydroxy-6-oxohexan-3-yl)oxy]oxan-4-yl]oxy}-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl)acetamide ChemAxon average_mass 1219.1039 ChemAxon mono_mass 1218.438512276 ChemAxon smiles CC1OC(OC2(CC(NC(C)=O)C(OC3C(O)C(COC4OC(CO)C(OC5OC(CO)C(O)C(O)C5O)C(O)C4NC(C)=O)OC(OC(C(O)CO)C(O)C(O)C=O)C3O)OC2CO)OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O ChemAxon formula C46H78N2O35 ChemAxon inchi InChI=1S/C46H78N2O35/c1-12-24(59)30(65)34(69)44(73-12)82-46(83-45-35(70)32(67)27(62)19(8-52)75-45)4-15(47-13(2)55)40(78-22(46)10-54)81-39-28(63)21(77-43(36(39)71)79-37(17(58)6-50)25(60)16(57)5-49)11-72-41-23(48-14(3)56)29(64)38(20(9-53)76-41)80-42-33(68)31(66)26(61)18(7-51)74-42/h5,12,15-45,50-54,57-71H,4,6-11H2,1-3H3,(H,47,55)(H,48,56) ChemAxon inchikey DUUXDOCGEHMZIH-UHFFFAOYSA-N ChemAxon polar_surface_area 590.63 ChemAxon refractivity 252.44 ChemAxon polarizability 115.23 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 314203 Specdb::MsMs 314204 Specdb::MsMs 314205 Specdb::MsMs 359920 Specdb::MsMs 359921 Specdb::MsMs 359922 Specdb::MsMs 2375276 Specdb::MsMs 2375277 Specdb::MsMs 2375278 Specdb::MsMs 2559552 Specdb::MsMs 2559553 Specdb::MsMs 2559554 Specdb::NmrOneD 150340 Specdb::NmrOneD 150341 Specdb::NmrOneD 150342 Specdb::NmrOneD 150343 Specdb::NmrOneD 150344 Specdb::NmrOneD 150345 Specdb::NmrOneD 150346 Specdb::NmrOneD 150347 Specdb::NmrOneD 150348 Specdb::NmrOneD 150349 Specdb::NmrOneD 150350 Specdb::NmrOneD 150351 Specdb::NmrOneD 150352 Specdb::NmrOneD 150353 Specdb::NmrOneD 150354 Specdb::NmrOneD 150355 Specdb::NmrOneD 150356 Specdb::NmrOneD 150357 Specdb::NmrOneD 150358 Specdb::NmrOneD 150359 FDB024017 2339104 3081510 Zhang Y; Dausse B; Sinay P; Afsahi M; Berthault P; Desvaux H Synthesis and NMR study of a heptasaccharide, epitope of the stage-specific embryonic antigen-1 (SSEA-1). Carbohydrate research (2000), 324(4), 231-41. PubMed ID 10744332