1.0 2016-10-03 18:23:39 UTC 2020-05-11 20:49:39 UTC BMDB0011729 BMDB11729 1-Kestose 1-Kestotriose 1F-beta-D-Fructosylsucrose 1(F)-beta-D-Fructosylsucrose [beta-D-Fru-(2->1)]2-alpha-D-glup beta-D-Fru-(2->1)-beta-D-fru-(2->1)-alpha-D-glup beta-D-Fructofuranosyl-(2->1)-beta-D-fructofuranosyl alpha-D-glucopyranoside O-beta-D-Fructofuranosyl-(2->1)-O-beta-D-fructofuranosyl-(2->1)-alpha-D-glucopyranoside 1F-b-D-Fructosylsucrose 1F-Β-D-fructosylsucrose 1(F)-b-D-Fructosylsucrose 1(F)-Β-D-fructosylsucrose [b-D-Fru-(2->1)]2-a-D-glup [Β-D-fru-(2->1)]2-α-D-glup b-D-Fru-(2->1)-b-D-fru-(2->1)-a-D-glup Β-D-fru-(2->1)-β-D-fru-(2->1)-α-D-glup b-D-Fructofuranosyl-(2->1)-b-D-fructofuranosyl a-D-glucopyranoside Β-D-fructofuranosyl-(2->1)-β-D-fructofuranosyl α-D-glucopyranoside O-b-D-Fructofuranosyl-(2->1)-O-b-D-fructofuranosyl-(2->1)-a-D-glucopyranoside O-Β-D-fructofuranosyl-(2->1)-O-β-D-fructofuranosyl-(2->1)-α-D-glucopyranoside alpha-D-Fructofuranosyl-alpha-D-fructofuranosyl-alpha-D-glucopyranoside beta-D-Fruf-(2->1)-beta-D-fruf-(2->1)-alpha-D-glup DQR Panose C18H32O16 504.4371 504.169034976 (2R,3R,4S,5S,6R)-2-{[(2S,3S,4S,5R)-2-({[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol (2R,3R,4S,5S,6R)-2-{[(2S,3S,4S,5R)-2-({[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 470-69-9 OC[C@H]1O[C@@](CO)(OC[C@@]2(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O InChI=1S/C18H32O16/c19-1-6-9(23)12(26)13(27)16(31-6)34-18(15(29)11(25)8(3-21)33-18)5-30-17(4-22)14(28)10(24)7(2-20)32-17/h6-16,19-29H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18+/m1/s1 VAWYEUIPHLMNNF-OESPXIITSA-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 C-glycosyl compounds Hydrocarbon derivatives Ketals O-glycosyl compounds Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Tetrahydrofurans Acetal Alcohol Aliphatic heteromonocyclic compound C-glycosyl compound Glycosyl compound Hydrocarbon derivative Ketal O-glycosyl compound Oligosaccharide Organoheterocyclic compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Tetrahydrofuran Aliphatic heteromonocyclic compounds trisaccharide Solid logp -3.20 ALOGPS logs 0.16 ALOGPS logp -6.1 ChemAxon pka_strongest_acidic 11.65 ChemAxon pka_strongest_basic -3.5 ChemAxon iupac (2R,3R,4S,5S,6R)-2-{[(2S,3S,4S,5R)-2-({[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol ChemAxon average_mass 504.4371 ChemAxon mono_mass 504.169034976 ChemAxon smiles OC[C@H]1O[C@@](CO)(OC[C@@]2(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O ChemAxon formula C18H32O16 ChemAxon inchi InChI=1S/C18H32O16/c19-1-6-9(23)12(26)13(27)16(31-6)34-18(15(29)11(25)8(3-21)33-18)5-30-17(4-22)14(28)10(24)7(2-20)32-17/h6-16,19-29H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18+/m1/s1 ChemAxon inchikey VAWYEUIPHLMNNF-OESPXIITSA-N ChemAxon polar_surface_area 268.68 ChemAxon refractivity 101.62 ChemAxon polarizability 46.44 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 16 ChemAxon donor_count 11 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 3 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 19227 Specdb::CMs 32039 Specdb::CMs 39780 Specdb::CMs 99985 Specdb::MsMs 308713 Specdb::MsMs 308714 Specdb::MsMs 308715 Specdb::MsMs 352972 Specdb::MsMs 352973 Specdb::MsMs 352974 Specdb::MsMs 2406161 Specdb::MsMs 2406162 Specdb::MsMs 2406163 Specdb::MsMs 2529702 Specdb::MsMs 2529703 Specdb::MsMs 2529704 Specdb::NmrOneD 94252 Specdb::NmrOneD 94253 Specdb::NmrOneD 94254 Specdb::NmrOneD 94255 Specdb::NmrOneD 94256 Specdb::NmrOneD 94257 Specdb::NmrOneD 94258 Specdb::NmrOneD 94259 Specdb::NmrOneD 94260 Specdb::NmrOneD 94261 Specdb::NmrOneD 94262 Specdb::NmrOneD 94263 Specdb::NmrOneD 94264 Specdb::NmrOneD 94265 Specdb::NmrOneD 94266 Specdb::NmrOneD 94267 Specdb::NmrOneD 94268 Specdb::NmrOneD 94269 Specdb::NmrOneD 94270 Specdb::NmrOneD 94271 Prostate Tissue Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 FDB030249 389087 440080 C03661 16885 C00048937 DQR 1-KESTOTRIOSE