1.0 2016-10-03 18:23:40 UTC 2020-05-11 20:49:40 UTC BMDB0011730 BMDB11730 Melezitose Melizitose O-alpha-D-Glucopyranosyl-(1-3)-beta-D-fructofuranosyl-alpha-D-glucopyranoside O-a-D-Glucopyranosyl-(1-3)-b-D-fructofuranosyl-a-D-glucopyranoside O-Α-D-glucopyranosyl-(1-3)-β-D-fructofuranosyl-α-D-glucopyranoside D-(+)-Melezitose D-Melezitose Melicitose O alpha-D-Glucopyranosyl-(1,3)-O beta-D-fructofuranosyl-(2,1) alpha-D-glucopyranoside C18H32O16 504.4371 504.169034976 (2R,3R,4S,5S,6R)-2-{[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol melezitose 597-12-6 OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[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@H]2O)[C@@H]1O InChI=1S/C18H32O16/c19-1-5-8(23)11(26)13(28)16(30-5)32-15-10(25)7(3-21)33-18(15,4-22)34-17-14(29)12(27)9(24)6(2-20)31-17/h5-17,19-29H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15+,16-,17-,18+/m1/s1 QWIZNVHXZXRPDR-WSCXOGSTSA-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 melting_point 153 °C logp -3.34 ALOGPS logs 0.19 ALOGPS logp -6.3 ChemAxon pka_strongest_acidic 11.86 ChemAxon pka_strongest_basic -3.5 ChemAxon iupac (2R,3R,4S,5S,6R)-2-{[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}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)(O[C@H]2O[C@H](CO)[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@H]2O)[C@@H]1O ChemAxon formula C18H32O16 ChemAxon inchi InChI=1S/C18H32O16/c19-1-5-8(23)11(26)13(28)16(30-5)32-15-10(25)7(3-21)33-18(15,4-22)34-17-14(29)12(27)9(24)6(2-20)31-17/h5-17,19-29H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15+,16-,17-,18+/m1/s1 ChemAxon inchikey QWIZNVHXZXRPDR-WSCXOGSTSA-N ChemAxon polar_surface_area 268.68 ChemAxon refractivity 101.19 ChemAxon polarizability 46.29 ChemAxon rotatable_bond_count 8 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 2316 Specdb::CMs 19947 Specdb::CMs 31914 Specdb::CMs 39781 Specdb::NmrOneD 94272 Specdb::NmrOneD 94273 Specdb::NmrOneD 94274 Specdb::NmrOneD 94275 Specdb::NmrOneD 94276 Specdb::NmrOneD 94277 Specdb::NmrOneD 94278 Specdb::NmrOneD 94279 Specdb::NmrOneD 94280 Specdb::NmrOneD 94281 Specdb::NmrOneD 94282 Specdb::NmrOneD 94283 Specdb::NmrOneD 94284 Specdb::NmrOneD 94285 Specdb::NmrOneD 94286 Specdb::NmrOneD 94287 Specdb::NmrOneD 94288 Specdb::NmrOneD 94289 Specdb::NmrOneD 94290 Specdb::NmrOneD 94291 Specdb::MsMs 310417 Specdb::MsMs 310418 Specdb::MsMs 310419 Specdb::MsMs 355138 Specdb::MsMs 355139 Specdb::MsMs 355140 Specdb::MsMs 2236376 Specdb::MsMs 2236989 Specdb::MsMs 2238542 Specdb::MsMs 2239053 Specdb::MsMs 2243299 Specdb::MsMs 2245425 Specdb::MsMs 2338944 Specdb::MsMs 2338945 Specdb::MsMs 2338946 Specdb::MsMs 2623841 Specdb::MsMs 2623842 Specdb::MsMs 2623843 Mammary Gland 8 multiparous Chinese Holstein dairy cows fed in the Hangzhou Hangjiang Dairy Farm based on the milk production under corn stover based diets. Detection used gas chromatography time-of-flight/mass spectrometry (GC-TOF/MS) platform. Sun HZ, Zhou M, Wang O, Chen Y, Liu JX, Guan LL: Multi-omics reveals functional genomic and metabolic mechanisms of milk production and quality in dairy cows. Bioinformatics. 2020 Apr 15;36(8):2530-2537. doi: 10.1093/bioinformatics/btz951. 31873721 Mammary Gland 8 multiparous Chinese Holstein dairy cows fed in the Hangzhou Hangjiang Dairy Farm based on the milk production under alfalfa hay based diets. Detection used gas chromatography time-of-flight/mass spectrometry (GC-TOF/MS) platform. Sun HZ, Zhou M, Wang O, Chen Y, Liu JX, Guan LL: Multi-omics reveals functional genomic and metabolic mechanisms of milk production and quality in dairy cows. Bioinformatics. 2020 Apr 15;36(8):2530-2537. doi: 10.1093/bioinformatics/btz951. 31873721 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 FDB001203 83787 92817 C08243 6731 C00001141 CPD-13409 Melezitose