1.0 2010-04-08 22:10:02 UTC 2019-11-26 03:06:21 UTC FDB012194 (R)-Pantothenic acid 4'-O-b-D-glucoside Isolated from tomato juice. (R)-Pantothenic acid 4'-O-b-D-glucoside is found in garden tomato. (R)-Pantothenic acid 4'-glucoside (R)-Pantothenic acid 4'-O-b-D-glucopyranoside (R)-Pantothenic acid 4'-O-b-D-glucoside Vitamin B5 4'-glucoside C15H27NO10 381.3756 381.163496089 3-(2-hydroxy-3,3-dimethyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butanamido)propanoic acid 3-(2-hydroxy-3,3-dimethyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butanamido)propanoic acid 29493-59-2 CC(C)(COC1OC(CO)C(O)C(O)C1O)C(O)C(=O)NCCC(O)=O InChI=1S/C15H27NO10/c1-15(2,12(23)13(24)16-4-3-8(18)19)6-25-14-11(22)10(21)9(20)7(5-17)26-14/h7,9-12,14,17,20-23H,3-6H2,1-2H3,(H,16,24)(H,18,19) GMURXYJSTRMISD-UHFFFAOYSA-N belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. Fatty acyl glycosides of mono- and disaccharides Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides Aliphatic heteromonocyclic compounds Acetals Alkyl glycosides Carbonyl compounds Carboximidic acids Carboxylic acids Hexoses Hydrocarbon derivatives Monocarboxylic acids and derivatives O-glycosyl compounds Organic oxides Organonitrogen compounds Organopnictogen compounds Oxacyclic compounds Oxanes Polyols Primary alcohols Propargyl-type 1,3-dipolar organic compounds Secondary alcohols Acetal Alcohol Aliphatic heteromonocyclic compound Alkyl glycoside Carbonyl group Carboximidic acid Carboximidic acid derivative Carboxylic acid Carboxylic acid derivative Fatty acyl glycoside of mono- or disaccharide Glycosyl compound Hexose monosaccharide Hydrocarbon derivative Monocarboxylic acid or derivatives Monosaccharide O-glycosyl compound Organic 1,3-dipolar compound Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Oxane Polyol Primary alcohol Propargyl-type 1,3-dipolar organic compound Secondary alcohol logp -1.72 ALOGPS logs -0.76 ALOGPS solubility 6.66e+01 g/l ALOGPS logp -3.1 ChemAxon pka_strongest_acidic 4.21 ChemAxon pka_strongest_basic -3 ChemAxon iupac 3-(2-hydroxy-3,3-dimethyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butanamido)propanoic acid ChemAxon average_mass 381.3756 ChemAxon mono_mass 381.163496089 ChemAxon smiles CC(C)(COC1OC(CO)C(O)C(O)C1O)C(O)C(=O)NCCC(O)=O ChemAxon formula C15H27NO10 ChemAxon inchi InChI=1S/C15H27NO10/c1-15(2,12(23)13(24)16-4-3-8(18)19)6-25-14-11(22)10(21)9(20)7(5-17)26-14/h7,9-12,14,17,20-23H,3-6H2,1-2H3,(H,16,24)(H,18,19) ChemAxon inchikey GMURXYJSTRMISD-UHFFFAOYSA-N ChemAxon polar_surface_area 186.01 ChemAxon refractivity 83.92 ChemAxon polarizability 36.9 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 10 ChemAxon donor_count 7 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 10882 Specdb::CMs 43612 Specdb::CMs 154796 Specdb::MsMs 102996 Specdb::MsMs 102997 Specdb::MsMs 102998 Specdb::MsMs 168915 Specdb::MsMs 168916 Specdb::MsMs 168917 Specdb::MsMs 2294508 Specdb::MsMs 2294509 Specdb::MsMs 2294510 Specdb::MsMs 2641741 Specdb::MsMs 2641742 Specdb::MsMs 2641743 Specdb::NmrOneD 123958 Specdb::NmrOneD 123959 Specdb::NmrOneD 123960 Specdb::NmrOneD 123961 Specdb::NmrOneD 123962 Specdb::NmrOneD 123963 Specdb::NmrOneD 123964 Specdb::NmrOneD 123965 Specdb::NmrOneD 123966 Specdb::NmrOneD 123967 Specdb::NmrOneD 123968 Specdb::NmrOneD 123969 Specdb::NmrOneD 123970 Specdb::NmrOneD 123971 Specdb::NmrOneD 123972 Specdb::NmrOneD 123973 Specdb::NmrOneD 123974 Specdb::NmrOneD 123975 Specdb::NmrOneD 123976 Specdb::NmrOneD 123977 HMDB33965 #<Reference:0x000055ce33382690> Garden tomato Type 1 specific Solanum lycopersicum 4081