1.0 2010-04-08 22:11:25 UTC 2019-11-26 03:10:36 UTC FDB014689 Phyllanthusol B Constituent of Phyllanthus acidus (otaheite gooseberry). Phyllanthusol B is found in fruits. C35H49NO18 771.7595 771.294963769 2-{[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4,5-trihydroxycyclohexyl 4'-(benzoyloxy)-3,3a,4-trihydroxy-5'-methyl-hexahydro-3H-spiro[1-benzofuran-2,2'-oxane]-6-carboxylate 2-{[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4,5-trihydroxycyclohexyl 4'-(benzoyloxy)-3,3a,4-trihydroxy-5'-methyl-hexahydrospiro[1-benzofuran-2,2'-oxane]-6-carboxylate 294864-89-4 CC1COC2(CC1OC(=O)C1=CC=CC=C1)OC1CC(CC(O)C1(O)C2O)C(=O)OC1CC(O)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1NC(C)=O InChI=1S/C35H49NO18/c1-14-13-49-34(11-20(14)51-30(45)16-6-4-3-5-7-16)33(47)35(48)22(40)8-17(9-23(35)54-34)31(46)50-19-10-18(39)25(41)28(44)29(19)53-32-24(36-15(2)38)27(43)26(42)21(12-37)52-32/h3-7,14,17-29,32-33,37,39-44,47-48H,8-13H2,1-2H3,(H,36,38) OFMUQXHBRUAVAD-UHFFFAOYSA-N belongs to the class of organic compounds known as n-acyl-alpha-hexosamines. These are carbohydrate derivatives containing a hexose moiety in which the oxygen atom is replaced by an n-acyl group. N-acyl-alpha-hexosamines Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aromatic heteropolycyclic compounds Benzofurans Benzoic acid esters Benzoyl derivatives Carbonyl compounds Carboximidic acids Carboxylic acid esters Cyclitols and derivatives Cyclohexanols Dicarboxylic acids and derivatives Hydrocarbon derivatives Ketals Monosaccharides O-glycosyl compounds Organic oxides Organonitrogen compounds Organopnictogen compounds Oxacyclic compounds Oxanes Polyols Primary alcohols Propargyl-type 1,3-dipolar organic compounds Tertiary alcohols Tetrahydrofurans Acetal Alcohol Aromatic heteropolycyclic compound Benzenoid Benzoate ester Benzofuran Benzoic acid or derivatives Benzoyl Carbonyl group Carboximidic acid Carboximidic acid derivative Carboxylic acid derivative Carboxylic acid ester Cyclic alcohol Cyclitol or derivatives Cyclohexanol Dicarboxylic acid or derivatives Glycosyl compound Hydrocarbon derivative Ketal Monocyclic benzene moiety Monosaccharide N-acyl-alpha-hexosamine O-glycosyl compound Organic 1,3-dipolar compound Organic nitrogen compound Organic oxide Organoheterocyclic compound Organonitrogen compound Organopnictogen compound Oxacycle Oxane Polyol Primary alcohol Propargyl-type 1,3-dipolar organic compound Secondary alcohol Tertiary alcohol Tetrahydrofuran logp -1.24 ALOGPS logs -1.72 ALOGPS solubility 1.46e+01 g/l ALOGPS melting_point Mp 183-185° logp -3.4 ChemAxon pka_strongest_acidic 11.5 ChemAxon pka_strongest_basic -3.3 ChemAxon iupac 2-{[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4,5-trihydroxycyclohexyl 4'-(benzoyloxy)-3,3a,4-trihydroxy-5'-methyl-hexahydro-3H-spiro[1-benzofuran-2,2'-oxane]-6-carboxylate ChemAxon average_mass 771.7595 ChemAxon mono_mass 771.294963769 ChemAxon smiles CC1COC2(CC1OC(=O)C1=CC=CC=C1)OC1CC(CC(O)C1(O)C2O)C(=O)OC1CC(O)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1NC(C)=O ChemAxon formula C35H49NO18 ChemAxon inchi InChI=1S/C35H49NO18/c1-14-13-49-34(11-20(14)51-30(45)16-6-4-3-5-7-16)33(47)35(48)22(40)8-17(9-23(35)54-34)31(46)50-19-10-18(39)25(41)28(44)29(19)53-32-24(36-15(2)38)27(43)26(42)21(12-37)52-32/h3-7,14,17-29,32-33,37,39-44,47-48H,8-13H2,1-2H3,(H,36,38) ChemAxon inchikey OFMUQXHBRUAVAD-UHFFFAOYSA-N ChemAxon polar_surface_area 300.69 ChemAxon refractivity 175.01 ChemAxon polarizability 76.19 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 16 ChemAxon donor_count 10 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 783385 Specdb::CMs 783386 Specdb::CMs 783387 Specdb::CMs 783388 Specdb::CMs 783389 Specdb::CMs 783390 Specdb::CMs 783391 Specdb::CMs 783392 Specdb::CMs 783393 Specdb::CMs 783394 Specdb::CMs 783395 Specdb::CMs 783396 Specdb::CMs 783397 Specdb::CMs 783398 Specdb::CMs 783399 Specdb::CMs 783400 Specdb::CMs 783401 Specdb::CMs 783402 Specdb::CMs 783403 Specdb::CMs 783404 Specdb::MsMs 103152 Specdb::MsMs 103153 Specdb::MsMs 103154 Specdb::MsMs 169113 Specdb::MsMs 169114 Specdb::MsMs 169115 Specdb::MsMs 2429881 Specdb::MsMs 2429882 Specdb::MsMs 2429883 Specdb::MsMs 2506274 Specdb::MsMs 2506275 Specdb::MsMs 2506276 Specdb::NmrOneD 132958 Specdb::NmrOneD 132959 Specdb::NmrOneD 132960 Specdb::NmrOneD 132961 Specdb::NmrOneD 132962 Specdb::NmrOneD 132963 Specdb::NmrOneD 132964 Specdb::NmrOneD 132965 Specdb::NmrOneD 132966 Specdb::NmrOneD 132967 Specdb::NmrOneD 132968 Specdb::NmrOneD 132969 Specdb::NmrOneD 132970 Specdb::NmrOneD 132971 Specdb::NmrOneD 132972 Specdb::NmrOneD 132973 Specdb::NmrOneD 132974 Specdb::NmrOneD 132975 Specdb::NmrOneD 132976 Specdb::NmrOneD 132977 HMDB35904 #<Reference:0x000055ce2e9521d8> Fruits Unknown generic