1.0 2010-04-08 22:11:27 UTC 2019-11-26 03:10:42 UTC FDB014745 Phyllanthusol A Constituent of Phyllanthus acidus (otaheite gooseberry). Phyllanthusol A is found in fruits. Phyllanthusol A C35H49NO19 787.7589 787.289878391 2-{[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4,5-trihydroxycyclohexyl 3,3a,4-trihydroxy-4'-(4-hydroxybenzoyloxy)-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 3,3a,4-trihydroxy-4'-(4-hydroxybenzoyloxy)-5'-methyl-hexahydrospiro[1-benzofuran-2,2'-oxane]-6-carboxylate 294864-88-3 CC1COC2(CC1OC(=O)C1=CC=C(O)C=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/C35H49NO19/c1-13-12-50-34(10-20(13)52-30(46)15-3-5-17(39)6-4-15)33(48)35(49)22(41)7-16(8-23(35)55-34)31(47)51-19-9-18(40)25(42)28(45)29(19)54-32-24(36-14(2)38)27(44)26(43)21(11-37)53-32/h3-6,13,16,18-29,32-33,37,39-45,48-49H,7-12H2,1-2H3,(H,36,38) SOPCBMVDCMSEPI-UHFFFAOYSA-N belongs to the class of organic compounds known as eudesmanolides, secoeudesmanolides, and derivatives. These are terpenoids with a structure based on the eudesmanolide (a 3,5a,9-trimethyl-naphtho[1,2-b]furan-2-one derivative) or secoeudesmanolide (a 3,6-dimethyl-5-(pentan-2-yl)-1-benzofuran-2-one derivative) skeleton. Eudesmanolides, secoeudesmanolides, and derivatives Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene lactones Aliphatic heteropolycyclic compounds Carbonyl compounds Enoate esters Gamma butyrolactones Hydrocarbon derivatives Monocarboxylic acids and derivatives Naphthofurans Organic oxides Oxacyclic compounds Sesquiterpenoids Tetrahydrofurans Aliphatic heteropolycyclic compound Alpha,beta-unsaturated carboxylic ester Carbonyl group Carboxylic acid derivative Carboxylic acid ester Enoate ester Eudesmanolide Gamma butyrolactone Hydrocarbon derivative Lactone Monocarboxylic acid or derivatives Naphthofuran Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Sesquiterpenoid Tetrahydrofuran logp -1.44 ALOGPS logs -1.85 ALOGPS solubility 1.11e+01 g/l ALOGPS melting_point Mp 187-191° logp -3.7 ChemAxon pka_strongest_acidic 8.5 ChemAxon pka_strongest_basic -3.5 ChemAxon iupac 2-{[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4,5-trihydroxycyclohexyl 3,3a,4-trihydroxy-4'-(4-hydroxybenzoyloxy)-5'-methyl-hexahydro-3H-spiro[1-benzofuran-2,2'-oxane]-6-carboxylate ChemAxon average_mass 787.7589 ChemAxon mono_mass 787.289878391 ChemAxon smiles CC1COC2(CC1OC(=O)C1=CC=C(O)C=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 C35H49NO19 ChemAxon inchi InChI=1S/C35H49NO19/c1-13-12-50-34(10-20(13)52-30(46)15-3-5-17(39)6-4-15)33(48)35(49)22(41)7-16(8-23(35)55-34)31(47)51-19-9-18(40)25(42)28(45)29(19)54-32-24(36-14(2)38)27(44)26(43)21(11-37)53-32/h3-6,13,16,18-29,32-33,37,39-45,48-49H,7-12H2,1-2H3,(H,36,38) ChemAxon inchikey SOPCBMVDCMSEPI-UHFFFAOYSA-N ChemAxon polar_surface_area 320.92 ChemAxon refractivity 176.99 ChemAxon polarizability 77.09 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 17 ChemAxon donor_count 11 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 96843 Specdb::MsMs 96844 Specdb::MsMs 96845 Specdb::MsMs 161427 Specdb::MsMs 161428 Specdb::MsMs 161429 Specdb::MsMs 2357412 Specdb::MsMs 2357413 Specdb::MsMs 2357414 Specdb::MsMs 2608956 Specdb::MsMs 2608957 Specdb::MsMs 2608958 Specdb::CMs 786587 Specdb::CMs 786588 Specdb::CMs 786589 Specdb::CMs 786590 Specdb::CMs 786591 Specdb::CMs 786592 Specdb::CMs 786593 Specdb::CMs 786594 Specdb::CMs 786595 Specdb::CMs 786596 Specdb::CMs 786597 Specdb::NmrOneD 133058 Specdb::NmrOneD 133059 Specdb::NmrOneD 133060 Specdb::NmrOneD 133061 Specdb::NmrOneD 133062 Specdb::NmrOneD 133063 Specdb::NmrOneD 133064 Specdb::NmrOneD 133065 Specdb::NmrOneD 133066 Specdb::NmrOneD 133067 Specdb::NmrOneD 133068 Specdb::NmrOneD 133069 Specdb::NmrOneD 133070 Specdb::NmrOneD 133071 Specdb::NmrOneD 133072 Specdb::NmrOneD 133073 Specdb::NmrOneD 133074 Specdb::NmrOneD 133075 Specdb::NmrOneD 133076 Specdb::NmrOneD 133077 HMDB35942 #<Reference:0x000055ce336244e8> Fruits Unknown generic