1.0 2020-03-10 17:02:40 UTC 2020-05-11 20:27:42 UTC BMDB0096190 BMDB96190 5-(4'-Hydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide 5-(4'-Hydroxyphenyl)-g-valerolactone-4'-O-glucuronide 5-(4'-Hydroxyphenyl)-γ-valerolactone-4'-O-glucuronide C20H28O6 364.4327 364.188588628 5-[(4-{[6-(dihydroxymethyl)-3,4,5-trimethyloxan-2-yl]oxy}phenyl)methyl]oxolan-2-one 5-[(4-{[6-(dihydroxymethyl)-3,4,5-trimethyloxan-2-yl]oxy}phenyl)methyl]oxolan-2-one CC1C(C)C(OC2=CC=C(CC3CCC(=O)O3)C=C2)OC(C(O)O)C1C InChI=1S/C20H28O6/c1-11-12(2)18(19(22)23)26-20(13(11)3)25-15-6-4-14(5-7-15)10-16-8-9-17(21)24-16/h4-7,11-13,16,18-20,22-23H,8-10H2,1-3H3 DCVIOAHIQDCAHO-UHFFFAOYSA-N belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. Organic compounds Benzenoids Phenol ethers Phenol ethers Acetals Carbonyl compounds Carbonyl hydrates Carboxylic acid esters Gamma butyrolactones Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Oxanes Phenoxy compounds Tetrahydrofurans Acetal Aromatic heteromonocyclic compound Carbonyl group Carbonyl hydrate Carboxylic acid derivative Carboxylic acid ester Gamma butyrolactone Hydrocarbon derivative Lactone Monocarboxylic acid or derivatives Monocyclic benzene moiety Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol ether Phenoxy compound Tetrahydrofuran Aromatic heteromonocyclic compounds logp 1.84 ALOGPS logs -3.37 ALOGPS logp 3.1 ChemAxon pka_strongest_acidic 11.41 ChemAxon pka_strongest_basic -4.2 ChemAxon iupac 5-[(4-{[6-(dihydroxymethyl)-3,4,5-trimethyloxan-2-yl]oxy}phenyl)methyl]oxolan-2-one ChemAxon average_mass 364.4327 ChemAxon mono_mass 364.188588628 ChemAxon smiles CC1C(C)C(OC2=CC=C(CC3CCC(=O)O3)C=C2)OC(C(O)O)C1C ChemAxon formula C20H28O6 ChemAxon inchi InChI=1S/C20H28O6/c1-11-12(2)18(19(22)23)26-20(13(11)3)25-15-6-4-14(5-7-15)10-16-8-9-17(21)24-16/h4-7,11-13,16,18-20,22-23H,8-10H2,1-3H3 ChemAxon inchikey DCVIOAHIQDCAHO-UHFFFAOYSA-N ChemAxon polar_surface_area 85.22 ChemAxon refractivity 94.27 ChemAxon polarizability 39.29 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 5 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 3 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 909040 Specdb::MsMs 909041 Specdb::MsMs 909042 Specdb::MsMs 955783 Specdb::MsMs 955784 Specdb::MsMs 955785 Specdb::MsMs 3224143 Specdb::MsMs 3224144 Specdb::MsMs 3224145 Specdb::MsMs 3224146 Specdb::MsMs 3224147 Specdb::MsMs 3224148 Specdb::CMs 36045 Specdb::CMs 47986 Specdb::CMs 132529 Specdb::CMs 140263 Kidney 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 Liver 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 124202063 88747