1.0 2020-03-10 17:02:23 UTC 2020-05-11 20:27:36 UTC BMDB0096172 BMDB96172 4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide 4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valerate-O-methyl-O-glucuronide {[6-(dihydroxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl 5-(3,5-dihydroxyphenyl)-4-hydroxypentanoic acid C18H26O12 434.3918 434.142426296 {[6-(dihydroxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl 5-(3,5-dihydroxyphenyl)-4-hydroxypentanoate {[6-(dihydroxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl 5-(3,5-dihydroxyphenyl)-4-hydroxypentanoate OC(CCC(=O)OCOC1OC(C(O)O)C(O)C(O)C1O)CC1=CC(O)=CC(O)=C1 InChI=1S/C18H26O12/c19-9(3-8-4-10(20)6-11(21)5-8)1-2-12(22)28-7-29-18-15(25)13(23)14(24)16(30-18)17(26)27/h4-6,9,13-21,23-27H,1-3,7H2 NLJOFAILECLFIF-UHFFFAOYSA-N belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates O-glycosyl compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Acetals Benzene and substituted derivatives Carbonyl compounds Carbonyl hydrates Carboxylic acid esters Fatty acid esters Hydrocarbon derivatives Monocarboxylic acids and derivatives Monosaccharides Organic oxides Oxacyclic compounds Oxanes Polyols Resorcinols Secondary alcohols 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Acetal Alcohol Aromatic heteromonocyclic compound Benzenoid Carbonyl group Carbonyl hydrate Carboxylic acid derivative Carboxylic acid ester Fatty acid ester Fatty acyl Hydrocarbon derivative Monocarboxylic acid or derivatives Monocyclic benzene moiety Monosaccharide O-glycosyl compound Organic oxide Organoheterocyclic compound Oxacycle Oxane Phenol Polyol Resorcinol Secondary alcohol Aromatic heteromonocyclic compounds logp -1.34 ALOGPS logs -1.81 ALOGPS logp -1.6 ChemAxon pka_strongest_acidic 9.3 ChemAxon pka_strongest_basic -2.8 ChemAxon iupac {[6-(dihydroxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl 5-(3,5-dihydroxyphenyl)-4-hydroxypentanoate ChemAxon average_mass 434.3918 ChemAxon mono_mass 434.142426296 ChemAxon smiles OC(CCC(=O)OCOC1OC(C(O)O)C(O)C(O)C1O)CC1=CC(O)=CC(O)=C1 ChemAxon formula C18H26O12 ChemAxon inchi InChI=1S/C18H26O12/c19-9(3-8-4-10(20)6-11(21)5-8)1-2-12(22)28-7-29-18-15(25)13(23)14(24)16(30-18)17(26)27/h4-6,9,13-21,23-27H,1-3,7H2 ChemAxon inchikey NLJOFAILECLFIF-UHFFFAOYSA-N ChemAxon polar_surface_area 206.6 ChemAxon refractivity 96.11 ChemAxon polarizability 42.6 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 11 ChemAxon donor_count 8 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 2 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 33850 Specdb::CMs 47970 Specdb::CMs 168533 Specdb::MsMs 887749 Specdb::MsMs 887750 Specdb::MsMs 887751 Specdb::MsMs 929341 Specdb::MsMs 929342 Specdb::MsMs 929343 Specdb::NmrOneD 54322 Specdb::NmrOneD 54323 Specdb::NmrOneD 54324 Specdb::NmrOneD 54325 Specdb::NmrOneD 54326 Specdb::NmrOneD 54327 Specdb::NmrOneD 54328 Specdb::NmrOneD 54329 Specdb::NmrOneD 54330 Specdb::NmrOneD 54331 Specdb::NmrOneD 54332 Specdb::NmrOneD 54333 Specdb::NmrOneD 54334 Specdb::NmrOneD 54335 Specdb::NmrOneD 54336 Specdb::NmrOneD 54337 Specdb::NmrOneD 54338 Specdb::NmrOneD 54339 Specdb::NmrOneD 54340 Specdb::NmrOneD 54341 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 88687 124202069