1.0 2020-03-10 17:02:19 UTC 2020-05-11 20:27:32 UTC BMDB0096168 BMDB96168 4-Hydroxy-5-(3',4',5'-trihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide 4-Hydroxy-5-(3',4',5'-trihydroxyphenyl)-valerate-O-methyl-O-glucuronide (2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-({[4-hydroxy-5-(3,4,5-trihydroxyphenyl)pentanoyl]oxy}methoxy)oxane-2-carboxylate C18H24O13 448.3754 448.121690854 (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({[4-hydroxy-5-(3,4,5-trihydroxyphenyl)pentanoyl]oxy}methoxy)oxane-2-carboxylic acid (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({[4-hydroxy-5-(3,4,5-trihydroxyphenyl)pentanoyl]oxy}methoxy)oxane-2-carboxylic acid OC(CCC(=O)OCO[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)CC1=CC(O)=C(O)C(O)=C1 InChI=1S/C18H24O13/c19-8(3-7-4-9(20)12(23)10(21)5-7)1-2-11(22)29-6-30-18-15(26)13(24)14(25)16(31-18)17(27)28/h4-5,8,13-16,18-21,23-26H,1-3,6H2,(H,27,28)/t8?,13-,14-,15+,16-,18+/m0/s1 GDEQVTXLETYPCM-GELMFUDPSA-N belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. Organic compounds Benzenoids Phenols Methoxyphenols Methoxyphenols 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Alkyl aryl ethers Anisoles Dimethoxybenzenes Hydrocarbon derivatives Phenoxy compounds 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Alkyl aryl ether Anisole Aromatic homomonocyclic compound Dimethoxybenzene Ether Hydrocarbon derivative M-dimethoxybenzene Methoxybenzene Methoxyphenol Monocyclic benzene moiety Organic oxygen compound Organooxygen compound Phenol ether Phenoxy compound Aromatic homomonocyclic compounds a small molecule logp -0.48 ALOGPS logs -2.03 ALOGPS logp -1.2 ChemAxon pka_strongest_acidic 3.15 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({[4-hydroxy-5-(3,4,5-trihydroxyphenyl)pentanoyl]oxy}methoxy)oxane-2-carboxylic acid ChemAxon average_mass 448.3754 ChemAxon mono_mass 448.121690854 ChemAxon smiles OC(CCC(=O)OCO[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)CC1=CC(O)=C(O)C(O)=C1 ChemAxon formula C18H24O13 ChemAxon inchi InChI=1S/C18H24O13/c19-8(3-7-4-9(20)12(23)10(21)5-7)1-2-11(22)29-6-30-18-15(26)13(24)14(25)16(31-18)17(27)28/h4-5,8,13-16,18-21,23-26H,1-3,6H2,(H,27,28)/t8?,13-,14-,15+,16-,18+/m0/s1 ChemAxon inchikey GDEQVTXLETYPCM-GELMFUDPSA-N ChemAxon polar_surface_area 223.67 ChemAxon refractivity 96.93 ChemAxon polarizability 42.71 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 12 ChemAxon donor_count 8 ChemAxon physiological_charge -1 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 35375 Specdb::CMs 47966 Specdb::CMs 158685 Specdb::MsMs 902179 Specdb::MsMs 902180 Specdb::MsMs 902181 Specdb::MsMs 947368 Specdb::MsMs 947369 Specdb::MsMs 947370 Specdb::NmrOneD 54242 Specdb::NmrOneD 54243 Specdb::NmrOneD 54244 Specdb::NmrOneD 54245 Specdb::NmrOneD 54246 Specdb::NmrOneD 54247 Specdb::NmrOneD 54248 Specdb::NmrOneD 54249 Specdb::NmrOneD 54250 Specdb::NmrOneD 54251 Specdb::NmrOneD 54252 Specdb::NmrOneD 54253 Specdb::NmrOneD 54254 Specdb::NmrOneD 54255 Specdb::NmrOneD 54256 Specdb::NmrOneD 54257 Specdb::NmrOneD 54258 Specdb::NmrOneD 54259 Specdb::NmrOneD 54260 Specdb::NmrOneD 54261 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 124202073 88691