1.0 2016-09-30 23:03:42 UTC 2020-05-11 20:23:34 UTC BMDB0003332 BMDB03332 3-Methoxy-4-Hydroxyphenylglycol sulfate 3-Methoxy-4-hydroxyphenylglycol sulfuric acid 3-Methoxy-4-hydroxyphenylglycol sulphate 3-Methoxy-4-hydroxyphenylglycol sulphuric acid (3-Methoxy-4-sulfonyloxyphenyl)glycol 3-Methoxy-4-hydroxyphenyl glycol sulfate 4-Hydroxy-3-methoxyphenylglycol sulfate 4-Hydroxy-3-methoxyphenylglycol sulphate MHPG-Sulfate MHPG-Sulphate MHPG-SO4 3-Methoxy-4-hydroxyphenylglycol sulfate conjugate 4-Hydroxy-3-methoxyphenylethylene glycol 4-sulfate 3-Methoxy-4--hydroxyphenylethyleneglycol sulfate [2-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)ethoxy]sulfonate [2-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)ethoxy]sulphonate [2-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)ethoxy]sulphonic acid 3-Methoxy-4-hydroxyphenylglycol sulfate C9H12O7S 264.252 264.030373428 [2-hydroxy-1-(4-hydroxy-3-methoxyphenyl)ethoxy]sulfonic acid mhpg-sulfate 71324-20-4 COC1=C(O)C=CC(=C1)C(CO)OS(O)(=O)=O InChI=1S/C9H12O7S/c1-15-8-4-6(2-3-7(8)11)9(5-10)16-17(12,13)14/h2-4,9-11H,5H2,1H3,(H,12,13,14) SBKADJXSGGTEPN-UHFFFAOYSA-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 Alkyl aryl ethers Alkyl sulfates Anisoles Hydrocarbon derivatives Methoxybenzenes Organic oxides Phenoxy compounds Primary alcohols Sulfuric acid monoesters 1-hydroxy-2-unsubstituted benzenoid Alcohol Alkyl aryl ether Alkyl sulfate Anisole Aromatic homomonocyclic compound Ether Hydrocarbon derivative Methoxybenzene Methoxyphenol Monocyclic benzene moiety Organic oxide Organic oxygen compound Organic sulfuric acid or derivatives Organooxygen compound Phenol ether Phenoxy compound Primary alcohol Sulfate-ester Sulfuric acid ester Sulfuric acid monoester Aromatic homomonocyclic compounds Solid logp -1.18 ALOGPS logs -1.79 ALOGPS logp -1.7 ChemAxon pka_strongest_acidic -2 ChemAxon pka_strongest_basic -3 ChemAxon iupac [2-hydroxy-1-(4-hydroxy-3-methoxyphenyl)ethoxy]sulfonic acid ChemAxon average_mass 264.252 ChemAxon mono_mass 264.030373428 ChemAxon smiles COC1=C(O)C=CC(=C1)C(CO)OS(O)(=O)=O ChemAxon formula C9H12O7S ChemAxon inchi InChI=1S/C9H12O7S/c1-15-8-4-6(2-3-7(8)11)9(5-10)16-17(12,13)14/h2-4,9-11H,5H2,1H3,(H,12,13,14) ChemAxon inchikey SBKADJXSGGTEPN-UHFFFAOYSA-N ChemAxon polar_surface_area 113.29 ChemAxon refractivity 57.27 ChemAxon polarizability 23.99 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 6 ChemAxon donor_count 3 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon number_of_rings 1 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::NmrTwoD 1885 Specdb::NmrOneD 1951 Specdb::NmrOneD 149500 Specdb::NmrOneD 149501 Specdb::NmrOneD 149502 Specdb::NmrOneD 149503 Specdb::NmrOneD 149504 Specdb::NmrOneD 149505 Specdb::NmrOneD 149506 Specdb::NmrOneD 149507 Specdb::NmrOneD 149508 Specdb::NmrOneD 149509 Specdb::NmrOneD 149510 Specdb::NmrOneD 149511 Specdb::NmrOneD 149512 Specdb::NmrOneD 149513 Specdb::NmrOneD 149514 Specdb::NmrOneD 149515 Specdb::NmrOneD 149516 Specdb::NmrOneD 149517 Specdb::NmrOneD 149518 Specdb::NmrOneD 149519 Specdb::NmrOneD 166598 Specdb::MsMs 2248 Specdb::MsMs 2249 Specdb::MsMs 2250 Specdb::MsMs 315217 Specdb::MsMs 315218 Specdb::MsMs 315219 Specdb::MsMs 361141 Specdb::MsMs 361142 Specdb::MsMs 361143 Specdb::MsMs 2301180 Specdb::MsMs 2301181 Specdb::MsMs 2301182 Specdb::MsMs 3065066 Specdb::MsMs 3065067 Specdb::MsMs 3065068 Specdb::CMs 22167 Specdb::CMs 38571 Specdb::CMs 137307 Specdb::CMs 145041 Brain 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 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 FDB023144 2299668 3035420 6889