1.0 2019-10-15 22:53:53 UTC 2025-11-19 03:06:42 UTC FDB093653 5-(3',4'-Dihydroxyphenyl)-γ-valerolactone 3'-glucuronide C18H22O10 398.3613 398.121296924 2,3,4,5-tetrahydroxy-6-{2-hydroxy-5-[(5-oxooxolan-2-yl)methyl]phenoxy}cyclohexane-1-carboxylic acid 2,3,4,5-tetrahydroxy-6-{2-hydroxy-5-[(5-oxooxolan-2-yl)methyl]phenoxy}cyclohexane-1-carboxylic acid OC1C(O)C(O)C(C(OC2=C(O)C=CC(CC3CCC(=O)O3)=C2)C1O)C(O)=O InChI=1S/C18H22O10/c19-9-3-1-7(5-8-2-4-11(20)27-8)6-10(9)28-17-12(18(25)26)13(21)14(22)15(23)16(17)24/h1,3,6,8,12-17,19,21-24H,2,4-5H2,(H,25,26) RALBOGKBFZBDKY-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. Phenol ethers Organic compounds Benzenoids Phenol ethers Aromatic heteromonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acid esters Carboxylic acids Cyclitols and derivatives Cyclohexanols Dicarboxylic acids and derivatives Gamma butyrolactones Hydrocarbon derivatives Organic oxides Oxacyclic compounds Phenoxy compounds Polyols Tetrahydrofurans 1-hydroxy-2-unsubstituted benzenoid Alcohol Alkyl aryl ether Aromatic heteromonocyclic compound Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Cyclic alcohol Cyclitol or derivatives Cyclohexanol Dicarboxylic acid or derivatives Ether Gamma butyrolactone Hydrocarbon derivative Hydroxy acid Lactone Monocyclic benzene moiety Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Phenol Phenol ether Phenoxy compound Polyol Secondary alcohol Tetrahydrofuran logp -0.49 ALOGPS logs -1.51 ALOGPS solubility 1.24e+01 g/l ALOGPS logp -1.2 ChemAxon pka_strongest_acidic 3.58 ChemAxon pka_strongest_basic -3.4 ChemAxon iupac 2,3,4,5-tetrahydroxy-6-{2-hydroxy-5-[(5-oxooxolan-2-yl)methyl]phenoxy}cyclohexane-1-carboxylic acid ChemAxon average_mass 398.3613 ChemAxon mono_mass 398.121296924 ChemAxon smiles OC1C(O)C(O)C(C(OC2=C(O)C=CC(CC3CCC(=O)O3)=C2)C1O)C(O)=O ChemAxon formula C18H22O10 ChemAxon inchi InChI=1S/C18H22O10/c19-9-3-1-7(5-8-2-4-11(20)27-8)6-10(9)28-17-12(18(25)26)13(21)14(22)15(23)16(17)24/h1,3,6,8,12-17,19,21-24H,2,4-5H2,(H,25,26) ChemAxon inchikey RALBOGKBFZBDKY-UHFFFAOYSA-N ChemAxon polar_surface_area 173.98 ChemAxon refractivity 90.18 ChemAxon polarizability 37.68 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 9 ChemAxon donor_count 6 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 157270 Specdb::NmrOneD 157271 Specdb::NmrOneD 157272 Specdb::NmrOneD 157273 Specdb::NmrOneD 157274 Specdb::NmrOneD 157275 Specdb::NmrOneD 157276 Specdb::NmrOneD 157277 Specdb::NmrOneD 157278 Specdb::NmrOneD 157279 Specdb::NmrOneD 157280 Specdb::NmrOneD 157281 Specdb::NmrOneD 157282 Specdb::NmrOneD 157283 Specdb::NmrOneD 157284 Specdb::NmrOneD 157285 Specdb::NmrOneD 157286 Specdb::NmrOneD 157287 Specdb::NmrOneD 157288 Specdb::NmrOneD 157289 Specdb::MsMs 320419 Specdb::MsMs 320420 Specdb::MsMs 320421 Specdb::MsMs 367786 Specdb::MsMs 367787 Specdb::MsMs 367788 Specdb::MsMs 2827920 Specdb::MsMs 2827921 Specdb::MsMs 2827922 Specdb::MsMs 2850523 Specdb::MsMs 2850524 Specdb::MsMs 2850525 Specdb::CMs 24587 Specdb::CMs 41187 Specdb::CMs 152618 Specdb::CMs 152620 Specdb::CMs 152621 Specdb::CMs 152623 Specdb::CMs 152625 Specdb::CMs 152627 Specdb::CMs 152629 Specdb::CMs 152631 Specdb::CMs 152633 Specdb::CMs 152635 Specdb::CMs 152636 Specdb::CMs 152639 Specdb::CMs 152641 Specdb::CMs 152643 Specdb::CMs 152644 Specdb::CMs 152646 Specdb::CMs 152648 Specdb::CMs 152650 Specdb::CMs 152652 Specdb::CMs 167469 Specdb::CMs 279873 HMDB0029190 FOBI:030501