1.0 2019-10-16 14:42:00 UTC 2019-10-16 14:42:00 UTC FDB093761 Syringic acid glucuronide C15H18O11 374.298 374.0849114 (2S,3S,4S,5R,6S)-6-(4-carboxy-2,6-dimethoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (2S,3S,4S,5R,6S)-6-(4-carboxy-2,6-dimethoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid [H][C@@]1(OC2=C(OC)C=C(C=C2OC)C(O)=O)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O InChI=1S/C15H18O11/c1-23-6-3-5(13(19)20)4-7(24-2)11(6)25-15-10(18)8(16)9(17)12(26-15)14(21)22/h3-4,8-10,12,15-18H,1-2H3,(H,19,20)(H,21,22)/t8-,9-,10+,12-,15+/m0/s1 WOGNQDHJFYPQMD-YGMDGNCASA-N belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). Coumarins and derivatives Organic compounds Phenylpropanoids and polyketides Coumarins and derivatives Aromatic heteropolycyclic compounds 1-benzopyrans 1-hydroxy-2-unsubstituted benzenoids 2-benzopyrans Arylsulfates Heteroaromatic compounds Hydrocarbon derivatives Isocoumarins and derivatives Lactones Organic oxides Organooxygen compounds Oxacyclic compounds Pyranones and derivatives Sulfuric acid monoesters 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 2-benzopyran Aromatic heteropolycyclic compound Arylsulfate Benzenoid Benzopyran Coumarin Heteroaromatic compound Hydrocarbon derivative Isocoumarin Lactone Organic oxide Organic oxygen compound Organic sulfuric acid or derivatives Organoheterocyclic compound Organooxygen compound Oxacycle Pyran Pyranone Sulfate-ester Sulfuric acid ester Sulfuric acid monoester logp -0.63 ALOGPS logs -1.65 ALOGPS solubility 8.39e+00 g/l ALOGPS logp -0.94 ChemAxon pka_strongest_acidic 2.86 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac (2S,3S,4S,5R,6S)-6-(4-carboxy-2,6-dimethoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid ChemAxon average_mass 374.298 ChemAxon mono_mass 374.0849114 ChemAxon smiles [H][C@@]1(OC2=C(OC)C=C(C=C2OC)C(O)=O)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O ChemAxon formula C15H18O11 ChemAxon inchi InChI=1S/C15H18O11/c1-23-6-3-5(13(19)20)4-7(24-2)11(6)25-15-10(18)8(16)9(17)12(26-15)14(21)22/h3-4,8-10,12,15-18H,1-2H3,(H,19,20)(H,21,22)/t8-,9-,10+,12-,15+/m0/s1 ChemAxon inchikey WOGNQDHJFYPQMD-YGMDGNCASA-N ChemAxon polar_surface_area 172.21 ChemAxon refractivity 80.23 ChemAxon polarizability 34.13 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 11 ChemAxon donor_count 5 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 168794 Specdb::NmrOneD 75572 Specdb::NmrOneD 75573 Specdb::NmrOneD 75574 Specdb::NmrOneD 75575 Specdb::NmrOneD 75576 Specdb::NmrOneD 75577 Specdb::NmrOneD 75578 Specdb::NmrOneD 75579 Specdb::NmrOneD 75580 Specdb::NmrOneD 75581 Specdb::NmrOneD 75582 Specdb::NmrOneD 75583 Specdb::NmrOneD 75584 Specdb::NmrOneD 75585 Specdb::NmrOneD 75586 Specdb::NmrOneD 75587 Specdb::NmrOneD 75588 Specdb::NmrOneD 75589 Specdb::NmrOneD 75590 Specdb::NmrOneD 75591 Specdb::MsMs 239899 Specdb::MsMs 239900 Specdb::MsMs 239901 Specdb::MsMs 241954 Specdb::MsMs 241955 Specdb::MsMs 241956 Specdb::MsMs 2820003 Specdb::MsMs 2820004 Specdb::MsMs 2820005 Specdb::MsMs 2889757 Specdb::MsMs 2889758 Specdb::MsMs 2889759 FOBI:030350