1.0 2020-04-02 17:49:26 UTC 2020-04-02 17:49:28 UTC FDB097330 Pallidol 3-O-glucoside C37H74NO8P 691.972 691.515205345 2-(hydroxymethyl)-6-{[(1R,8R,9R,16R)-6,12,14-trihydroxy-8,16-bis(4-hydroxyphenyl)tetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-2,4,6,10,12,14-hexaen-4-yl]oxy}oxane-3,4,5-triol 2-(hydroxymethyl)-6-{[(1R,8R,9R,16R)-6,12,14-trihydroxy-8,16-bis(4-hydroxyphenyl)tetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-2,4,6,10,12,14-hexaen-4-yl]oxy}oxane-3,4,5-triol [H][C@@](COC(=O)CCCCCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC InChI=1S/C37H74NO8P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-24-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38(3,4)5)46-37(40)30-28-26-23-13-11-9-7-2/h35H,6-34H2,1-5H3/t35-/m1/s1 KPRFWGHYCQLGIB-PGUFJCEWSA-N belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Phenolic glycosides Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Acetals Alkyl glycosides Benzene and substituted derivatives Fatty acyl glycosides of mono- and disaccharides Hydrocarbon derivatives Indanes Monosaccharides O-glycosyl compounds Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Acetal Alcohol Alkyl glycoside Aromatic heteropolycyclic compound Benzenoid Fatty acyl Fatty acyl glycoside Fatty acyl glycoside of mono- or disaccharide Hydrocarbon derivative Indane Monocyclic benzene moiety Monosaccharide O-glycosyl compound Organoheterocyclic compound Oxacycle Oxane Phenol Phenolic glycoside Polyol Primary alcohol Secondary alcohol logp 2.55 ALOGPS logs -3.76 ALOGPS solubility 1.07e-01 g/l ALOGPS logp 3.05 ChemAxon pka_strongest_acidic 9.14 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 2-(hydroxymethyl)-6-{[(1R,8R,9R,16R)-6,12,14-trihydroxy-8,16-bis(4-hydroxyphenyl)tetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-2,4,6,10,12,14-hexaen-4-yl]oxy}oxane-3,4,5-triol ChemAxon average_mass 691.972 ChemAxon mono_mass 691.515205345 ChemAxon smiles [H][C@@](COC(=O)CCCCCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC ChemAxon formula C37H74NO8P ChemAxon inchi InChI=1S/C37H74NO8P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-24-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38(3,4)5)46-37(40)30-28-26-23-13-11-9-7-2/h35H,6-34H2,1-5H3/t35-/m1/s1 ChemAxon inchikey KPRFWGHYCQLGIB-PGUFJCEWSA-N ChemAxon polar_surface_area 200.53 ChemAxon refractivity 160.09 ChemAxon polarizability 63.29 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 11 ChemAxon donor_count 9 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 241582 Specdb::MsMs 241583 Specdb::MsMs 241584 Specdb::MsMs 243637 Specdb::MsMs 243638 Specdb::MsMs 243639 Milk (Cow) Type 2 specific 19.26475 103.0 0.238 uM