1.0 2010-04-08 22:06:40 UTC 2019-11-26 03:00:33 UTC FDB005419 Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside Leucopelargonidin 3-o-alpha-l-rhamno-beta-d-glucopyranoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Leucopelargonidin 3-o-alpha-l-rhamno-beta-d-glucopyranoside can be found in loquat, which makes leucopelargonidin 3-o-alpha-l-rhamno-beta-d-glucopyranoside a potential biomarker for the consumption of this food product. C27H34O15 598.5499 598.189770418 2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4,5,7-triol 2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4,5,7-triol C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(O)C4=C(O)C=C(O)C=C4OC3C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O InChI=1S/C27H34O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-37H,8H2,1H3/t9-,15+,17-,18+,19?,20+,21-,22+,23+,24?,25?,26+,27-/m0/s1 NODFKYJZPMLAJM-PATRHMBYSA-N belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Flavonoid-3-O-glycosides Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Aromatic heteropolycyclic compounds 1-benzopyrans 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 4'-hydroxyflavonoids 4-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids Acetals Alkyl aryl ethers Benzene and substituted derivatives Disaccharides Hydrocarbon derivatives Leucoanthocyanidins O-glycosyl compounds Oxacyclic compounds Oxanes Polyols Secondary alcohols 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 4'-hydroxyflavonoid 4-hydroxyflavonoid 5-hydroxyflavonoid 7-hydroxyflavonoid Acetal Alcohol Alkyl aryl ether Aromatic heteropolycyclic compound Benzenoid Benzopyran Chromane Disaccharide Ether Flavan Flavonoid-3-o-glycoside Glycosyl compound Hydrocarbon derivative Hydroxyflavonoid Leucoanthocyanidin-skeleton Monocyclic benzene moiety O-glycosyl compound Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Polyol Secondary alcohol logp -0.72 ALOGPS logs -1.84 ALOGPS solubility 8.62e+00 g/l ALOGPS logp -1.3 ChemAxon pka_strongest_acidic 9.08 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4,5,7-triol ChemAxon average_mass 598.5499 ChemAxon mono_mass 598.189770418 ChemAxon smiles C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(O)C4=C(O)C=C(O)C=C4OC3C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ChemAxon formula C27H34O15 ChemAxon inchi InChI=1S/C27H34O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-37H,8H2,1H3/t9-,15+,17-,18+,19?,20+,21-,22+,23+,24?,25?,26+,27-/m0/s1 ChemAxon inchikey NODFKYJZPMLAJM-PATRHMBYSA-N ChemAxon polar_surface_area 248.45 ChemAxon refractivity 136.51 ChemAxon polarizability 57.6 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 15 ChemAxon donor_count 10 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 61242 Specdb::MsMs 61243 Specdb::MsMs 61244 Specdb::MsMs 117732 Specdb::MsMs 117733 Specdb::MsMs 117734 Specdb::MsMs 3601751 Specdb::MsMs 3601752 Specdb::MsMs 3601753 Specdb::MsMs 3601754 Specdb::MsMs 3601755 Specdb::MsMs 3601756 Loquat Type 1 specific Eriobotrya japonica 32224