1.0 2010-04-08 22:06:37 UTC 2019-11-26 03:00:29 UTC FDB005301 Luteolin 7-glucuronylglucoside Luteolin 7-glucuronylglucoside is slightly soluble (in water) and a weakly acidic compound (based on its pKa). Luteolin 7-glucuronylglucoside can be found in cumin, which makes luteolin 7-glucuronylglucoside a potential biomarker for the consumption of this food product. Luteolin 7-glucuronosyl-glucoside Luteolin 7-glucuronylglucoside C27H28O16 608.5016 608.137734848 (2S,3S,4S,5R,6R)-6-{[(2S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-4,5-dihydroxyoxan-2-yl]methoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (2S,3S,4S,5R,6R)-6-{[(2S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]-4,5-dihydroxyoxan-2-yl]methoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid 491-70-3 O[C@H]1C[C@@H](CO[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)O[C@H]([C@@H]1O)C1=C(O)C2=C(OC(=CC2=O)C2=CC(O)=C(O)C=C2)C=C1O InChI=1S/C27H28O16/c28-10-2-1-8(3-11(10)29)15-5-12(30)17-16(42-15)6-13(31)18(20(17)34)24-19(33)14(32)4-9(41-24)7-40-27-23(37)21(35)22(36)25(43-27)26(38)39/h1-3,5-6,9,14,19,21-25,27-29,31-37H,4,7H2,(H,38,39)/t9-,14-,19+,21-,22-,23+,24-,25-,27+/m0/s1 YRCCCZBYQQKXBG-NOCQWBJNSA-N belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton. Ergosterols and derivatives Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Ergostane steroids Aliphatic homopolycyclic compounds 3-hydroxy delta-7-steroids Cyclic alcohols and derivatives Delta-7-steroids Hydrocarbon derivatives Secondary alcohols 3-hydroxy-delta-7-steroid 3-hydroxysteroid Alcohol Aliphatic homopolycyclic compound Cyclic alcohol Delta-7-steroid Ergosterol-skeleton Hydrocarbon derivative Hydroxysteroid Organic oxygen compound Organooxygen compound Secondary alcohol logp 0.30 ALOGPS logs -2.42 ALOGPS solubility 2.34e+00 g/l ALOGPS logp -1.1 ChemAxon pka_strongest_acidic 3.19 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac (2S,3S,4S,5R,6R)-6-{[(2S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-4,5-dihydroxyoxan-2-yl]methoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid ChemAxon average_mass 608.5016 ChemAxon mono_mass 608.137734848 ChemAxon smiles O[C@H]1C[C@@H](CO[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)O[C@H]([C@@H]1O)C1=C(O)C2=C(OC(=CC2=O)C2=CC(O)=C(O)C=C2)C=C1O ChemAxon formula C27H28O16 ChemAxon inchi InChI=1S/C27H28O16/c28-10-2-1-8(3-11(10)29)15-5-12(30)17-16(42-15)6-13(31)18(20(17)34)24-19(33)14(32)4-9(41-24)7-40-27-23(37)21(35)22(36)25(43-27)26(38)39/h1-3,5-6,9,14,19,21-25,27-29,31-37H,4,7H2,(H,38,39)/t9-,14-,19+,21-,22-,23+,24-,25-,27+/m0/s1 ChemAxon inchikey YRCCCZBYQQKXBG-NOCQWBJNSA-N ChemAxon polar_surface_area 273.36 ChemAxon refractivity 139.2 ChemAxon polarizability 58.6 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 16 ChemAxon donor_count 10 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 80322 Specdb::MsMs 80323 Specdb::MsMs 80324 Specdb::MsMs 141159 Specdb::MsMs 141160 Specdb::MsMs 141161 Specdb::MsMs 3601631 Specdb::MsMs 3601632 Specdb::MsMs 3601633 Specdb::MsMs 3601634 Specdb::MsMs 3601635 Specdb::MsMs 3601636 Cumin Type 1 specific Cuminum cyminum 52462