1.0 2010-04-08 22:06:29 UTC 2019-11-26 03:00:19 UTC FDB004985 Vitexin 2''-xyloside Vitexin 2''-xyloside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Vitexin 2''-xyloside can be found in lemon, which makes vitexin 2''-xyloside a potential biomarker for the consumption of this food product. 2''-O-Xylosylvitexin Vitexin 2''-O-xyloside Vitexin 2''-xyloside C26H28O14 564.4921 564.147905604 8-[(3R,4S,5S,6R)-3-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one 8-[(3R,4S,5S,6R)-3-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one 3681-93-4 OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)OC2C2=C(O)C=C(O)C3=C2OC(=CC3=O)C2=CC=C(O)C=C2)[C@H](O)[C@H]1O InChI=1S/C26H28O14/c27-7-15-19(33)21(35)25(40-26-22(36)20(34)16(8-28)39-26)24(38-15)18-12(31)5-11(30)17-13(32)6-14(37-23(17)18)9-1-3-10(29)4-2-9/h1-6,15-16,19-22,24-31,33-36H,7-8H2/t15-,16-,19-,20+,21+,22-,24?,25-,26+/m1/s1 BBUDILRMCLBZGM-AOGPCRGDSA-N belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. Stigmastanes and derivatives Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Stigmastanes and derivatives Aliphatic homopolycyclic compounds 3-beta-hydroxysteroids 3-hydroxy delta-7-steroids Cyclic alcohols and derivatives Delta-7-steroids Hydrocarbon derivatives Secondary alcohols Triterpenoids 3-beta-hydroxysteroid 3-hydroxy-delta-7-steroid 3-hydroxysteroid Alcohol Aliphatic homopolycyclic compound Cyclic alcohol Delta-7-steroid Hydrocarbon derivative Hydroxysteroid Organic oxygen compound Organooxygen compound Secondary alcohol Stigmastane-skeleton Triterpenoid logp -0.33 ALOGPS logs -2.19 ALOGPS solubility 3.63e+00 g/l ALOGPS logp -1.2 ChemAxon pka_strongest_acidic 6.2 ChemAxon pka_strongest_basic -3 ChemAxon iupac 8-[(3R,4S,5S,6R)-3-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one ChemAxon average_mass 564.4921 ChemAxon mono_mass 564.147905604 ChemAxon smiles OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)OC2C2=C(O)C=C(O)C3=C2OC(=CC3=O)C2=CC=C(O)C=C2)[C@H](O)[C@H]1O ChemAxon formula C26H28O14 ChemAxon inchi InChI=1S/C26H28O14/c27-7-15-19(33)21(35)25(40-26-22(36)20(34)16(8-28)39-26)24(38-15)18-12(31)5-11(30)17-13(32)6-14(37-23(17)18)9-1-3-10(29)4-2-9/h1-6,15-16,19-22,24-31,33-36H,7-8H2/t15-,16-,19-,20+,21+,22-,24?,25-,26+/m1/s1 ChemAxon inchikey BBUDILRMCLBZGM-AOGPCRGDSA-N ChemAxon polar_surface_area 236.06 ChemAxon refractivity 132.48 ChemAxon polarizability 53.55 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 14 ChemAxon donor_count 9 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 81552 Specdb::MsMs 81553 Specdb::MsMs 81554 Specdb::MsMs 142674 Specdb::MsMs 142675 Specdb::MsMs 142676 Specdb::MsMs 3601232 Specdb::MsMs 3601233 Specdb::MsMs 3601234 Specdb::MsMs 3601235 Specdb::MsMs 3601236 Specdb::MsMs 3601237 Lemon Type 1 specific Citrus limon 2708