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beta-Phenylethanol beta-D-rutinoside

PubChem CID: 11166301

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Compound Synonyms MEGxp0_000793, ACon1_000975, DTXSID001165902, beta-Phenylethanol beta-D-rutinoside, AKOS040739974, NCGC00169796-01, NCGC00169796-02, BRD-K76613438-001-01-4, 2-phenylethyl 6-O-alpha-l-rhamnopyranosyl-beta-d-glucopyranoside, 2-Phenylethyl 6-O-(6-deoxy-I+/--L-mannopyranosyl)-I(2)-D-glucopyranoside, NCGC00169796-02_C20H30O10_2-Phenylethyl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside
Topological Polar Surface Area 158.0
Hydrogen Bond Donor Count 6.0
Heavy Atom Count 30.0
Description Beta-phenylethanol beta-d-rutinoside is a member of the class of compounds known as O-glycosyl compounds. O-glycosyl compounds are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. Beta-phenylethanol beta-d-rutinoside is soluble (in water) and a very weakly acidic compound (based on its pKa). Beta-phenylethanol beta-d-rutinoside can be found in common grape, which makes beta-phenylethanol beta-d-rutinoside a potential biomarker for the consumption of this food product.
Isotope Atom Count 0.0
Molecular Complexity 516.0
Database Name cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem
Defined Atom Stereocenter Count 10.0
Iupac Name (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(2-phenylethoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol
Prediction Hob 0.0
Xlogp -1.7
Molecular Formula C20H30O10
Prediction Swissadme 0.0
Inchi Key OKUGUNDXBGUFPA-OCGSKHJZSA-N
Fcsp3 0.7
Logs -2.844
Rotatable Bond Count 7.0
Logd 1.32
Compound Name beta-Phenylethanol beta-D-rutinoside
Prediction Hob Swissadme 0.0
Exact Mass 430.184
Formal Charge 0.0
Monoisotopic Mass 430.184
Hydrogen Bond Acceptor Count 10.0
Molecular Weight 430.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 0.0
Esol -1.09859
Inchi InChI=1S/C20H30O10/c1-10-13(21)15(23)17(25)20(29-10)28-9-12-14(22)16(24)18(26)19(30-12)27-8-7-11-5-3-2-4-6-11/h2-6,10,12-26H,7-9H2,1H3/t10-,12+,13-,14+,15+,16-,17+,18+,19+,20+/m0/s1
Smiles C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCCC3=CC=CC=C3)O)O)O)O)O)O
Nring 3.0
Defined Bond Stereocenter Count 0.0