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Gaultherin

PubChem CID: 5315244

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Compound Synonyms Gaultherin, 490-67-5, MONOTROPITOSIDE, Monotropitin, methyl 2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxybenzoate, 39519L80TD, Monotropitosid, Monotropeoside, UNII-39519L80TD, methylsalicylate-GX, Gaultherin (Standard), GAULTHERIN [MI], SCHEMBL615462, MEGxp0_000158, ACon1_000261, HY-N1965R, DTXSID20878440, CHEBI:139449, methylsalicylate beta-primeveroside, HY-N1965, AKOS040757683, FG42760, NCGC00180731-02, DA-63711, MS-28045, CS-0018284, METHYL SALICYLATE .BETA.-PRIMEVEROSIDE, BRD-K54142860-001-01-7, Q27256859, methylsalicylate O-beta-D-xylopyranosyl-(1->6)-O-beta-D-glucopyranoside, METHYL 2-O-.BETA.-D-XYLOSYL-(1->6)-.BETA.-D-GLUCOPYRANOSYLSALICYLATE, BENZOIC ACID, 2-((6-O-.BETA.-D-XYLOPYRANOSYL-.BETA.-D-GLUCOPYRANOSYL)OXY)-, METHYL ESTER, Methyl 2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2S,3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)benzoate, NCGC00180731-02_C19H26O12_Methyl 2-{[6-O-(beta-D-xylopyranosyl)-beta-D-glucopyranosyl]oxy}benzoate
Topological Polar Surface Area 185.0
Hydrogen Bond Donor Count 6.0
Heavy Atom Count 31.0
Description Monotropeoside is a member of the class of compounds known as phenolic glycosides. Phenolic glycosides 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. Monotropeoside is soluble (in water) and a very weakly acidic compound (based on its pKa). Monotropeoside can be found in bilberry, which makes monotropeoside a potential biomarker for the consumption of this food product.
Isotope Atom Count 0.0
Molecular Complexity 590.0
Database Name cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem
Defined Atom Stereocenter Count 9.0
Iupac Name methyl 2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxybenzoate
Prediction Hob 0.0
Xlogp -2.5
Molecular Formula C19H26O12
Prediction Swissadme 0.0
Inchi Key VHUNCYDAXJGCLO-AHMNSWSSSA-N
Fcsp3 0.631578947368421
Logs -1.653
Rotatable Bond Count 7.0
Logd -0.617
Compound Name Gaultherin
Prediction Hob Swissadme 0.0
Exact Mass 446.142
Formal Charge 0.0
Monoisotopic Mass 446.142
Hydrogen Bond Acceptor Count 12.0
Molecular Weight 446.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 0.0
Esol -0.7391368064516132
Inchi InChI=1S/C19H26O12/c1-27-17(26)8-4-2-3-5-10(8)30-19-16(25)14(23)13(22)11(31-19)7-29-18-15(24)12(21)9(20)6-28-18/h2-5,9,11-16,18-25H,6-7H2,1H3/t9-,11-,12+,13-,14+,15-,16-,18+,19-/m1/s1
Smiles COC(=O)C1=CC=CC=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O)O)O
Nring 3.0
Defined Bond Stereocenter Count 0.0

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