1.0 2010-04-08 22:09:29 UTC 2019-11-26 03:04:37 UTC FDB011139 Methyl salicylate O-[rhamnosyl-(1->6)-glucoside] Constituent of the fruit of purple passion fruit (Passiflora edulis). Methyl salicylate O-[rhamnosyl-(1->6)-glucoside] is found in fruits. Methyl 2-hydroxybenzoate O-[a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] Methyl salicylate O-[a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] Methyl salicylate O-[a-L-rhamnosyl-(1->6)-b-D-glucoside] Methyl salicylate O-[rhamnosyl-(1->6)-glucoside] C20H28O12 460.4291 460.15807636 methyl 2-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]benzoate methyl 2-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]benzoate 328-39-2 COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C20H28O12/c1-8-12(21)14(23)16(25)19(30-8)29-7-11-13(22)15(24)17(26)20(32-11)31-10-6-4-3-5-9(10)18(27)28-2/h3-6,8,11-17,19-26H,7H2,1-2H3 CTLIPTKQWTWERE-UHFFFAOYSA-N belongs to the class of organic compounds known as phenolic glycosides. These 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. Phenolic glycosides Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aromatic heteromonocyclic compounds Acetals Benzoic acid esters Benzoyl derivatives Disaccharides Hydrocarbon derivatives Methyl esters Monocarboxylic acids and derivatives O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenol ethers Phenoxy compounds Polyols Secondary alcohols Acetal Alcohol Aromatic heteromonocyclic compound Benzenoid Benzoate ester Benzoic acid or derivatives Benzoyl Carboxylic acid derivative Carboxylic acid ester Disaccharide Hydrocarbon derivative Methyl ester Monocarboxylic acid or derivatives Monocyclic benzene moiety O-glycosyl compound Organic oxide Organoheterocyclic compound Oxacycle Oxane Phenol ether Phenolic glycoside Phenoxy compound Polyol Secondary alcohol logp -0.84 ALOGPS logs -1.51 ALOGPS solubility 1.43e+01 g/l ALOGPS logp -1.3 ChemAxon pka_strongest_acidic 11.91 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac methyl 2-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]benzoate ChemAxon average_mass 460.4291 ChemAxon mono_mass 460.15807636 ChemAxon smiles COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O ChemAxon formula C20H28O12 ChemAxon inchi InChI=1S/C20H28O12/c1-8-12(21)14(23)16(25)19(30-8)29-7-11-13(22)15(24)17(26)20(32-11)31-10-6-4-3-5-9(10)18(27)28-2/h3-6,8,11-17,19-26H,7H2,1-2H3 ChemAxon inchikey CTLIPTKQWTWERE-UHFFFAOYSA-N ChemAxon polar_surface_area 184.6 ChemAxon refractivity 103.08 ChemAxon polarizability 44.67 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 11 ChemAxon donor_count 6 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 10538 Specdb::CMs 43114 Specdb::CMs 131742 Specdb::CMs 139476 Specdb::MsMs 94983 Specdb::MsMs 94984 Specdb::MsMs 94985 Specdb::MsMs 159138 Specdb::MsMs 159139 Specdb::MsMs 159140 Specdb::MsMs 2819379 Specdb::MsMs 2819380 Specdb::MsMs 2819381 Specdb::MsMs 2889058 Specdb::MsMs 2889059 Specdb::MsMs 2889060 Specdb::NmrOneD 118298 Specdb::NmrOneD 118299 Specdb::NmrOneD 118300 Specdb::NmrOneD 118301 Specdb::NmrOneD 118302 Specdb::NmrOneD 118303 Specdb::NmrOneD 118304 Specdb::NmrOneD 118305 Specdb::NmrOneD 118306 Specdb::NmrOneD 118307 Specdb::NmrOneD 118308 Specdb::NmrOneD 118309 Specdb::NmrOneD 118310 Specdb::NmrOneD 118311 Specdb::NmrOneD 118312 Specdb::NmrOneD 118313 Specdb::NmrOneD 118314 Specdb::NmrOneD 118315 Specdb::NmrOneD 118316 Specdb::NmrOneD 118317 HMDB33138 #<Reference:0x000055ce327a6d80> Fruits Unknown generic