1.0 2010-04-08 22:15:28 UTC 2019-11-26 03:19:54 UTC FDB021106 Di-demethylsimmondsin Constituent of jojoba meal. Di-demethylsimmondsin is found in coffee and coffee products, fats and oils, and nuts. Di-demethylsimmondsin Dide-O-methylsimmondsin C14H21NO9 347.3178 347.121631275 2-[(1E)-2,3,4-trihydroxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexylidene]acetonitrile 2-[(1E)-2,3,4-trihydroxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexylidene]acetonitrile 135074-86-1 OCC1OC(OC2CC(O)C(O)C(O)\C2=C/C#N)C(O)C(O)C1O InChI=1S/C14H21NO9/c15-2-1-5-7(3-6(17)10(19)9(5)18)23-14-13(22)12(21)11(20)8(4-16)24-14/h1,6-14,16-22H,3-4H2/b5-1- MRQYIJOEUFLPMV-KTAJNNJTSA-N belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. O-glycosyl compounds Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aliphatic heteromonocyclic compounds Acetals Cyclitols and derivatives Hexoses Hydrocarbon derivatives Nitriles Organopnictogen compounds Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Acetal Alcohol Aliphatic heteromonocyclic compound Carbonitrile Cyclic alcohol Cyclitol or derivatives Hexose monosaccharide Hydrocarbon derivative Monosaccharide Nitrile O-glycosyl compound Organic nitrogen compound Organoheterocyclic compound Organonitrogen compound Organopnictogen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol logp -1.89 ALOGPS logs -0.57 ALOGPS solubility 9.43e+01 g/l ALOGPS logp -4.2 ChemAxon pka_strongest_acidic 12.13 ChemAxon pka_strongest_basic -3 ChemAxon iupac 2-[(1E)-2,3,4-trihydroxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexylidene]acetonitrile ChemAxon average_mass 347.3178 ChemAxon mono_mass 347.121631275 ChemAxon smiles OCC1OC(OC2CC(O)C(O)C(O)\C2=C/C#N)C(O)C(O)C1O ChemAxon formula C14H21NO9 ChemAxon inchi InChI=1S/C14H21NO9/c15-2-1-5-7(3-6(17)10(19)9(5)18)23-14-13(22)12(21)11(20)8(4-16)24-14/h1,6-14,16-22H,3-4H2/b5-1- ChemAxon inchikey MRQYIJOEUFLPMV-KTAJNNJTSA-N ChemAxon polar_surface_area 183.86 ChemAxon refractivity 76.35 ChemAxon polarizability 32.39 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 10 ChemAxon donor_count 7 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 18388 Specdb::CMs 47176 Specdb::CMs 161652 Specdb::NmrOneD 45342 Specdb::NmrOneD 45343 Specdb::NmrOneD 45344 Specdb::NmrOneD 45345 Specdb::NmrOneD 45346 Specdb::NmrOneD 45347 Specdb::NmrOneD 45348 Specdb::NmrOneD 45349 Specdb::NmrOneD 45350 Specdb::NmrOneD 45351 Specdb::NmrOneD 45352 Specdb::NmrOneD 45353 Specdb::NmrOneD 45354 Specdb::NmrOneD 45355 Specdb::NmrOneD 45356 Specdb::NmrOneD 45357 Specdb::NmrOneD 45358 Specdb::NmrOneD 45359 Specdb::NmrOneD 45360 Specdb::NmrOneD 45361 Specdb::MsMs 306772 Specdb::MsMs 306773 Specdb::MsMs 306774 Specdb::MsMs 350518 Specdb::MsMs 350519 Specdb::MsMs 350520 Specdb::MsMs 2705951 Specdb::MsMs 2705952 Specdb::MsMs 2705953 Specdb::MsMs 2999035 Specdb::MsMs 2999036 Specdb::MsMs 2999037 HMDB41207 #<Reference:0x000055ce3232ea78> Arabica coffee Type 1 specific Coffea arabica 13443 Coffee and coffee products Unknown generic Fats and oils Unknown generic Nuts Unknown generic Robusta coffee Type 1 specific Coffea canephora 49390