1.0 2010-04-08 22:15:28 UTC 2019-11-26 03:19:54 UTC FDB021107 Demethylsimmondsin Constituent of jojoba meal. Demethylsimmondsin is found in coffee and coffee products, fats and oils, and nuts. De-O-methylsimmondsin Demethylsimmondsin C15H23NO9 361.3444 361.137281339 2-[(1E)-2,4-dihydroxy-3-methoxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexylidene]acetonitrile 2-[(1E)-2,4-dihydroxy-3-methoxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexylidene]acetonitrile 135105-75-8 COC1C(O)CC(OC2OC(CO)C(O)C(O)C2O)\C(=C\C#N)C1O InChI=1S/C15H23NO9/c1-23-14-7(18)4-8(6(2-3-16)10(14)19)24-15-13(22)12(21)11(20)9(5-17)25-15/h2,7-15,17-22H,4-5H2,1H3/b6-2- SDYUFOBSNZFKRM-KXFIGUGUSA-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 Dialkyl ethers 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 Dialkyl ether Ether 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 -1.59 ALOGPS logs -0.68 ALOGPS solubility 7.56e+01 g/l ALOGPS logp -3.6 ChemAxon pka_strongest_acidic 12.18 ChemAxon pka_strongest_basic -3 ChemAxon iupac 2-[(1E)-2,4-dihydroxy-3-methoxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexylidene]acetonitrile ChemAxon average_mass 361.3444 ChemAxon mono_mass 361.137281339 ChemAxon smiles COC1C(O)CC(OC2OC(CO)C(O)C(O)C2O)\C(=C\C#N)C1O ChemAxon formula C15H23NO9 ChemAxon inchi InChI=1S/C15H23NO9/c1-23-14-7(18)4-8(6(2-3-16)10(14)19)24-15-13(22)12(21)11(20)9(5-17)25-15/h2,7-15,17-22H,4-5H2,1H3/b6-2- ChemAxon inchikey SDYUFOBSNZFKRM-KXFIGUGUSA-N ChemAxon polar_surface_area 172.86 ChemAxon refractivity 81.1 ChemAxon polarizability 34.36 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 10 ChemAxon donor_count 6 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 26403 Specdb::CMs 47177 Specdb::CMs 147705 Specdb::MsMs 324532 Specdb::MsMs 324533 Specdb::MsMs 324534 Specdb::MsMs 372964 Specdb::MsMs 372965 Specdb::MsMs 372966 Specdb::MsMs 2805426 Specdb::MsMs 2805427 Specdb::MsMs 2805428 Specdb::MsMs 2876780 Specdb::MsMs 2876781 Specdb::MsMs 2876782 Specdb::NmrOneD 45362 Specdb::NmrOneD 45363 Specdb::NmrOneD 45364 Specdb::NmrOneD 45365 Specdb::NmrOneD 45366 Specdb::NmrOneD 45367 Specdb::NmrOneD 45368 Specdb::NmrOneD 45369 Specdb::NmrOneD 45370 Specdb::NmrOneD 45371 Specdb::NmrOneD 45372 Specdb::NmrOneD 45373 Specdb::NmrOneD 45374 Specdb::NmrOneD 45375 Specdb::NmrOneD 45376 Specdb::NmrOneD 45377 Specdb::NmrOneD 45378 Specdb::NmrOneD 45379 Specdb::NmrOneD 45380 Specdb::NmrOneD 45381 HMDB41208 #<Reference:0x000055ce316af770> 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