1.0 2010-04-08 22:13:14 UTC 2019-11-26 03:15:01 UTC FDB017664 Di-demethylsimmondsin 4-alpha-D-glucoside Constituent of jojoba meal (Simmonsia chinensis). Di-demethylsimmondsin 4-alpha-D-glucoside is found in coffee and coffee products, fats and oils, and nuts. Di-demethyl-4-O-a-D-glucopyranosylsimmondsin Di-demethylsimmondsin 4-alpha-D-glucopyranoside Di-demethylsimmondsin 4-alpha-D-glucoside Di-demethylsimmondsin 4-O-a-D-glucopyranoside Dide-O-methyl-4-O-a-D-glucopyranosylsimmondsin C20H31NO14 509.4584 509.174454705 2-[(1E)-2,3-dihydroxy-4,6-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})cyclohexylidene]acetonitrile 2-[(1E)-2,3-dihydroxy-4,6-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})cyclohexylidene]acetonitrile 370068-00-1 OCC1OC(OC2CC(OC3OC(CO)C(O)C(O)C3O)\C(=C\C#N)C(O)C2O)C(O)C(O)C1O InChI=1S/C20H31NO14/c21-2-1-6-7(32-19-17(30)15(28)13(26)9(4-22)34-19)3-8(12(25)11(6)24)33-20-18(31)16(29)14(27)10(5-23)35-20/h1,7-20,22-31H,3-5H2/b6-1- XJQKQFRVSPIUIR-BHQIHCQQSA-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 -2.16 ALOGPS logs -0.60 ALOGPS solubility 1.29e+02 g/l ALOGPS logp -6 ChemAxon pka_strongest_acidic 11.87 ChemAxon pka_strongest_basic -3.5 ChemAxon iupac 2-[(1E)-2,3-dihydroxy-4,6-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})cyclohexylidene]acetonitrile ChemAxon average_mass 509.4584 ChemAxon mono_mass 509.174454705 ChemAxon smiles OCC1OC(OC2CC(OC3OC(CO)C(O)C(O)C3O)\C(=C\C#N)C(O)C2O)C(O)C(O)C1O ChemAxon formula C20H31NO14 ChemAxon inchi InChI=1S/C20H31NO14/c21-2-1-6-7(32-19-17(30)15(28)13(26)9(4-22)34-19)3-8(12(25)11(6)24)33-20-18(31)16(29)14(27)10(5-23)35-20/h1,7-20,22-31H,3-5H2/b6-1- ChemAxon inchikey XJQKQFRVSPIUIR-BHQIHCQQSA-N ChemAxon polar_surface_area 263.01 ChemAxon refractivity 108.76 ChemAxon polarizability 47.77 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 15 ChemAxon donor_count 10 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 25742 Specdb::NmrOneD 25743 Specdb::NmrOneD 25744 Specdb::NmrOneD 25745 Specdb::NmrOneD 25746 Specdb::NmrOneD 25747 Specdb::NmrOneD 25748 Specdb::NmrOneD 25749 Specdb::NmrOneD 25750 Specdb::NmrOneD 25751 Specdb::NmrOneD 25752 Specdb::NmrOneD 25753 Specdb::NmrOneD 25754 Specdb::NmrOneD 25755 Specdb::NmrOneD 25756 Specdb::NmrOneD 25757 Specdb::NmrOneD 25758 Specdb::NmrOneD 25759 Specdb::NmrOneD 25760 Specdb::NmrOneD 25761 Specdb::MsMs 102570 Specdb::MsMs 102571 Specdb::MsMs 102572 Specdb::MsMs 168414 Specdb::MsMs 168415 Specdb::MsMs 168416 Specdb::MsMs 2743705 Specdb::MsMs 2743706 Specdb::MsMs 2743707 Specdb::MsMs 2934534 Specdb::MsMs 2934535 Specdb::MsMs 2934536 Specdb::CMs 14255 Specdb::CMs 45763 Specdb::CMs 171433 Specdb::CMs 171435 Specdb::CMs 171437 Specdb::CMs 171439 Specdb::CMs 171441 Specdb::CMs 171443 Specdb::CMs 171445 Specdb::CMs 171448 Specdb::CMs 171450 Specdb::CMs 171452 Specdb::CMs 171454 Specdb::CMs 171456 Specdb::CMs 171458 Specdb::CMs 171460 Specdb::CMs 171463 Specdb::CMs 171465 Specdb::CMs 171467 Specdb::CMs 171469 Specdb::CMs 171471 Specdb::CMs 171474 Specdb::CMs 171476 Specdb::CMs 171478 Specdb::CMs 171480 HMDB38329 #<Reference:0x000055ce2c5836a8> 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