1.0 2010-04-08 22:10:52 UTC 2019-11-26 03:08:56 UTC FDB013725 Cofaryloside Constituent of green coffee beans. Cofaryloside is found in coffee and coffee products. Cofaryloside Lithocholic acid, methyl ester Methyl 3alpha-hydroxy-5beta-cholan-24-oate Methyl lithocholate C26H42O10 514.6057 514.277797564 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10,14-dihydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10,14-dihydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate 63558-43-0 CC1(CCCC2(C)C1CCC13CC(CCC21O)C(O)(CO)C3)C(=O)OC1OC(CO)C(O)C(O)C1O InChI=1S/C26H42O10/c1-22(21(32)36-20-19(31)18(30)17(29)15(11-27)35-20)6-3-7-23(2)16(22)5-8-24-10-14(4-9-26(23,24)34)25(33,12-24)13-28/h14-20,27-31,33-34H,3-13H2,1-2H3 VEZJUFUSLIUNOY-UHFFFAOYSA-N belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. Diterpene glycosides Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene glycosides Aliphatic heteropolycyclic compounds Acetals Carbonyl compounds Carboxylic acid esters Cyclic alcohols and derivatives Hexoses Hydrocarbon derivatives Kaurane diterpenoids Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Tertiary alcohols Acetal Alcohol Aliphatic heteropolycyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cyclic alcohol Diterpene glycoside Diterpenoid Hexose monosaccharide Hydrocarbon derivative Kaurane diterpenoid Monocarboxylic acid or derivatives Monosaccharide Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Tertiary alcohol logp -0.36 ALOGPS logs -2.38 ALOGPS solubility 2.15e+00 g/l ALOGPS melting_point Mp 184-187° logp -0.48 ChemAxon pka_strongest_acidic 12.18 ChemAxon pka_strongest_basic -3 ChemAxon iupac 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10,14-dihydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate ChemAxon average_mass 514.6057 ChemAxon mono_mass 514.277797564 ChemAxon smiles CC1(CCCC2(C)C1CCC13CC(CCC21O)C(O)(CO)C3)C(=O)OC1OC(CO)C(O)C(O)C1O ChemAxon formula C26H42O10 ChemAxon inchi InChI=1S/C26H42O10/c1-22(21(32)36-20-19(31)18(30)17(29)15(11-27)35-20)6-3-7-23(2)16(22)5-8-24-10-14(4-9-26(23,24)34)25(33,12-24)13-28/h14-20,27-31,33-34H,3-13H2,1-2H3 ChemAxon inchikey VEZJUFUSLIUNOY-UHFFFAOYSA-N ChemAxon polar_surface_area 177.14 ChemAxon refractivity 124.62 ChemAxon polarizability 54.65 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 9 ChemAxon donor_count 7 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 16270 Specdb::CMs 44184 Specdb::NmrOneD 129978 Specdb::NmrOneD 129979 Specdb::NmrOneD 129980 Specdb::NmrOneD 129981 Specdb::NmrOneD 129982 Specdb::NmrOneD 129983 Specdb::NmrOneD 129984 Specdb::NmrOneD 129985 Specdb::NmrOneD 129986 Specdb::NmrOneD 129987 Specdb::NmrOneD 129988 Specdb::NmrOneD 129989 Specdb::NmrOneD 129990 Specdb::NmrOneD 129991 Specdb::NmrOneD 129992 Specdb::NmrOneD 129993 Specdb::NmrOneD 129994 Specdb::NmrOneD 129995 Specdb::NmrOneD 129996 Specdb::NmrOneD 129997 Specdb::MsMs 101937 Specdb::MsMs 101938 Specdb::MsMs 101939 Specdb::MsMs 167640 Specdb::MsMs 167641 Specdb::MsMs 167642 Specdb::MsMs 2758176 Specdb::MsMs 2758177 Specdb::MsMs 2758178 Specdb::MsMs 2950134 Specdb::MsMs 2950135 Specdb::MsMs 2950136 HMDB35096 #<Reference:0x000055ce331e6840> Arabica coffee Type 1 specific Coffea arabica 13443 Coffee and coffee products Unknown generic Robusta coffee Type 1 specific Coffea canephora 49390