1.0 2010-04-08 22:15:32 UTC 2019-11-26 03:20:03 UTC FDB021206 Cassitoroside Constituent of the seeds of Cassia tora (charota). Cassitoroside is found in coffee and coffee products, herbs and spices, and pulses. Cassitoroside C25H32O14 556.5132 556.179205732 1-(3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-1,6-dimethoxy-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}naphthalen-2-yl)ethan-1-one 1-(3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-1,6-dimethoxy-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}naphthalen-2-yl)ethanone 170384-73-3 COC1=CC(OC2OC(CO)C(O)C(O)C2O)=C2C(OC)=C(C(C)=O)C(OC3OCC(O)(CO)C3O)=CC2=C1 InChI=1S/C25H32O14/c1-10(28)16-13(38-24-22(32)25(33,8-27)9-36-24)5-11-4-12(34-2)6-14(17(11)21(16)35-3)37-23-20(31)19(30)18(29)15(7-26)39-23/h4-6,15,18-20,22-24,26-27,29-33H,7-9H2,1-3H3 PGDDDJBSORSPAG-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 heteropolycyclic compounds Acetals Acetophenones Alkyl aryl ethers Anisoles Aryl alkyl ketones Hydrocarbon derivatives Monosaccharides Naphthalenes O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Tertiary alcohols Tetrahydrofurans Acetal Acetophenone Alcohol Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Aryl alkyl ketone Aryl ketone Benzenoid Ether Hydrocarbon derivative Ketone Monosaccharide Naphthalene O-glycosyl compound Organic oxide Organoheterocyclic compound Oxacycle Oxane Phenolic glycoside Polyol Primary alcohol Secondary alcohol Tertiary alcohol Tetrahydrofuran logp -0.62 ALOGPS logs -2.49 ALOGPS solubility 1.79e+00 g/l ALOGPS melting_point Mp 234-236° logp -2.4 ChemAxon pka_strongest_acidic 11.7 ChemAxon pka_strongest_basic -3 ChemAxon iupac 1-(3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-1,6-dimethoxy-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}naphthalen-2-yl)ethan-1-one ChemAxon average_mass 556.5132 ChemAxon mono_mass 556.179205732 ChemAxon smiles COC1=CC(OC2OC(CO)C(O)C(O)C2O)=C2C(OC)=C(C(C)=O)C(OC3OCC(O)(CO)C3O)=CC2=C1 ChemAxon formula C25H32O14 ChemAxon inchi InChI=1S/C25H32O14/c1-10(28)16-13(38-24-22(32)25(33,8-27)9-36-24)5-11-4-12(34-2)6-14(17(11)21(16)35-3)37-23-20(31)19(30)18(29)15(7-26)39-23/h4-6,15,18-20,22-24,26-27,29-33H,7-9H2,1-3H3 ChemAxon inchikey PGDDDJBSORSPAG-UHFFFAOYSA-N ChemAxon polar_surface_area 214.06 ChemAxon refractivity 128.34 ChemAxon polarizability 54.58 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 14 ChemAxon donor_count 7 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 46082 Specdb::NmrOneD 46083 Specdb::NmrOneD 46084 Specdb::NmrOneD 46085 Specdb::NmrOneD 46086 Specdb::NmrOneD 46087 Specdb::NmrOneD 46088 Specdb::NmrOneD 46089 Specdb::NmrOneD 46090 Specdb::NmrOneD 46091 Specdb::NmrOneD 46092 Specdb::NmrOneD 46093 Specdb::NmrOneD 46094 Specdb::NmrOneD 46095 Specdb::NmrOneD 46096 Specdb::NmrOneD 46097 Specdb::NmrOneD 46098 Specdb::NmrOneD 46099 Specdb::NmrOneD 46100 Specdb::NmrOneD 46101 Specdb::MsMs 6578 Specdb::MsMs 6579 Specdb::MsMs 6580 Specdb::MsMs 13250 Specdb::MsMs 13251 Specdb::MsMs 13252 Specdb::MsMs 2846834 Specdb::MsMs 2846835 Specdb::MsMs 2846836 Specdb::MsMs 2862927 Specdb::MsMs 2862928 Specdb::MsMs 2862929 Specdb::CMs 24426 Specdb::CMs 47232 Specdb::CMs 281934 Specdb::CMs 340212 Specdb::CMs 340213 Specdb::CMs 340214 Specdb::CMs 340215 Specdb::CMs 340216 Specdb::CMs 340217 Specdb::CMs 340218 Specdb::CMs 340219 Specdb::CMs 340220 Specdb::CMs 340221 Specdb::CMs 340222 Specdb::CMs 340223 Specdb::CMs 340224 Specdb::CMs 340225 Specdb::CMs 340226 Specdb::CMs 340227 Specdb::CMs 340228 Specdb::CMs 340229 Specdb::CMs 340230 Specdb::CMs 340231 Specdb::CMs 340232 Specdb::CMs 340233 HMDB41289 #<Reference:0x000055ce32265f60> Arabica coffee Type 1 specific Coffea arabica 13443 Coffee and coffee products Unknown generic Herbs and Spices Unknown generic Pulses Unknown generic Robusta coffee Type 1 specific Coffea canephora 49390