1.0 2010-04-08 22:13:20 UTC 2019-11-26 03:15:19 UTC FDB017841 Cassiaside B Isolated from seeds of Cassia tora (charota). Cassiaside B is found in coffee and coffee products, herbs and spices, and pulses. Cassiaside B C26H30O14 566.508 566.163555668 5-{[6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-6-hydroxy-8-methoxy-2-methyl-4H-benzo[g]chromen-4-one 5-{[6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-6-hydroxy-8-methoxy-2-methylbenzo[g]chromen-4-one 119170-51-3 COC1=CC(O)=C2C(OC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O)=C3C(=O)C=C(C)OC3=CC2=C1 InChI=1S/C26H30O14/c1-10-3-13(28)18-15(38-10)5-11-4-12(35-2)6-14(29)17(11)22(18)40-24-21(32)20(31)19(30)16(39-24)7-36-25-23(33)26(34,8-27)9-37-25/h3-6,16,19-21,23-25,27,29-34H,7-9H2,1-2H3 FKKPTUZRYGLMMA-UHFFFAOYSA-N belongs to the class of organic compounds known as naphthopyranone glycosides. Naphthopyranone glycosides are compounds containing a carbohydrate moiety glycosidically linked to a naphthopyranone moiety. Naphthopyranone glycosides Organic compounds Organoheterocyclic compounds Naphthopyrans Naphthopyranones Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Acetals Alkyl aryl ethers Anisoles Chromones Disaccharides Heteroaromatic compounds Hydrocarbon derivatives Naphthols and derivatives O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenolic glycosides Polyols Primary alcohols Pyranones and derivatives Secondary alcohols Tertiary alcohols Tetrahydrofurans Vinylogous esters 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 1-naphthol Acetal Alcohol Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Benzenoid Benzopyran Chromone Disaccharide Ether Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Naphthalene Naphthopyranone glycoside O-glycosyl compound Organic oxide Organic oxygen compound Organooxygen compound Oxacycle Oxane Phenolic glycoside Polyol Primary alcohol Pyran Pyranone Secondary alcohol Tertiary alcohol Tetrahydrofuran Vinylogous ester logp -0.30 ALOGPS logs -2.52 ALOGPS solubility 1.71e+00 g/l ALOGPS melting_point Mp 231-231.5° logp -1.4 ChemAxon pka_strongest_acidic 8.28 ChemAxon pka_strongest_basic -3.1 ChemAxon iupac 5-{[6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-6-hydroxy-8-methoxy-2-methyl-4H-benzo[g]chromen-4-one ChemAxon average_mass 566.508 ChemAxon mono_mass 566.163555668 ChemAxon smiles COC1=CC(O)=C2C(OC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O)=C3C(=O)C=C(C)OC3=CC2=C1 ChemAxon formula C26H30O14 ChemAxon inchi InChI=1S/C26H30O14/c1-10-3-13(28)18-15(38-10)5-11-4-12(35-2)6-14(29)17(11)22(18)40-24-21(32)20(31)19(30)16(39-24)7-36-25-23(33)26(34,8-27)9-37-25/h3-6,16,19-21,23-25,27,29-34H,7-9H2,1-2H3 ChemAxon inchikey FKKPTUZRYGLMMA-UHFFFAOYSA-N ChemAxon polar_surface_area 214.06 ChemAxon refractivity 132.8 ChemAxon polarizability 54.64 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 14 ChemAxon donor_count 7 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 95160 Specdb::MsMs 95161 Specdb::MsMs 95162 Specdb::MsMs 159348 Specdb::MsMs 159349 Specdb::MsMs 159350 Specdb::MsMs 2332610 Specdb::MsMs 2332611 Specdb::MsMs 2332612 Specdb::MsMs 2633081 Specdb::MsMs 2633082 Specdb::MsMs 2633083 Specdb::CMs 21563 Specdb::CMs 45845 Specdb::CMs 282133 Specdb::CMs 360694 Specdb::CMs 360695 Specdb::CMs 360696 Specdb::CMs 360697 Specdb::CMs 360698 Specdb::CMs 360699 Specdb::CMs 360700 Specdb::CMs 360701 Specdb::CMs 360702 Specdb::CMs 360703 Specdb::CMs 360704 Specdb::CMs 360705 Specdb::CMs 360706 Specdb::CMs 360707 Specdb::CMs 360708 Specdb::CMs 360709 Specdb::CMs 360710 Specdb::CMs 360711 Specdb::CMs 360712 Specdb::CMs 360713 Specdb::CMs 360714 Specdb::CMs 360715 Specdb::NmrOneD 26862 Specdb::NmrOneD 26863 Specdb::NmrOneD 26864 Specdb::NmrOneD 26865 Specdb::NmrOneD 26866 Specdb::NmrOneD 26867 Specdb::NmrOneD 26868 Specdb::NmrOneD 26869 Specdb::NmrOneD 26870 Specdb::NmrOneD 26871 Specdb::NmrOneD 26872 Specdb::NmrOneD 26873 Specdb::NmrOneD 26874 Specdb::NmrOneD 26875 Specdb::NmrOneD 26876 Specdb::NmrOneD 26877 Specdb::NmrOneD 26878 Specdb::NmrOneD 26879 Specdb::NmrOneD 26880 Specdb::NmrOneD 26881 HMDB38477 #<Reference:0x000055ce327e2d80> 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