1.0 2010-04-08 22:09:19 UTC 2025-11-18 23:22:16 UTC FDB010810 Cassiaside B2 Constituent of the seeds of Cassia tora (charota). Cassiaside B2 is found in coffee and coffee products, herbs and spices, and pulses. Cassiaside B2 C39H52O25 920.8152 920.279767214 6-{[6-({[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-8-methoxy-2-methyl-4H-benzo[g]chromen-4-one 6-{[6-({[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-8-methoxy-2-methylbenzo[g]chromen-4-one COC1=CC(OC2OC(COC3OC(CO)C(O)C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)C3O)C(O)C(O)C2O)=C2C(O)=C3C(=O)C=C(C)OC3=CC2=C1 InChI=1S/C39H52O25/c1-11-3-14(42)22-15(58-11)5-12-4-13(55-2)6-16(21(12)27(22)47)59-38-32(52)29(49)24(44)19(62-38)10-57-37-34(54)35(26(46)18(8-41)61-37)64-39-33(53)30(50)25(45)20(63-39)9-56-36-31(51)28(48)23(43)17(7-40)60-36/h3-6,17-20,23-26,28-41,43-54H,7-10H2,1-2H3 HFJDWELARBQGBQ-UHFFFAOYSA-N belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. Oligosaccharides Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aromatic heteropolycyclic compounds 1-hydroxy-4-unsubstituted benzenoids Acetals Alkyl aryl ethers Anisoles Chromones Heteroaromatic compounds Hydrocarbon derivatives Naphthols and derivatives Naphthopyranone glycosides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenolic glycosides Polyols Primary alcohols Pyranones and derivatives Secondary alcohols Vinylogous acids 1-benzopyran 1-hydroxy-4-unsubstituted benzenoid 1-naphthol Acetal Alcohol Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Benzenoid Benzopyran Chromone Ether Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Naphthalene Naphthopyran Naphthopyranone Naphthopyranone glycoside O-glycosyl compound Oligosaccharide Organic oxide Organoheterocyclic compound Oxacycle Oxane Phenolic glycoside Polyol Primary alcohol Pyran Pyranone Secondary alcohol Vinylogous acid logp -1.15 ALOGPS logs -1.67 ALOGPS solubility 1.99e+01 g/l ALOGPS melting_point Mp 211° logp -4.8 ChemAxon pka_strongest_acidic 7.99 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 6-{[6-({[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-8-methoxy-2-methyl-4H-benzo[g]chromen-4-one ChemAxon average_mass 920.8152 ChemAxon mono_mass 920.279767214 ChemAxon smiles COC1=CC(OC2OC(COC3OC(CO)C(O)C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)C3O)C(O)C(O)C2O)=C2C(O)=C3C(=O)C=C(C)OC3=CC2=C1 ChemAxon formula C39H52O25 ChemAxon inchi InChI=1S/C39H52O25/c1-11-3-14(42)22-15(58-11)5-12-4-13(55-2)6-16(21(12)27(22)47)59-38-32(52)29(49)24(44)19(62-38)10-57-37-34(54)35(26(46)18(8-41)61-37)64-39-33(53)30(50)25(45)20(63-39)9-56-36-31(51)28(48)23(43)17(7-40)60-36/h3-6,17-20,23-26,28-41,43-54H,7-10H2,1-2H3 ChemAxon inchikey HFJDWELARBQGBQ-UHFFFAOYSA-N ChemAxon polar_surface_area 392.59 ChemAxon refractivity 203.37 ChemAxon polarizability 88.67 ChemAxon rotatable_bond_count 13 ChemAxon acceptor_count 25 ChemAxon donor_count 14 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 9737 Specdb::MsMs 9738 Specdb::MsMs 9739 Specdb::MsMs 16409 Specdb::MsMs 16410 Specdb::MsMs 16411 Specdb::MsMs 2373591 Specdb::MsMs 2373592 Specdb::MsMs 2373593 Specdb::MsMs 2564796 Specdb::MsMs 2564797 Specdb::MsMs 2564798 Specdb::NmrOneD 115538 Specdb::NmrOneD 115539 Specdb::NmrOneD 115540 Specdb::NmrOneD 115541 Specdb::NmrOneD 115542 Specdb::NmrOneD 115543 Specdb::NmrOneD 115544 Specdb::NmrOneD 115545 Specdb::NmrOneD 115546 Specdb::NmrOneD 115547 Specdb::NmrOneD 115548 Specdb::NmrOneD 115549 Specdb::NmrOneD 115550 Specdb::NmrOneD 115551 Specdb::NmrOneD 115552 Specdb::NmrOneD 115553 Specdb::NmrOneD 115554 Specdb::NmrOneD 115555 Specdb::NmrOneD 115556 Specdb::NmrOneD 115557 HMDB32833 #<Reference:0x000055ce3238f2b0> 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