1.0 2010-04-08 22:10:31 UTC 2019-11-26 03:07:57 UTC FDB013085 Chrysophanol 1-tetraglucoside Constituent of the seeds of Cassia tora (charota). Chrysophanol 1-tetraglucoside is found in coffee and coffee products, herbs and spices, and pulses. Arpezine Arthriticine Chrysophanol 1-tetraglucoside Parid Piperazine hexahydrate Piperazine, hexahydrate Vermisol C39H50O24 902.7999 902.269202528 1-{[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}-8-hydroxy-3-methyl-9,10-dihydroanthracene-9,10-dione 1-{[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}-8-hydroxy-3-methylanthracene-9,10-dione 120181-08-0 CC1=CC2=C(C(=O)C3=C(C=CC=C3O)C2=O)C(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)=C1 InChI=1S/C39H50O24/c1-11-5-13-21(27(48)20-12(22(13)43)3-2-4-14(20)42)15(6-11)58-38-32(53)29(50)24(45)18(61-38)10-57-37-34(55)35(26(47)17(8-41)60-37)63-39-33(54)30(51)25(46)19(62-39)9-56-36-31(52)28(49)23(44)16(7-40)59-36/h2-6,16-19,23-26,28-42,44-47,49-55H,7-10H2,1H3 CWGIPJXDFYVNHH-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-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Acetals Anthraquinones Aryl ketones Hydrocarbon derivatives O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenolic glycosides Polyols Primary alcohols Secondary alcohols Vinylogous acids 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 9,10-anthraquinone Acetal Alcohol Anthracene Anthraquinone Aromatic heteropolycyclic compound Aryl ketone Benzenoid Glycosyl compound Hydrocarbon derivative Ketone O-glycosyl compound Oligosaccharide Organic oxide Organoheterocyclic compound Oxacycle Oxane Phenolic glycoside Polyol Primary alcohol Secondary alcohol Vinylogous acid logp -1.05 ALOGPS logs -1.68 ALOGPS solubility 1.90e+01 g/l ALOGPS melting_point Mp 288-290° logp -4.1 ChemAxon pka_strongest_acidic 9.39 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 1-{[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}-8-hydroxy-3-methyl-9,10-dihydroanthracene-9,10-dione ChemAxon average_mass 902.7999 ChemAxon mono_mass 902.269202528 ChemAxon smiles CC1=CC2=C(C(=O)C3=C(C=CC=C3O)C2=O)C(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)=C1 ChemAxon formula C39H50O24 ChemAxon inchi InChI=1S/C39H50O24/c1-11-5-13-21(27(48)20-12(22(13)43)3-2-4-14(20)42)15(6-11)58-38-32(53)29(50)24(45)18(61-38)10-57-37-34(55)35(26(47)17(8-41)60-37)63-39-33(54)30(51)25(46)19(62-39)9-56-36-31(52)28(49)23(44)16(7-40)59-36/h2-6,16-19,23-26,28-42,44-47,49-55H,7-10H2,1H3 ChemAxon inchikey CWGIPJXDFYVNHH-UHFFFAOYSA-N ChemAxon polar_surface_area 391.2 ChemAxon refractivity 199.54 ChemAxon polarizability 86.44 ChemAxon rotatable_bond_count 12 ChemAxon acceptor_count 24 ChemAxon donor_count 14 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 95418 Specdb::MsMs 95419 Specdb::MsMs 95420 Specdb::MsMs 159678 Specdb::MsMs 159679 Specdb::MsMs 159680 Specdb::MsMs 2760419 Specdb::MsMs 2760420 Specdb::MsMs 2760421 Specdb::MsMs 2946042 Specdb::MsMs 2946043 Specdb::MsMs 2946044 Specdb::NmrOneD 126678 Specdb::NmrOneD 126679 Specdb::NmrOneD 126680 Specdb::NmrOneD 126681 Specdb::NmrOneD 126682 Specdb::NmrOneD 126683 Specdb::NmrOneD 126684 Specdb::NmrOneD 126685 Specdb::NmrOneD 126686 Specdb::NmrOneD 126687 Specdb::NmrOneD 126688 Specdb::NmrOneD 126689 Specdb::NmrOneD 126690 Specdb::NmrOneD 126691 Specdb::NmrOneD 126692 Specdb::NmrOneD 126693 Specdb::NmrOneD 126694 Specdb::NmrOneD 126695 Specdb::NmrOneD 126696 Specdb::NmrOneD 126697 HMDB34572 #<Reference:0x000055ce32787250> 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