1.0 2010-04-08 22:10:31 UTC 2025-11-18 23:41:11 UTC FDB013084 Chrysophanol 1-triglucoside Constituent of the seeds of Cassia tora (charota). Chrysophanol 1-triglucoside is found in coffee and coffee products, herbs and spices, and pulses. Chrysophanol 1-triglucoside C33H40O19 740.6593 740.216379098 1-{[6-({[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)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-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-8-hydroxy-3-methylanthracene-9,10-dione 120181-07-9 CC1=CC2=C(C(=O)C3=C(C=CC=C3O)C2=O)C(OC2OC(COC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(O)C(O)C2O)=C1 InChI=1S/C33H40O19/c1-10-5-12-19(24(41)18-11(20(12)37)3-2-4-13(18)36)14(6-10)48-32-27(44)26(43)22(39)17(51-32)9-47-31-29(46)30(23(40)16(8-35)49-31)52-33-28(45)25(42)21(38)15(7-34)50-33/h2-6,15-17,21-23,25-36,38-40,42-46H,7-9H2,1H3 SOWISUOFXLRAML-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 -0.82 ALOGPS logs -1.82 ALOGPS solubility 1.11e+01 g/l ALOGPS melting_point Mp 284-286° logp -2.3 ChemAxon pka_strongest_acidic 9.39 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 1-{[6-({[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)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 740.6593 ChemAxon mono_mass 740.216379098 ChemAxon smiles CC1=CC2=C(C(=O)C3=C(C=CC=C3O)C2=O)C(OC2OC(COC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(O)C(O)C2O)=C1 ChemAxon formula C33H40O19 ChemAxon inchi InChI=1S/C33H40O19/c1-10-5-12-19(24(41)18-11(20(12)37)3-2-4-13(18)36)14(6-10)48-32-27(44)26(43)22(39)17(51-32)9-47-31-29(46)30(23(40)16(8-35)49-31)52-33-28(45)25(42)21(38)15(7-34)50-33/h2-6,15-17,21-23,25-36,38-40,42-46H,7-9H2,1H3 ChemAxon inchikey SOWISUOFXLRAML-UHFFFAOYSA-N ChemAxon polar_surface_area 312.05 ChemAxon refractivity 167.12 ChemAxon polarizability 71.56 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 19 ChemAxon donor_count 11 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 126658 Specdb::NmrOneD 126659 Specdb::NmrOneD 126660 Specdb::NmrOneD 126661 Specdb::NmrOneD 126662 Specdb::NmrOneD 126663 Specdb::NmrOneD 126664 Specdb::NmrOneD 126665 Specdb::NmrOneD 126666 Specdb::NmrOneD 126667 Specdb::NmrOneD 126668 Specdb::NmrOneD 126669 Specdb::NmrOneD 126670 Specdb::NmrOneD 126671 Specdb::NmrOneD 126672 Specdb::NmrOneD 126673 Specdb::NmrOneD 126674 Specdb::NmrOneD 126675 Specdb::NmrOneD 126676 Specdb::NmrOneD 126677 Specdb::MsMs 55383 Specdb::MsMs 55384 Specdb::MsMs 55385 Specdb::MsMs 110523 Specdb::MsMs 110524 Specdb::MsMs 110525 Specdb::MsMs 2427913 Specdb::MsMs 2427914 Specdb::MsMs 2427915 Specdb::MsMs 2511205 Specdb::MsMs 2511206 Specdb::MsMs 2511207 Specdb::CMs 769518 Specdb::CMs 769519 Specdb::CMs 769520 Specdb::CMs 769521 Specdb::CMs 769522 Specdb::CMs 769523 Specdb::CMs 769524 Specdb::CMs 769525 Specdb::CMs 769526 Specdb::CMs 769527 Specdb::CMs 769528 Specdb::CMs 769529 Specdb::CMs 769530 Specdb::CMs 769531 Specdb::CMs 769532 Specdb::CMs 769533 Specdb::CMs 769534 Specdb::CMs 769535 Specdb::CMs 769536 Specdb::CMs 769537 Specdb::CMs 769538 Specdb::CMs 769539 Specdb::CMs 769540 Specdb::CMs 769541 Specdb::CMs 769542 HMDB34571 #<Reference:0x000055ce31f843f0> 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