1.0 2010-04-08 22:14:08 UTC 2019-11-26 03:17:05 UTC FDB019094 Chrysophanol 8-gentiobioside Constituent of the seeds of Cassia tora (charota). Chrysophanol 8-gentiobioside is found in coffee and coffee products, herbs and spices, and pulses. Chrysophanol 8-gentiobioside C27H30O14 578.5187 578.163555668 1-hydroxy-3-methyl-8-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-9,10-dihydroanthracene-9,10-dione 1-hydroxy-3-methyl-8-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}anthracene-9,10-dione 54944-38-6 CC1=CC2=C(C(O)=C1)C(=O)C1=C(C=CC=C1OC1OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C1O)C2=O InChI=1S/C27H30O14/c1-9-5-11-16(12(29)6-9)21(33)17-10(18(11)30)3-2-4-13(17)39-27-25(37)23(35)20(32)15(41-27)8-38-26-24(36)22(34)19(31)14(7-28)40-26/h2-6,14-15,19-20,22-29,31-32,34-37H,7-8H2,1H3 DFCJAHQKYCYICW-UHFFFAOYSA-N belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone. Anthraquinones Organic compounds Benzenoids Anthracenes Anthraquinones Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Acetals Aryl ketones Disaccharides 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 Anthraquinone Aromatic heteropolycyclic compound Aryl ketone Disaccharide Glycosyl compound Hydrocarbon derivative Ketone O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenolic glycoside Polyol Primary alcohol Secondary alcohol Vinylogous acid logp -0.31 ALOGPS logs -2.11 ALOGPS solubility 4.54e+00 g/l ALOGPS melting_point Mp 168-170° logp -0.56 ChemAxon pka_strongest_acidic 9.49 ChemAxon pka_strongest_basic -3 ChemAxon iupac 1-hydroxy-3-methyl-8-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-9,10-dihydroanthracene-9,10-dione ChemAxon average_mass 578.5187 ChemAxon mono_mass 578.163555668 ChemAxon smiles CC1=CC2=C(C(O)=C1)C(=O)C1=C(C=CC=C1OC1OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C1O)C2=O ChemAxon formula C27H30O14 ChemAxon inchi InChI=1S/C27H30O14/c1-9-5-11-16(12(29)6-9)21(33)17-10(18(11)30)3-2-4-13(17)39-27-25(37)23(35)20(32)15(41-27)8-38-26-24(36)22(34)19(31)14(7-28)40-26/h2-6,14-15,19-20,22-29,31-32,34-37H,7-8H2,1H3 ChemAxon inchikey DFCJAHQKYCYICW-UHFFFAOYSA-N ChemAxon polar_surface_area 232.9 ChemAxon refractivity 134.71 ChemAxon polarizability 56.32 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 14 ChemAxon donor_count 8 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 88356 Specdb::MsMs 88357 Specdb::MsMs 88358 Specdb::MsMs 151062 Specdb::MsMs 151063 Specdb::MsMs 151064 Specdb::MsMs 3050351 Specdb::MsMs 3050352 Specdb::MsMs 3050353 Specdb::MsMs 3120013 Specdb::MsMs 3120014 Specdb::MsMs 3120015 Specdb::NmrOneD 33402 Specdb::NmrOneD 33403 Specdb::NmrOneD 33404 Specdb::NmrOneD 33405 Specdb::NmrOneD 33406 Specdb::NmrOneD 33407 Specdb::NmrOneD 33408 Specdb::NmrOneD 33409 Specdb::NmrOneD 33410 Specdb::NmrOneD 33411 Specdb::NmrOneD 33412 Specdb::NmrOneD 33413 Specdb::NmrOneD 33414 Specdb::NmrOneD 33415 Specdb::NmrOneD 33416 Specdb::NmrOneD 33417 Specdb::NmrOneD 33418 Specdb::NmrOneD 33419 Specdb::NmrOneD 33420 Specdb::NmrOneD 33421 Specdb::CMs 12977 Specdb::CMs 46426 Specdb::CMs 282482 Specdb::CMs 382560 Specdb::CMs 382561 Specdb::CMs 382562 Specdb::CMs 382563 Specdb::CMs 382564 Specdb::CMs 382565 Specdb::CMs 382566 Specdb::CMs 382567 Specdb::CMs 382568 Specdb::CMs 382569 Specdb::CMs 382570 Specdb::CMs 382571 Specdb::CMs 382572 Specdb::CMs 382573 Specdb::CMs 382574 Specdb::CMs 382575 Specdb::CMs 382576 Specdb::CMs 382577 Specdb::CMs 382578 Specdb::CMs 382579 Specdb::CMs 382580 Specdb::CMs 382581 HMDB39488 #<Reference:0x000055ce316f4f00> 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