1.0 2010-04-08 22:10:33 UTC 2025-11-18 23:41:35 UTC FDB013132 6-Methoxymusizin 8-O-[b-D-glucopyranosyl-(1->6)-b-D-glucopyranosyl-(1->3)-b-D-glucopyranosyl-(1->6)-b-D-glucopyranoside] Constituent of the seeds of Cassia tora (charota). 6-Methoxymusizin 8-O-[b-D-glucopyranosyl-(1->6)-b-D-glucopyranosyl-(1->3)-b-D-glucopyranosyl-(1->6)-b-D-glucopyranoside] is found in coffee and coffee products, herbs and spices, and pulses. C38H54O24 894.821 894.300502656 1-(8-{[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}-1-hydroxy-6-methoxy-3-methylnaphthalen-2-yl)ethan-1-one 1-(8-{[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}-1-hydroxy-6-methoxy-3-methylnaphthalen-2-yl)ethanone 245724-10-1 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)=C(C(C)=O)C(C)=CC2=C1 InChI=1S/C38H54O24/c1-11-4-13-5-14(54-3)6-15(21(13)26(46)20(11)12(2)41)57-37-31(51)28(48)23(43)18(60-37)10-56-36-33(53)34(25(45)17(8-40)59-36)62-38-32(52)29(49)24(44)19(61-38)9-55-35-30(50)27(47)22(42)16(7-39)58-35/h4-6,16-19,22-25,27-40,42-53H,7-10H2,1-3H3 VCHBPQZDLAWBAE-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 Acetophenones Alkyl aryl ethers Anisoles Aryl alkyl ketones Hydrocarbon derivatives Naphthols and derivatives O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenolic glycosides Polyols Primary alcohols Secondary alcohols Vinylogous acids 1-hydroxy-4-unsubstituted benzenoid 1-naphthol Acetal Acetophenone Alcohol Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Aryl alkyl ketone Aryl ketone Benzenoid Ether Glycosyl compound Hydrocarbon derivative Ketone Naphthalene O-glycosyl compound Oligosaccharide Organic oxide Organoheterocyclic compound Oxacycle Oxane Phenolic glycoside Polyol Primary alcohol Secondary alcohol Vinylogous acid logp -1.26 ALOGPS logs -1.64 ALOGPS solubility 2.06e+01 g/l ALOGPS logp -4.7 ChemAxon pka_strongest_acidic 9.59 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 1-(8-{[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}-1-hydroxy-6-methoxy-3-methylnaphthalen-2-yl)ethan-1-one ChemAxon average_mass 894.821 ChemAxon mono_mass 894.300502656 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)=C(C(C)=O)C(C)=CC2=C1 ChemAxon formula C38H54O24 ChemAxon inchi InChI=1S/C38H54O24/c1-11-4-13-5-14(54-3)6-15(21(13)26(46)20(11)12(2)41)57-37-31(51)28(48)23(43)18(60-37)10-56-36-33(53)34(25(45)17(8-40)59-36)62-38-32(52)29(49)24(44)19(61-38)9-55-35-30(50)27(47)22(42)16(7-39)58-35/h4-6,16-19,22-25,27-40,42-53H,7-10H2,1-3H3 ChemAxon inchikey VCHBPQZDLAWBAE-UHFFFAOYSA-N ChemAxon polar_surface_area 383.36 ChemAxon refractivity 197.76 ChemAxon polarizability 86.9 ChemAxon rotatable_bond_count 14 ChemAxon acceptor_count 24 ChemAxon donor_count 14 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 43662 Specdb::MsMs 43663 Specdb::MsMs 43664 Specdb::MsMs 122514 Specdb::MsMs 122515 Specdb::MsMs 122516 Specdb::MsMs 3040849 Specdb::MsMs 3040850 Specdb::MsMs 3040851 Specdb::MsMs 3102173 Specdb::MsMs 3102174 Specdb::MsMs 3102175 Specdb::NmrOneD 126898 Specdb::NmrOneD 126899 Specdb::NmrOneD 126900 Specdb::NmrOneD 126901 Specdb::NmrOneD 126902 Specdb::NmrOneD 126903 Specdb::NmrOneD 126904 Specdb::NmrOneD 126905 Specdb::NmrOneD 126906 Specdb::NmrOneD 126907 Specdb::NmrOneD 126908 Specdb::NmrOneD 126909 Specdb::NmrOneD 126910 Specdb::NmrOneD 126911 Specdb::NmrOneD 126912 Specdb::NmrOneD 126913 Specdb::NmrOneD 126914 Specdb::NmrOneD 126915 Specdb::NmrOneD 126916 Specdb::NmrOneD 126917 HMDB34614 #<Reference:0x000055ce31a46be0> 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