1.0 2010-04-08 22:10:44 UTC 2019-11-26 03:08:30 UTC FDB013490 7-Methyl-1,4,5-naphthalenetriol 4-[xylosyl-(1->6)-glucoside] Isolated from callus cultures of Diospyros kaki (Japanese persimmon). 7-Methyl-1,4,5-naphthalenetriol 4-[xylosyl-(1->6)-glucoside] is found in fruits. 7-Methyl-1,4,5-naphthalenetriol 4-[xylosyl-(1->6)-glucoside] 7-Methyl-1,4,5-naphthalenetriol 4-O-[b-D-xylopyranosyl-(1->6)-b-D-glucopyranoside] 7-Methyl-1,4,5-naphthalenetriol 4-O-[b-D-xylosyl-(1->6)-b-D-glucoside] C22H28O12 484.4505 484.15807636 2-[(4,8-dihydroxy-6-methylnaphthalen-1-yl)oxy]-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol 2-[(4,8-dihydroxy-6-methylnaphthalen-1-yl)oxy]-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol CC1=CC2=C(O)C=CC(OC3OC(COC4OCC(O)C(O)C4O)C(O)C(O)C3O)=C2C(O)=C1 InChI=1S/C22H28O12/c1-8-4-9-10(23)2-3-13(15(9)11(24)5-8)33-22-20(30)18(28)17(27)14(34-22)7-32-21-19(29)16(26)12(25)6-31-21/h2-5,12,14,16-30H,6-7H2,1H3 HONDCAIBTDBEKM-UHFFFAOYSA-N belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Phenolic glycosides 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 Disaccharides Hydrocarbon derivatives Naphthols and derivatives O-glycosyl compounds Oxacyclic compounds Oxanes Polyols Secondary alcohols 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 1-naphthol Acetal Alcohol Aromatic heteropolycyclic compound Benzenoid Disaccharide Hydrocarbon derivative Naphthalene O-glycosyl compound Organoheterocyclic compound Oxacycle Oxane Phenolic glycoside Polyol Secondary alcohol logp -1.11 ALOGPS logs -1.90 ALOGPS solubility 6.05e+00 g/l ALOGPS logp -0.84 ChemAxon pka_strongest_acidic 8.97 ChemAxon pka_strongest_basic -3.5 ChemAxon iupac 2-[(4,8-dihydroxy-6-methylnaphthalen-1-yl)oxy]-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol ChemAxon average_mass 484.4505 ChemAxon mono_mass 484.15807636 ChemAxon smiles CC1=CC2=C(O)C=CC(OC3OC(COC4OCC(O)C(O)C4O)C(O)C(O)C3O)=C2C(O)=C1 ChemAxon formula C22H28O12 ChemAxon inchi InChI=1S/C22H28O12/c1-8-4-9-10(23)2-3-13(15(9)11(24)5-8)33-22-20(30)18(28)17(27)14(34-22)7-32-21-19(29)16(26)12(25)6-31-21/h2-5,12,14,16-30H,6-7H2,1H3 ChemAxon inchikey HONDCAIBTDBEKM-UHFFFAOYSA-N ChemAxon polar_surface_area 198.76 ChemAxon refractivity 112.09 ChemAxon polarizability 47.6 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 12 ChemAxon donor_count 8 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 91365 Specdb::MsMs 91366 Specdb::MsMs 91367 Specdb::MsMs 154740 Specdb::MsMs 154741 Specdb::MsMs 154742 Specdb::MsMs 2798768 Specdb::MsMs 2798769 Specdb::MsMs 2798770 Specdb::MsMs 2883605 Specdb::MsMs 2883606 Specdb::MsMs 2883607 Specdb::NmrOneD 128368 Specdb::NmrOneD 128369 Specdb::NmrOneD 128370 Specdb::NmrOneD 128371 Specdb::NmrOneD 128372 Specdb::NmrOneD 128373 Specdb::NmrOneD 128374 Specdb::NmrOneD 128375 Specdb::NmrOneD 128376 Specdb::NmrOneD 128377 Specdb::NmrOneD 128378 Specdb::NmrOneD 128379 Specdb::NmrOneD 128380 Specdb::NmrOneD 128381 Specdb::NmrOneD 128382 Specdb::NmrOneD 128383 Specdb::NmrOneD 128384 Specdb::NmrOneD 128385 Specdb::NmrOneD 128386 Specdb::NmrOneD 128387 Specdb::CMs 20850 Specdb::CMs 44079 Specdb::CMs 146212 HMDB34909 #<Reference:0x000055ce30329160> Fruits Unknown generic