1.0 2010-04-08 22:11:29 UTC 2019-11-26 03:10:49 UTC FDB014830 7-Hydroxy-1,4,5-trimethoxyxanthone 7-O-[b-D-glucosyl-(1->2)-b-D-galactoside] Constituent of the rhizomes of Acorus calamus (sweet flag). 7-Hydroxy-1,4,5-trimethoxyxanthone 7-O-[b-D-glucosyl-(1->2)-b-D-galactoside] is found in herbs and spices and root vegetables. 7-Hydroxy-1,4,5-trimethoxyxanthone 7-O-[b-D-glucopyranosyl-(1->2)-b-D-galactopyranoside] C28H34O16 626.56 626.18468504 7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-1,4,5-trimethoxy-9H-xanthen-9-one 7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-1,4,5-trimethoxyxanthen-9-one 258885-35-7 COC1=CC(OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)=CC2=C1OC1=C(OC)C=CC(OC)=C1C2=O InChI=1S/C28H34O16/c1-37-12-4-5-13(38-2)25-17(12)18(31)11-6-10(7-14(39-3)24(11)43-25)40-28-26(22(35)20(33)16(9-30)42-28)44-27-23(36)21(34)19(32)15(8-29)41-27/h4-7,15-16,19-23,26-30,32-36H,8-9H2,1-3H3 MVCRPAXAMRBATF-UHFFFAOYSA-N belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring. Xanthones Organic compounds Organoheterocyclic compounds Benzopyrans 1-benzopyrans Aromatic heteropolycyclic compounds Acetals Alkyl aryl ethers Anisoles Chromones Disaccharides Heteroaromatic compounds Hydrocarbon derivatives O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenolic glycosides Polyols Primary alcohols Pyranones and derivatives Secondary alcohols Vinylogous esters Acetal Alcohol Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Benzenoid Chromone Disaccharide Ether Glycosyl compound Heteroaromatic compound Hydrocarbon derivative O-glycosyl compound Organic oxide Organic oxygen compound Organooxygen compound Oxacycle Oxane Phenolic glycoside Polyol Primary alcohol Pyran Pyranone Secondary alcohol Vinylogous ester Xanthone logp -0.40 ALOGPS logs -2.28 ALOGPS solubility 3.27e+00 g/l ALOGPS melting_point Mp 270° logp -1.9 ChemAxon pka_strongest_acidic 12.09 ChemAxon pka_strongest_basic -3 ChemAxon iupac 7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-1,4,5-trimethoxy-9H-xanthen-9-one ChemAxon average_mass 626.56 ChemAxon mono_mass 626.18468504 ChemAxon smiles COC1=CC(OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)=CC2=C1OC1=C(OC)C=CC(OC)=C1C2=O ChemAxon formula C28H34O16 ChemAxon inchi InChI=1S/C28H34O16/c1-37-12-4-5-13(38-2)25-17(12)18(31)11-6-10(7-14(39-3)24(11)43-25)40-28-26(22(35)20(33)16(9-30)42-28)44-27-23(36)21(34)19(32)15(8-29)41-27/h4-7,15-16,19-23,26-30,32-36H,8-9H2,1-3H3 ChemAxon inchikey MVCRPAXAMRBATF-UHFFFAOYSA-N ChemAxon polar_surface_area 232.52 ChemAxon refractivity 142.74 ChemAxon polarizability 61.54 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 15 ChemAxon donor_count 7 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 19701 Specdb::CMs 44688 Specdb::CMs 570639 Specdb::CMs 570640 Specdb::CMs 570641 Specdb::CMs 570642 Specdb::CMs 570643 Specdb::CMs 570644 Specdb::CMs 570645 Specdb::CMs 570646 Specdb::CMs 570647 Specdb::CMs 570648 Specdb::CMs 570649 Specdb::CMs 570650 Specdb::CMs 570651 Specdb::CMs 570652 Specdb::CMs 570653 Specdb::CMs 570654 Specdb::CMs 570655 Specdb::CMs 570656 Specdb::CMs 570657 Specdb::CMs 570658 Specdb::CMs 570659 Specdb::CMs 570660 Specdb::CMs 570661 Specdb::MsMs 97764 Specdb::MsMs 97765 Specdb::MsMs 97766 Specdb::MsMs 162540 Specdb::MsMs 162541 Specdb::MsMs 162542 Specdb::MsMs 2306349 Specdb::MsMs 2306350 Specdb::MsMs 2306351 Specdb::MsMs 3063403 Specdb::MsMs 3063404 Specdb::MsMs 3063405 Specdb::NmrOneD 133178 Specdb::NmrOneD 133179 Specdb::NmrOneD 133180 Specdb::NmrOneD 133181 Specdb::NmrOneD 133182 Specdb::NmrOneD 133183 Specdb::NmrOneD 133184 Specdb::NmrOneD 133185 Specdb::NmrOneD 133186 Specdb::NmrOneD 133187 Specdb::NmrOneD 133188 Specdb::NmrOneD 133189 Specdb::NmrOneD 133190 Specdb::NmrOneD 133191 Specdb::NmrOneD 133192 Specdb::NmrOneD 133193 Specdb::NmrOneD 133194 Specdb::NmrOneD 133195 Specdb::NmrOneD 133196 Specdb::NmrOneD 133197 HMDB36014 #<Reference:0x000055ce307bfdf0> Herbs and Spices Unknown generic Root vegetables Unknown generic