1.0 2010-04-08 22:10:00 UTC 2019-11-26 03:06:13 UTC FDB012113 Aloe emodin w-acetate Isolated from roots of Rumex acetosa (sorrel). Aloe emodin w-acetate is found in herbs and spices. 3-(Acetoxymethyl)-1,8-dihydroxyanthraquinone Aloe emodin w-acetate C17H12O6 312.2736 312.063388116 (4,5-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)methyl acetate (4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl acetate 65615-58-9 CC(=O)OCC1=CC2=C(C(O)=C1)C(=O)C1=C(C=CC=C1O)C2=O InChI=1S/C17H12O6/c1-8(18)23-7-9-5-11-15(13(20)6-9)17(22)14-10(16(11)21)3-2-4-12(14)19/h2-6,19-20H,7H2,1H3 FUECAILUKAJTBR-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 homopolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Aryl ketones Carboxylic acid esters Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Vinylogous acids 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 9,10-anthraquinone Anthraquinone Aromatic homopolycyclic compound Aryl ketone Carbonyl group Carboxylic acid derivative Carboxylic acid ester Hydrocarbon derivative Ketone Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Vinylogous acid logp 2.99 ALOGPS logs -3.73 ALOGPS solubility 5.85e-02 g/l ALOGPS melting_point Mp 213-214° logp 3.29 ChemAxon pka_strongest_acidic 9 ChemAxon pka_strongest_basic -4.4 ChemAxon iupac (4,5-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)methyl acetate ChemAxon average_mass 312.2736 ChemAxon mono_mass 312.063388116 ChemAxon smiles CC(=O)OCC1=CC2=C(C(O)=C1)C(=O)C1=C(C=CC=C1O)C2=O ChemAxon formula C17H12O6 ChemAxon inchi InChI=1S/C17H12O6/c1-8(18)23-7-9-5-11-15(13(20)6-9)17(22)14-10(16(11)21)3-2-4-12(14)19/h2-6,19-20H,7H2,1H3 ChemAxon inchikey FUECAILUKAJTBR-UHFFFAOYSA-N ChemAxon polar_surface_area 100.9 ChemAxon refractivity 81.08 ChemAxon polarizability 30.82 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 5 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 12240 Specdb::CMs 43580 Specdb::CMs 138021 Specdb::CMs 145755 Specdb::MsMs 8342 Specdb::MsMs 8343 Specdb::MsMs 8344 Specdb::MsMs 15014 Specdb::MsMs 15015 Specdb::MsMs 15016 Specdb::MsMs 3046288 Specdb::MsMs 3046289 Specdb::MsMs 3046290 Specdb::MsMs 3094372 Specdb::MsMs 3094373 Specdb::MsMs 3094374 HMDB33915 #<Reference:0x000055ce32c0f9a8> Herbs and Spices Unknown generic