1.0 2010-04-08 22:11:44 UTC 2019-11-26 03:11:21 UTC FDB015257 2-Decarboxyphyllocactin Constituent of Beta vulgaris. 2-Decarboxyphyllocactin is found in root vegetables. 2-Decarboxyphyllocactin 2-Descarboxyphyllocactin C26H29N2O14 593.5135 593.161878646 (1Z)-5-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-1-{2-[(4E)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-6-hydroxy-2,3-dihydro-1H-1λ⁵-indol-1-ylium (1Z)-5-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-1-{2-[(4E)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene}-6-hydroxy-2,3-dihydro-1H-1λ⁵-indol-1-ylium OC1C(COC(=O)CC(O)=O)OC(OC2=C(O)C=C3C(CC\[N+]3=C\C=C3/CC(NC(=C3)C(O)=O)C(O)=O)=C2)C(O)C1O InChI=1S/C26H28N2O14/c29-16-8-15-12(2-4-28(15)3-1-11-5-13(24(36)37)27-14(6-11)25(38)39)7-17(16)41-26-23(35)22(34)21(33)18(42-26)10-40-20(32)9-19(30)31/h1,3,5,7-8,14,18,21-23,26,33-35H,2,4,6,9-10H2,(H4,29,30,31,36,37,38,39)/p+1 OEXQKBBFDKRFJS-UHFFFAOYSA-O 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 1,3-dicarbonyl compounds 1-hydroxy-2-unsubstituted benzenoids Acetals Alpha amino acids Amino acids Azacyclic compounds Carboxylic acid esters Carboxylic acids Dialkylamines Enamines Hydrocarbon derivatives Indoles and derivatives Monosaccharides O-glycosyl compounds Organic cations Organic oxides Organopnictogen compounds Oxacyclic compounds Oxanes Polyols Secondary alcohols Shiff bases Tetracarboxylic acids and derivatives Tetrahydropyridines 1,3-dicarbonyl compound 1-hydroxy-2-unsubstituted benzenoid Acetal Alcohol Alpha-amino acid Alpha-amino acid or derivatives Amine Amino acid Amino acid or derivatives Aromatic heteropolycyclic compound Azacycle Benzenoid Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Enamine Hydrocarbon derivative Hydropyridine Indole or derivatives Monosaccharide O-glycosyl compound Organic cation Organic nitrogen compound Organic oxide Organoheterocyclic compound Organonitrogen compound Organopnictogen compound Oxacycle Oxane Phenolic glycoside Polyol Secondary alcohol Secondary aliphatic amine Secondary amine Shiff base Tetracarboxylic acid or derivatives Tetrahydropyridine logp -1.11 ALOGPS logs -3.58 ALOGPS solubility 1.64e-01 g/l ALOGPS logp -4.7 ChemAxon pka_strongest_acidic 2.98 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac (1Z)-5-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-1-{2-[(4E)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-6-hydroxy-2,3-dihydro-1H-1λ⁵-indol-1-ylium ChemAxon average_mass 593.5135 ChemAxon mono_mass 593.161878646 ChemAxon smiles OC1C(COC(=O)CC(O)=O)OC(OC2=C(O)C=C3C(CC\[N+]3=C\C=C3/CC(NC(=C3)C(O)=O)C(O)=O)=C2)C(O)C1O ChemAxon formula C26H29N2O14 ChemAxon inchi InChI=1S/C26H28N2O14/c29-16-8-15-12(2-4-28(15)3-1-11-5-13(24(36)37)27-14(6-11)25(38)39)7-17(16)41-26-23(35)22(34)21(33)18(42-26)10-40-20(32)9-19(30)31/h1,3,5,7-8,14,18,21-23,26,33-35H,2,4,6,9-10H2,(H4,29,30,31,36,37,38,39)/p+1 ChemAxon inchikey OEXQKBBFDKRFJS-UHFFFAOYSA-O ChemAxon polar_surface_area 252.62 ChemAxon refractivity 148.53 ChemAxon polarizability 56.97 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 14 ChemAxon donor_count 8 ChemAxon physiological_charge -3 ChemAxon formal_charge 1 ChemAxon Specdb::MsMs 47457 Specdb::MsMs 47458 Specdb::MsMs 47459 Specdb::MsMs 161001 Specdb::MsMs 161002 Specdb::MsMs 161003 Specdb::MsMs 2731108 Specdb::MsMs 2731109 Specdb::MsMs 2731110 Specdb::NmrOneD 136010 Specdb::NmrOneD 136011 Specdb::NmrOneD 136012 Specdb::NmrOneD 136013 Specdb::NmrOneD 136014 Specdb::NmrOneD 136015 Specdb::NmrOneD 136016 Specdb::NmrOneD 136017 Specdb::NmrOneD 136018 Specdb::NmrOneD 136019 Specdb::NmrOneD 136020 Specdb::NmrOneD 136021 Specdb::NmrOneD 136022 Specdb::NmrOneD 136023 Specdb::NmrOneD 136024 Specdb::NmrOneD 136025 Specdb::NmrOneD 136026 Specdb::NmrOneD 136027 Specdb::NmrOneD 136028 Specdb::NmrOneD 136029 Specdb::CMs 23783 Specdb::CMs 44843 Specdb::CMs 282946 Specdb::CMs 424946 Specdb::CMs 424947 Specdb::CMs 424948 Specdb::CMs 424949 Specdb::CMs 424950 Specdb::CMs 424951 Specdb::CMs 424952 Specdb::CMs 424953 Specdb::CMs 424954 Specdb::CMs 424955 Specdb::CMs 424956 Specdb::CMs 424957 Specdb::CMs 424958 Specdb::CMs 424959 Specdb::CMs 424960 Specdb::CMs 424961 Specdb::CMs 424962 Specdb::CMs 424963 Specdb::CMs 424964 Specdb::CMs 424965 Specdb::CMs 424966 Specdb::CMs 424967 HMDB36379 #<Reference:0x000055ce333085c0> Root vegetables Unknown generic