1.0 2010-04-08 22:14:26 UTC 2019-11-26 03:17:37 UTC FDB019559 15-Epibetanidin 5-[E-feruloyl-(->3)-apiosyl-(1->2)-glucoside] Pigment from Phytolacca americana (pokeberry). 15-Epibetanidin 5-[E-feruloyl-(->3)-apiosyl-(1->2)-glucoside] is found in fruits. 15-Epibetanidin 5-[E-feruloyl-(->3)-apiosyl-(1->2)-glucoside] 15-Epibetanidin 5-O-[4-hydroxy-3-methoxy-E-cinnamoyl-(->3)-b-D-apiofuranosyl-(1->2)-b-D-glucopyranoside] 15-Epibetanidin 5-O-[E-feruloyl-(->3)-apiosyl-(1->2)-glucoside] C39H42N2O20 858.7522 858.233091794 (1Z)-2-carboxy-1-{2-[(4E)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-5-[(4,5-dihydroxy-3-{[3-hydroxy-4-(hydroxymethyl)-4-{[(2E)-3-(3-methoxy-4-oxidophenyl)prop-2-enoyl]oxy}oxolan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-6-hydroxy-2,3-dihydro-1H-1λ⁵-indol-1-ylium (1Z)-2-carboxy-1-{2-[(4E)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene}-5-[(4,5-dihydroxy-3-{[3-hydroxy-4-(hydroxymethyl)-4-{[(2E)-3-(3-methoxy-4-oxidophenyl)prop-2-enoyl]oxy}oxolan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-6-hydroxy-2,3-dihydro-1H-1λ⁵-indol-1-ylium 617-45-8 COC1=C([O-])C=CC(\C=C\C(=O)OC2(CO)COC(OC3C(O)C(O)C(CO)OC3OC3=C(O)C=C4C(CC(C(O)=O)\[N+]4=C\C=C4/CC(NC(=C4)C(O)=O)C(O)=O)=C3)C2O)=C1 InChI=1S/C39H42N2O20/c1-56-26-10-17(2-4-24(26)44)3-5-29(46)61-39(15-43)16-57-38(33(39)49)60-32-31(48)30(47)28(14-42)59-37(32)58-27-12-19-11-23(36(54)55)41(22(19)13-25(27)45)7-6-18-8-20(34(50)51)40-21(9-18)35(52)53/h2-8,10,12-13,21,23,28,30-33,37-38,42-43,47-49H,9,11,14-16H2,1H3,(H5,44,45,46,50,51,52,53,54,55) TWFHWAJPRJAJTL-UHFFFAOYSA-N belongs to the class of organic compounds known as betacyanins and derivatives. These are organic compounds containing a glycoside of indolium-2-carboxylic acid attached, with the nitrogen ring of the indolium ring attached to an ethylpyridine-2,6-dicarboxylic acid derivative. Betacyanins are red nitrogenous pigments found in certain plants, such as beetroots. Betacyanins and derivatives Organic compounds Alkaloids and derivatives Betalains Betacyanins and derivatives Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids Acetals Alkyl aryl ethers Alpha amino acids Amino acids Anisoles Azacyclic compounds Carbonyl compounds Carboxylic acids Cinnamic acid esters Coumaric acids and derivatives Dialkylamines Disaccharides Enamines Enoate esters Fatty acid esters Hydrocarbon derivatives Indolecarboxylic acids Methoxybenzenes O-glycosyl compounds Organic oxides Organic zwitterions Organopnictogen compounds Oxacyclic compounds Oxanes Phenolic glycosides Phenoxides Phenoxy compounds Primary alcohols Propargyl-type 1,3-dipolar organic compounds Secondary alcohols Shiff bases Styrenes Tetracarboxylic acids and derivatives Tetrahydrofurans Tetrahydropyridines 1-hydroxy-2-unsubstituted benzenoid Acetal Alcohol Alkyl aryl ether Alpha,beta-unsaturated carboxylic ester Alpha-amino acid Alpha-amino acid or derivatives Amine Amino acid Amino acid or derivatives Anisole Aromatic heteropolycyclic compound Azacycle Benzenoid Betacyanin Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Cinnamic acid ester Cinnamic acid or derivatives Coumaric acid or derivatives Disaccharide Enamine Enoate ester Ether Fatty acid ester Fatty acyl Glycosyl compound Hydrocarbon derivative Hydropyridine Indole or derivatives Indolecarboxylic acid Indolecarboxylic acid derivative Methoxybenzene Monocyclic benzene moiety O-glycosyl compound Organic 1,3-dipolar compound Organic nitrogen compound Organic oxide Organic oxygen compound Organic zwitterion Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Oxane Phenol ether Phenolic glycoside Phenoxide Phenoxy compound Primary alcohol Propargyl-type 1,3-dipolar organic compound Secondary alcohol Secondary aliphatic amine Secondary amine Shiff base Styrene Tetracarboxylic acid or derivatives Tetrahydrofuran Tetrahydropyridine logp 0.68 ALOGPS logs -3.92 ALOGPS solubility 1.10e-01 g/l ALOGPS logp -4.1 ChemAxon pka_strongest_acidic 1.46 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac (1Z)-2-carboxy-1-{2-[(4E)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-5-[(4,5-dihydroxy-3-{[3-hydroxy-4-(hydroxymethyl)-4-{[(2E)-3-(3-methoxy-4-oxidophenyl)prop-2-enoyl]oxy}oxolan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-6-hydroxy-2,3-dihydro-1H-1λ⁵-indol-1-ylium ChemAxon average_mass 858.7522 ChemAxon mono_mass 858.233091794 ChemAxon smiles COC1=C([O-])C=CC(\C=C\C(=O)OC2(CO)COC(OC3C(O)C(O)C(CO)OC3OC3=C(O)C=C4C(CC(C(O)=O)\[N+]4=C\C=C4/CC(NC(=C4)C(O)=O)C(O)=O)=C3)C2O)=C1 ChemAxon formula C39H42N2O20 ChemAxon inchi InChI=1S/C39H42N2O20/c1-56-26-10-17(2-4-24(26)44)3-5-29(46)61-39(15-43)16-57-38(33(39)49)60-32-31(48)30(47)28(14-42)59-37(32)58-27-12-19-11-23(36(54)55)41(22(19)13-25(27)45)7-6-18-8-20(34(50)51)40-21(9-18)35(52)53/h2-8,10,12-13,21,23,28,30-33,37-38,42-43,47-49H,9,11,14-16H2,1H3,(H5,44,45,46,50,51,52,53,54,55) ChemAxon inchikey TWFHWAJPRJAJTL-UHFFFAOYSA-N ChemAxon polar_surface_area 343.83 ChemAxon refractivity 224.1 ChemAxon polarizability 84.31 ChemAxon rotatable_bond_count 15 ChemAxon acceptor_count 20 ChemAxon donor_count 10 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 36822 Specdb::NmrOneD 36823 Specdb::NmrOneD 36824 Specdb::NmrOneD 36825 Specdb::NmrOneD 36826 Specdb::NmrOneD 36827 Specdb::NmrOneD 36828 Specdb::NmrOneD 36829 Specdb::NmrOneD 36830 Specdb::NmrOneD 36831 Specdb::NmrOneD 36832 Specdb::NmrOneD 36833 Specdb::NmrOneD 36834 Specdb::NmrOneD 36835 Specdb::NmrOneD 36836 Specdb::NmrOneD 36837 Specdb::NmrOneD 36838 Specdb::NmrOneD 36839 Specdb::NmrOneD 36840 Specdb::NmrOneD 36841 Specdb::MsMs 100026 Specdb::MsMs 100027 Specdb::MsMs 100028 Specdb::MsMs 165258 Specdb::MsMs 165259 Specdb::MsMs 165260 Specdb::MsMs 2798333 Specdb::MsMs 2798334 Specdb::MsMs 2798335 Specdb::MsMs 2883209 Specdb::MsMs 2883210 Specdb::MsMs 2883211 HMDB39899 #<Reference:0x000055ce323da620> Fruits Unknown generic