1.0 2010-04-08 22:07:28 UTC 2025-11-18 23:04:13 UTC FDB007160 Celosianin Celosianin is also known as 4-coumaroylamaranthin. Celosianin is practically insoluble (in water) and a moderately acidic compound (based on its pKa). Celosianin can be found in spinach, which makes celosianin a potential biomarker for the consumption of this food product. 4-coumaroylamaranthin Celosianin I C39H38N2O21 870.7198 870.196706288 (2S,4E)-4-{2-[(2S)-2-carboxylato-5-{[(3R,4S,5S,6R)-3-{[(3R,4S,5S,6S)-6-carboxylato-4,5-dihydroxy-3-{[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-hydroxy-2,3-dihydro-1H-1λ⁵-indol-1-ylium-1-ylidene]ethylidene}-1,2,3,4-tetrahydropyridin-1-ium-2,6-dicarboxylate (2S,4E)-4-{2-[(2S)-2-carboxylato-5-{[(3R,4S,5S,6R)-3-{[(3R,4S,5S,6S)-6-carboxylato-4,5-dihydroxy-3-{[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-hydroxy-2,3-dihydro-1H-1λ⁵-indol-1-ylium-1-ylidene]ethylidene}-2,3-dihydro-1H-pyridin-1-ium-2,6-dicarboxylate OC[C@H]1OC(OC2=C(O)C=C3C(C[C@@H](C([O-])=O)[N+]3=C\C=C3/C[C@H]([NH2+]C(=C3)C([O-])=O)C([O-])=O)=C2)[C@H](OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2OC(=O)\C=C/C2=CC=C(O)C=C2)C([O-])=O)[C@@H](O)[C@@H]1O InChI=1S/C39H40N2O21/c42-14-25-27(46)28(47)33(62-39-32(30(49)29(48)31(61-39)37(56)57)60-26(45)6-3-15-1-4-18(43)5-2-15)38(59-25)58-24-12-17-11-22(36(54)55)41(21(17)13-23(24)44)8-7-16-9-19(34(50)51)40-20(10-16)35(52)53/h1-9,12-13,20,22,25,27-33,38-39,42,46-49H,10-11,14H2,(H6,43,44,45,50,51,52,53,54,55,56,57)/p-2/t20-,22-,25+,27+,28-,29-,30-,31-,32+,33+,38?,39?/m0/s1 VYAFZESLHLWKCS-AHJBFHQGSA-L 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 Amino acids Azacyclic compounds Beta hydroxy acids and derivatives Betaxanthins and derivatives Carbonyl compounds Carboxylic acid salts Carboxylic acids Cinnamic acid esters Coumaric acid esters Coumaric acids and derivatives Dialkylamines Disaccharides Enoate esters Fatty acid esters Hydrocarbon derivatives Indolecarboxylic acids L-alpha-amino acids O-glucuronides O-glycosyl compounds Organic anions Organic oxides Organic salts Organopnictogen compounds Oxacyclic compounds Oxanes Pentacarboxylic acids and derivatives Phenolic glycosides Primary alcohols Pyrans Secondary alcohols Shiff bases Styrenes Tetrahydropyridines 1-hydroxy-2-unsubstituted benzenoid 1-o-glucuronide Acetal Alcohol Alpha,beta-unsaturated carboxylic ester Alpha-amino acid Alpha-amino acid or derivatives Amine Amino acid Amino acid or derivatives Aromatic heteropolycyclic compound Azacycle Benzenoid Beta-hydroxy acid Betacyanin Betaxanthin skeleton Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Carboxylic acid salt Cinnamic acid ester Cinnamic acid or derivatives Coumaric acid ester Coumaric acid or derivatives Disaccharide Enoate ester Fatty acid ester Fatty acyl Glucuronic acid or derivatives Glycosyl compound Hydrocarbon derivative Hydropyridine Hydroxy acid Hydroxycinnamic acid or derivatives Indole or derivatives Indolecarboxylic acid Indolecarboxylic acid derivative L-alpha-amino acid Monocyclic benzene moiety O-glucuronide O-glycosyl compound Organic anion Organic nitrogen compound Organic oxide Organic oxygen compound Organic salt Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Oxane Pentacarboxylic acid or derivatives Phenol Phenolic glycoside Primary alcohol Pyran Secondary alcohol Secondary aliphatic amine Secondary amine Shiff base Styrene Tetrahydropyridine logp 1.48 ALOGPS logs -4.21 ALOGPS solubility 6.23e-02 g/l ALOGPS logp -4.1 ChemAxon pka_strongest_acidic 1.44 ChemAxon pka_strongest_basic -5.3 ChemAxon iupac (2S,4E)-4-{2-[(2S)-2-carboxylato-5-{[(3R,4S,5S,6R)-3-{[(3R,4S,5S,6S)-6-carboxylato-4,5-dihydroxy-3-{[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-hydroxy-2,3-dihydro-1H-1λ⁵-indol-1-ylium-1-ylidene]ethylidene}-1,2,3,4-tetrahydropyridin-1-ium-2,6-dicarboxylate ChemAxon average_mass 870.7198 ChemAxon mono_mass 870.196706288 ChemAxon smiles OC[C@H]1OC(OC2=C(O)C=C3C(C[C@@H](C([O-])=O)[N+]3=C\C=C3/C[C@H]([NH2+]C(=C3)C([O-])=O)C([O-])=O)=C2)[C@H](OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2OC(=O)\C=C/C2=CC=C(O)C=C2)C([O-])=O)[C@@H](O)[C@@H]1O ChemAxon formula C39H38N2O21 ChemAxon inchi InChI=1S/C39H40N2O21/c42-14-25-27(46)28(47)33(62-39-32(30(49)29(48)31(61-39)37(56)57)60-26(45)6-3-15-1-4-18(43)5-2-15)38(59-25)58-24-12-17-11-22(36(54)55)41(21(17)13-23(24)44)8-7-16-9-19(34(50)51)40-20(10-16)35(52)53/h1-9,12-13,20,22,25,27-33,38-39,42,46-49H,10-11,14H2,(H6,43,44,45,50,51,52,53,54,55,56,57)/p-2/t20-,22-,25+,27+,28-,29-,30-,31-,32+,33+,38?,39?/m0/s1 ChemAxon inchikey VYAFZESLHLWKCS-AHJBFHQGSA-L ChemAxon polar_surface_area 384.97 ChemAxon refractivity 267.46 ChemAxon polarizability 82.65 ChemAxon rotatable_bond_count 14 ChemAxon acceptor_count 20 ChemAxon donor_count 8 ChemAxon physiological_charge -3 ChemAxon formal_charge -2 ChemAxon Specdb::MsMs 70596 Specdb::MsMs 70597 Specdb::MsMs 70598 Specdb::MsMs 129126 Specdb::MsMs 129127 Specdb::MsMs 129128 Spinach Type 1 specific Spinacia oleracea 3562