1.0 2020-04-02 17:46:41 UTC 2020-04-02 17:46:43 UTC FDB097301 Isolampranthin II C56H100O6 869.41 868.75199094 (1E,2S)-1-{2-[(2R,4E)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-6-hydroxy-5-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydro-1H-1lambda5-indol-1-ylium-2-carboxylate (1E,2S)-1-{2-[(2R,4E)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene}-6-hydroxy-5-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydro-1H-1lambda5-indol-1-ylium-2-carboxylate [H][C@](COC(=O)CCCCCCCCCCCC)(COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC InChI=1S/C56H100O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-33-31-29-27-25-23-20-17-14-11-8-5-2/h16,19,24-27,30,32,53H,4-15,17-18,20-23,28-29,31,33-52H2,1-3H3/b19-16-,26-24-,27-25-,32-30-/t53-/m0/s1 GVATYCQPFPPDCU-LJWDURGFSA-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 Amino acids Anisoles Azacyclic compounds Carbonyl compounds Carboxylic acid salts Carboxylic acids Cinnamic acid esters Coumaric acids and derivatives D-alpha-amino acids Dialkylamines Enamines Enoate esters Fatty acid esters Hydrocarbon derivatives Indolecarboxylic acids L-alpha-amino acids Methoxybenzenes Methoxyphenols Monosaccharides O-glycosyl compounds Organic oxides Organic salts Organic zwitterions Organopnictogen compounds Oxacyclic compounds Oxanes Phenolic glycosides Phenoxy compounds Polyols Propargyl-type 1,3-dipolar organic compounds Secondary alcohols Shiff bases Styrenes Tetracarboxylic acids and derivatives 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 Carboxylic acid salt Cinnamic acid ester Cinnamic acid or derivatives Coumaric acid or derivatives D-alpha-amino acid Enamine Enoate ester Ether Fatty acid ester Fatty acyl Glycosyl compound Hydrocarbon derivative Hydropyridine Hydroxycinnamic acid or derivatives Indole or derivatives Indolecarboxylic acid Indolecarboxylic acid derivative L-alpha-amino acid Methoxybenzene Methoxyphenol Monocyclic benzene moiety Monosaccharide O-glycosyl compound Organic 1,3-dipolar compound Organic nitrogen compound Organic oxide Organic oxygen compound Organic salt Organic zwitterion Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Oxane Phenol Phenol ether Phenolic glycoside Phenoxy compound Polyol Propargyl-type 1,3-dipolar organic compound Secondary alcohol Secondary aliphatic amine Secondary amine Shiff base Styrene Tetracarboxylic acid or derivatives Tetrahydropyridine logp 1.46 ALOGPS logs -4.18 ALOGPS solubility 5.13e-02 g/l ALOGPS logp -2.8 ChemAxon pka_strongest_acidic 1.46 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac (1E,2S)-1-{2-[(2R,4E)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-6-hydroxy-5-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydro-1H-1lambda5-indol-1-ylium-2-carboxylate ChemAxon average_mass 869.41 ChemAxon mono_mass 868.75199094 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCCC)(COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC ChemAxon formula C56H100O6 ChemAxon inchi InChI=1S/C56H100O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-33-31-29-27-25-23-20-17-14-11-8-5-2/h16,19,24-27,30,32,53H,4-15,17-18,20-23,28-29,31,33-52H2,1-3H3/b19-16-,26-24-,27-25-,32-30-/t53-/m0/s1 ChemAxon inchikey GVATYCQPFPPDCU-LJWDURGFSA-N ChemAxon polar_surface_area 284.91 ChemAxon refractivity 197.72 ChemAxon polarizability 70.97 ChemAxon rotatable_bond_count 12 ChemAxon acceptor_count 16 ChemAxon donor_count 8 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 240631 Specdb::MsMs 240632 Specdb::MsMs 240633 Specdb::MsMs 242686 Specdb::MsMs 242687 Specdb::MsMs 242688 Milk (Cow) Type 2 specific 25.91 109.0 0.23 uM Swiss chard Type 1 specific Beta vulgaris ssp. cicla 1527200