Compound Identification
SMILES
COC1=C(O)C=CC(C=CC(=O)OC2C(O)C(O)C(OC2OC2C(O)C(O)C(CO)OC2OC2=C(O)C=C3C(CC(C(O)=O)[N+]3=CC=C3CC(NC(=C3)C(O)=O)C(O)=O)=C2)C(O)=O)=C1
InChIKey
InChIKey=MPMOZJNSLITZSA-UHFFFAOYSA-O
Formula
C40H43N2O22
Mass
903.775
Taxonomic Classification
Taxonomy Tree
-
Kingdom
Organic compounds
-
Superclass
Alkaloids and derivatives
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Class
Betalains
- Subclass Betacyanins and derivatives
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Class
Betalains
-
Superclass
Alkaloids and derivatives
Kingdom
Organic compounds
Superclass
Alkaloids and derivatives
Class
Betalains
Subclass
Betacyanins and derivatives
Intermediate Tree Nodes
Not available
Direct Parent
Betacyanins and derivatives
Alternative Parents
Pentacarboxylic acids and derivatives Phenolic glycosides O-glucuronides Indolecarboxylic acids Coumaric acids and derivatives Cinnamic acid esters O-glycosyl compounds Disaccharides Methoxyphenols Alpha amino acids Methoxybenzenes Styrenes Anisoles Phenoxy compounds Alkyl aryl ethers Fatty acid esters Tetrahydropyridines 1-hydroxy-2-unsubstituted benzenoids Beta hydroxy acids and derivatives Pyrans Oxanes Enoate esters Amino acids Shiff bases Secondary alcohols Enamines Dialkylamines Oxacyclic compounds Carboxylic acids Acetals Azacyclic compounds Organic oxides Organopnictogen compounds Carbonyl compounds Primary alcohols Hydrocarbon derivatives Organic cations
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Betacyanin - Pentacarboxylic acid or derivatives - Phenolic glycoside - 1-o-glucuronide - O-glucuronide - Glucuronic acid or derivatives - Cinnamic acid or derivatives - Coumaric acid or derivatives - Hydroxycinnamic acid or derivatives - Indolecarboxylic acid - Indolecarboxylic acid derivative - Cinnamic acid ester - Disaccharide - Glycosyl compound - O-glycosyl compound - Alpha-amino acid - Alpha-amino acid or derivatives - Methoxyphenol - Indole or derivatives - Methoxybenzene - Anisole - Phenoxy compound - Styrene - Phenol ether - Beta-hydroxy acid - Fatty acid ester - Alkyl aryl ether - Tetrahydropyridine - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Pyran - Fatty acyl - Oxane - Monocyclic benzene moiety - Benzenoid - Hydroxy acid - Hydropyridine - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Secondary alcohol - Amino acid or derivatives - Shiff base - Amino acid - Carboxylic acid ester - Secondary amine - Azacycle - Organoheterocyclic compound - Oxacycle - Carboxylic acid derivative - Carboxylic acid - Acetal - Secondary aliphatic amine - Enamine - Ether - Carbonyl group - Organic nitrogen compound - Amine - Organopnictogen compound - Organic oxygen compound - Primary alcohol - Alcohol - Organonitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organic oxide - Organic cation - Aromatic heteropolycyclic compound
Description
This compound 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.
External Descriptors
Not available