| Common Name |
Neobetanin
| Description |
Neobetanin is found in fruits. Neobetanin is present in roots of red beet (Beta vligaris ssp. vligaris var. conditiva). Also in flowers of Barbary fig (Opuntia ficus-indica) Neobetanin belongs to the family of 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[1]. (Reference: [1] Betalains: properties, sources, applications, and stability – a review Azeredo (2006)).
| Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB29405 (Neobetanin)
| Synonyms |
Not Available
| Chemical Formlia |
C24H24N2O13
| Average Molecliar Weight |
548.453
| Monoisotopic Molecliar Weight |
548.127838864
| IUPAC Name |
(1E)-1-[2-(2,6-dicarboxy-1,4-dihydropyridin-4-ylidene)ethylidene]-6-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1H-1λ⁵-indol-1-ylium-2-carboxylate
| Traditional Name |
(1E)-1-[2-(2,6-dicarboxy-1H-pyridin-4-ylidene)ethylidene]-6-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1H-1λ⁵-indol-1-ylium-2-carboxylate
| CAS Registry Number |
71199-29-6
| SMILES |
OCC1OC(OC2=C(O)C=C3C(CC(C([O-])=O)[N+]3=C/C=C3C=C(NC(=C3)C(O)=O)C(O)=O)=C2)C(O)C(O)C1O
| InChI Identifier |
InChI=1S/C24H24N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-6-10-5-14(23(36)37)26(13(10)7-15(16)28)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-4,6-7,14,17-20,24,27,29-31H,5,8H2,(H4,28,32,33,34,35,36,37)
| InChI Key |
KRZLUOUGQYWELW-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of chemical entities 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.
| Kingdom |
Chemical entities
| Super Class |
Organic compounds
| Class |
Alkaloids and derivatives
| Sub Class |
Betalains
| Direct Parent |
Betacyanins and derivatives
| Alternative Parents |
Phenolic glycosides
Hexoses
Indolecarboxylic acids
O-glycosyl compounds
Alpha amino acids
Tricarboxylic acids and derivatives
Dihydropyridines
1-hydroxy-2-unsubstituted benzenoids
Oxanes
Secondary alcohols
Carboxylic acid salts
Shiff bases
Amino acids
Azacyclic compounds
Acetals
Oxacyclic compounds
Polyols
Enamines
Propargyl-type 1,3-dipolar organic compounds
Dialkylamines
Carboxylic acids
Hydrocarbon derivatives
Carbonyl compounds
Organic oxides
Organic salts
Organic zwitterions
Organopnictogen compounds
Primary alcohols
| Substituents |
Betacyanin
Phenolic glycoside
Hexose monosaccharide
Indolecarboxylic acid
Indolecarboxylic acid derivative
Glycosyl compound
O-glycosyl compound
Alpha-amino acid
Alpha-amino acid or derivatives
Indole or derivatives
Tricarboxylic acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Dihydropyridine
Hydropyridine
Monosaccharide
Benzenoid
Oxane
Amino acid or derivatives
Amino acid
Carboxylic acid salt
Secondary alcohol
Shiff base
Acetal
Secondary aliphatic amine
Carboxylic acid derivative
Oxacycle
Propargyl-type 1,3-dipolar organic compound
Enamine
Organoheterocyclic compound
Polyol
Carboxylic acid
Organic 1,3-dipolar compound
Secondary amine
Azacycle
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Primary alcohol
Organic zwitterion
Organic salt
Carbonyl group
Hydrocarbon derivative
Organic oxide
Amine
Organopnictogen compound
Organic oxygen compound
Alcohol
Aromatic heteropolycyclic compound
| Molecliar Framework |
Aromatic heteropolycyclic compounds
| External Descriptors |
Not Available
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Endogenous
Food
| Biofunction |
Not Available
| Application |
Nutrient
| Cellliar locations |
Cytoplasm
Extracellliar
| Physical Properties |
| State |
Not Available
| Experimental Properties |
| Property |
Value |
Reference |
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility0.18 mg/mLALOGPS
logP0.49ALOGPS
logP-5.6ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)1.43ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area249.38 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity151.27 m3·mol-1ChemAxon
Polarizability52.43 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability0ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
Not Available
| Biological Properties |
| Cellliar Locations |
Cytoplasm
Extracellliar
| Biofluid Locations |
Not Available
| Tissue Location |
Not Available
| Pathways |
Not Available
| Normal Concentrations |
| Not Available |
| Abnormal Concentrations |
|
Not Available
| Associated Disorders and Diseases |
| Disease References |
None
| Associated OMIM IDs |
None
| External Links |
| DrugBank ID |
Not Available
| DrugBank Metabolite ID |
Not Available
| Phenol Explorer Compound ID |
Not Available
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
FDB000494
| KNApSAcK ID |
Not Available
| Chemspider ID |
Not Available
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29405
| Metagene Link |
HMDB29405
| METLIN ID |
Not Available
| PubChem Compound |
Not Available
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: Mivebresib
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
|
PMID: 8667223
