| Common Name |
Betanidin
| Description |
Isobetanidin is found in root vegetables. Minor congener of BetanidinBetanidin belongs to the family of Betaxanthins and Derivatives. These are organic compounds containing an aminoethylpyridine-2,6-dicarboxylic acid derivative.
| Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB29407 (Betanidin)
| Synonyms |
| Value |
Source |
2-Carboxy-1-[(2,6-dicarboxy-2,3-dihydro-4(1H)-pyridinylidene)ethylidene]-2,3-dihydro-5,6-dihydroxy-1H-indolium hydroxide inner saltHMDB
4-[2-[(2S)-2-Carboxy-2,3-dihydro-5,6-dihydroxy-1H-indol-1-yl]ethenyl]-2,3-dihydro-(2S)-2,6-pyridinedicarboxylic acidHMDB
BetanidineHMDB
| Chemical Formlia |
C18H16N2O8
| Average Molecliar Weight |
388.3282
| Monoisotopic Molecliar Weight |
388.090665498
| IUPAC Name |
(1E)-1-{2-[(4E)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-5,6-dihydroxy-2,3-dihydro-1H-1λ⁵-indol-1-ylium-2-carboxylate
| Traditional Name |
(1E)-1-{2-[(4E)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene}-5,6-dihydroxy-2,3-dihydro-1H-1λ⁵-indol-1-ylium-2-carboxylate
| CAS Registry Number |
2181-76-2
| SMILES |
OC(=O)C1CC(=C/C=[N+]2C(CC3=CC(O)=C(O)C=C23)C([O-])=O)C=C(N1)C(O)=O
| InChI Identifier |
InChI=1S/C18H16N2O8/c21-14-6-9-5-13(18(27)28)20(12(9)7-15(14)22)2-1-8-3-10(16(23)24)19-11(4-8)17(25)26/h1-3,6-7,11,13H,4-5H2,(H5,21,22,23,24,25,26,27,28)
| InChI Key |
XHJKHSXHWJCBLX-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of organic compounds known as indolecarboxylic acids. These are compounds containing a carboxylic acid group linked to an indole.
| Kingdom |
Organic compounds
| Super Class |
Organoheterocyclic compounds
| Class |
Indoles and derivatives
| Sub Class |
Indolecarboxylic acids and derivatives
| Direct Parent |
Indolecarboxylic acids
| Alternative Parents |
Alpha amino acids
Tricarboxylic acids and derivatives
Catechols
Tetrahydropyridines
Shiff bases
Carboxylic acid salts
Propargyl-type 1,3-dipolar organic compounds
Enamines
Carboxylic acids
Azacyclic compounds
Organic salts
Hydrocarbon derivatives
Carbonyl compounds
Organic zwitterions
| Substituents |
Indolecarboxylic acid
Alpha-amino acid or derivatives
Alpha-amino acid
Tricarboxylic acid or derivatives
1,2-diphenol
Tetrahydropyridine
Benzenoid
Hydropyridine
Shiff base
Carboxylic acid salt
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Enamine
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organic salt
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Organic zwitterion
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 Solubility0.052 mg/mLALOGPS
logP0.49ALOGPS
logP-2.8ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)1.55ChemAxon
pKa (Strongest Basic)0.056ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area170.23 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity117.56 m3·mol-1ChemAxon
Polarizability37.49 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
| Spectrum Type |
Description |
Splash Key |
|
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, NegativeNot 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 |
711
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
FDB000501
| KNApSAcK ID |
Not Available
| Chemspider ID |
3678682
| KEGG Compound ID |
C08539
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29407
| Metagene Link |
HMDB29407
| METLIN ID |
Not Available
| PubChem Compound |
4480714
| PDB ID |
Not Available
| ChEBI ID |
3079
Product: SBI-0206965
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: 9513592
