| Common Name |
Prebetanin
| Description |
Prebetanin is found in common beet. Prebetanin is a pigment from beetroot Beta vligarisPrebetanin 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 HMDB29411 (Prebetanin)
| Synonyms |
Not Available
| Chemical Formlia |
C24H26N2O16S
| Average Molecliar Weight |
630.532
| Monoisotopic Molecliar Weight |
630.100303484
| IUPAC Name |
(1E)-1-{2-[(4E)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-6-hydroxy-5-({3,4,5-trihydroxy-6-[(slifooxy)methyl]oxan-2-yl}oxy)-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}-6-hydroxy-5-({3,4,5-trihydroxy-6-[(slifooxy)methyl]oxan-2-yl}oxy)-2,3-dihydro-1H-1λ⁵-indol-1-ylium-2-carboxylate
| CAS Registry Number |
13798-16-8
| SMILES |
OC1C(O)C(COS(O)(=O)=O)OC(OC2=C(O)C=C3C(CC(C([O-])=O)[N+]3=C/C=C3CC(NC(=C3)C(O)=O)C(O)=O)=C2)C1O
| InChI Identifier |
InChI=1S/C24H26N2O16S/c27-15-7-13-10(6-16(15)41-24-20(30)19(29)18(28)17(42-24)8-40-43(37,38)39)5-14(23(35)36)26(13)2-1-9-3-11(21(31)32)25-12(4-9)22(33)34/h1-3,6-7,12,14,17-20,24,28-30H,4-5,8H2,(H5,27,31,32,33,34,35,36,37,38,39)
| InChI Key |
OZXPZOHWSFDUDY-UHFFFAOYSA-N
| Chemical Taxonomy |
| 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.
| Kingdom |
Organic compounds
| Super Class |
Alkaloids and derivatives
| Class |
Betalains
| Sub Class |
Betacyanins and derivatives
| Direct Parent |
Betacyanins and derivatives
| Alternative Parents |
Phenolic glycosides
Indolecarboxylic acids
O-glycosyl compounds
Monosaccharide slifates
Alpha amino acids
Tricarboxylic acids and derivatives
Tetrahydropyridines
Slifuric acid monoesters
Oxanes
Benzenoids
Alkyl slifates
Shiff bases
Secondary alcohols
Carboxylic acid salts
1,2-diols
Propargyl-type 1,3-dipolar organic compounds
Oxacyclic compounds
Enamines
Carboxylic acids
Azacyclic compounds
Acetals
Organic salts
Hydrocarbon derivatives
Carbonyl compounds
Organic zwitterions
| Substituents |
Betacyanin
Phenolic glycoside
Indolecarboxylic acid derivative
Indolecarboxylic acid
O-glycosyl compound
Glycosyl compound
Monosaccharide slifate
Alpha-amino acid or derivatives
Alpha-amino acid
Tricarboxylic acid or derivatives
Indole or derivatives
Tetrahydropyridine
Slifuric acid monoester
Benzenoid
Slifuric acid ester
Alkyl slifate
Slifate-ester
Oxane
Monosaccharide
Hydropyridine
Saccharide
Organic slifuric acid or derivatives
Shiff base
Secondary alcohol
Polyol
Carboxylic acid salt
1,2-diol
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Enamine
Carboxylic acid
Carboxylic acid derivative
Acetal
Hydrocarbon derivative
Organic salt
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Alcohol
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 Solubility0.85 mg/mLALOGPS
logP-0.28ALOGPS
logP-3.3ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)-2.3ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count16ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area292.75 Å2ChemAxon
Rotatable Bond Count9ChemAxon
Refractivity159.7 m3·mol-1ChemAxon
Polarizability57.83 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability0ChemAxon
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 |
Not Available
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
FDB000500
| KNApSAcK ID |
C00001606
| Chemspider ID |
3679022
| KEGG Compound ID |
C08567
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29411
| Metagene Link |
HMDB29411
| METLIN ID |
Not Available
| PubChem Compound |
4481056
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: Sotetsuflavone
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: 10821781