Record Information |
---|
Version |
1.0 |
---|
Update Date |
1/22/2018 11:54:54 AM |
---|
Metabolite ID | PAMDB120170 |
---|
Identification |
---|
Name: |
betanidin |
---|
Description: | Not Available |
---|
Structure |
|
---|
Synonyms: | - (1E,2S)-1-{(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydropyridin-4(1H)-ylidene]ethylidene}-5,6-dihydroxy-2,3-dihydro-1H-indolium-2-carboxylate
- 2,6-Pyridinedicarboxylic acid, 4-(2-(2-carboxy-2,3-dihydro-5,6-dihydroxy-1H-indol-1-yl)ethenyl)-2,3-dihydro-, (S-(R*,R))-
- Betanidin
|
---|
Chemical Formula: |
C18H14N2O8 |
---|
Average Molecular Weight: |
386.317 |
---|
Monoisotopic Molecular
Weight: |
389.09848 |
---|
InChI Key: |
XHJKHSXHWJCBLX-AAEUAGOBSA-L |
---|
InChI: | 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)/p-2/t11-,13-/m0/s1 |
---|
CAS
number: |
2181-76-2 |
---|
IUPAC Name: | (2S)-4-{2-[(2S)-2-carboxy-5,6-dihydroxy-2,3-dihydro-1H-indol-1-yl]ethenyl}-2,3-dihydropyridine-2,6-dicarboxylic acid |
---|
Traditional IUPAC Name: |
(1E)-1-{2-[(4E)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene}-5,6-dihydroxy-2,3-dihydro-1H-1???indol-1-ylium-2-carboxylate |
---|
SMILES: | C(C=C1(CC(NC(=C1)C(=O)[O-])C([O-])=O))=[N+]2(C(CC3(C=C(C(=CC2=3)O)O))C([O-])=O) |
---|
Chemical Taxonomy |
---|
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 |
|
---|
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
|
---|
Molecular Framework |
Aromatic heteropolycyclic compounds |
---|
External Descriptors |
Not Available |
---|
Physical Properties |
---|
State: |
Not Available |
---|
Charge: | 0 |
---|
Melting point: |
Not Available |
---|
Experimental Properties: |
Property | Value | Reference |
---|
Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Predicted Properties |
|
---|
Biological Properties |
---|
Cellular Locations: |
Not Available |
---|
Reactions: | |
---|
Pathways: |
|
---|
Spectra |
---|
Spectra: |
|
---|
References |
---|
References: |
- Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.
|
---|
Synthesis Reference: |
Not Available |
---|
Material Safety Data Sheet (MSDS) |
Not Available |
---|
Links |
---|
External Links: |
|
---|