Betalamic acid
precursor
Showing entry for Betalamic acid
Identification
- PhytoHub ID
- PHUB000404
- Name
- Betalamic acid
- Systematic Name
- Not Available
- Synonyms
- 4-(2-oxoethylidene)-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid
- CAS Number
- Not Available
- Average Mass
- 211.173
- Monoisotopic Mass
- 211.048072394
- Chemical Formula
- C9H9NO5
- IUPAC Name
- (2S,4E)-4-(2-oxoethylidene)-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid
- InChI Key
- YQDKULBMDMPFLH-FSRBREEPSA-N
- InChI Identifier
InChI=1S/C9H9NO5/c11-2-1-5-3-6(8(12)13)10-7(4-5)9(14)15/h1-3,7,10H,4H2,(H,12,13)(H,14,15)/b5-1-/t7-/m0/s1
- SMILES
[H]OC(=O)[C@@H]1C\C(C=C(N1[H])C(=O)O[H])=C(\[H])C([H])=O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 4.72e+00 g/l
- LogS (ALOGPS)
- -1.65
- LogP (ALOGPS)
- 0.53
- Hydrogen Acceptors
- 6
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 3
- Polar Surface Area
- 103.7
- Refractivity
- 50.78000000000001
- Polarizability
- 19.170936159981455
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- 1.2488652865068497
- pKa (strongest acidic)
- 3.688323342583959
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- ChEBI
- 27483
- PubChem
- 5281176
- MetaboLights
- MTBLC27483
- PeakForestCompound
- 000353
Taxonomy as Food Phytochemical
- Family
- N-containing compounds
- Class
- Alkaloids
- Sub-class
- Betalains
Spectra from Online Resources
No spectra information available
Food Sources
No food source information available
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available