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
Similar Structures

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

Taxonomy as Food Phytochemical

Family
N-containing compounds
Class
Alkaloids
Sub-class
Betalains

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

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

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