Identification

PhytoHub ID
PHUB000404
Name
Betalamic acid
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
betalamic 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
19.368314211780763
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-0.013612267174619497
pKa (strongest acidic)
3.425468342253943
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Taxonomy

Family
N-containing compounds
Class
Alkaloids
Sub-class
Betalains

Spectra

No spectra information available

Food Sources

No food source information available

Metabolism

No metabolism information available

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