precursor biomarker

Showing entry for Proline betaine

Identification

PhytoHub ID
PHUB000844
Name
Proline betaine
Systematic Name
Not Available
Synonyms
  • Cadabine
  • Stachydrine
CAS Number
Not Available
Average Mass
143.186
Monoisotopic Mass
143.094628663
Chemical Formula
C7H13NO2
IUPAC Name
(2S)-1,1-dimethylpyrrolidin-1-ium-2-carboxylate
InChI Key
CMUNUTVVOOHQPW-LURJTMIESA-N
InChI Identifier
InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/t6-/m0/s1
SMILES
C[N+]1(C)CCC[C@H]1C([O-])=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
6.66e-01 g/l
LogS (ALOGPS)
-2.47
LogP (ALOGPS)
-2.24
Hydrogen Acceptors
2
Hydrogen Donors
0
Rotatable Bond Count
1
Polar Surface Area
40.129999999999995
Refractivity
60.109700000000004
Polarizability
15.020424635304218
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
Not Available
pKa (strongest acidic)
3.258526077274334
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
Miscellaneous N-containing compounds
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Carboxylic acids and derivatives
Super-class
Organic acids and derivatives
Sub-class
Amino acids, peptides, and analogues
Direct Parent Name
Proline and derivatives
Alternative Parent Names
["Amines", "Azacyclic compounds", "Carbonyl compounds", "Carboxylic acid salts", "Carboxylic acids", "Hydrocarbon derivatives", "L-alpha-amino acids", "Monocarboxylic acids and derivatives", "N-alkylpyrrolidines", "Organic oxides", "Organic salts", "Organopnictogen compounds", "Pyrrolidine carboxylic acids", "Tetraalkylammonium salts"]
External Descriptor Annotations
["N-methyl-L-alpha-amino acid", "Pyrrolidine alkaloids", "alkaloid", "amino-acid betaine"]
Substituent Names
["Aliphatic heteromonocyclic compound", "Alpha-amino acid", "Amine", "Azacycle", "Carbonyl group", "Carboxylic acid", "Carboxylic acid salt", "Hydrocarbon derivative", "L-alpha-amino acid", "Monocarboxylic acid or derivatives", "N-alkylpyrrolidine", "Organic nitrogen compound", "Organic oxide", "Organic oxygen compound", "Organic salt", "Organoheterocyclic compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Proline or derivatives", "Pyrrolidine", "Pyrrolidine carboxylic acid", "Pyrrolidine carboxylic acid or derivatives", "Quaternary ammonium salt", "Tetraalkylammonium salt"]

Spectra from Phytohub

Food Sources

Role as Biomarker of intake

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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