Proline betaine
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
Structure for Proline betaine
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
External Links
- ChEBI
- 35280
- PubChem
- 115244
- MetaboLights
- MTBLC35280
- FooDB (Compounds)
- FDB000463
- PeakForestCompound
- 000644
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
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (25.00727602,2.330464273);(26.01510062,1.582987496);(27.02292522,7.947469722);(28.03074982,3.586540115);(29.03857442,2.130511581);(31.05422362,1.014455898);(39.02292522,2.596345771);(40.03074982,1.790835292);(41.03857442,10.3874859);(42.03382302,1.015153227);(42.04639902,5.531039079);(43.04164762,1.113040201);(43.98927962,2.186836265);(44.04947222,1.872082173);(55.05422362,1.905867698);(57.05729682,3.060428866);(58.06512142,2.380168389);(69.05729682,1.134158676);(70.06512142,3.104304668);(71.07294602,4.614281491);(72.08077062,3.719016075);(73.08859522,1.302962449);(74.09641982,1.076176215);(84.08077062,3.793255135);(97.08859522,3.477378302);(98.09641982,5.12520899);(99.10424442,13.47655509);(127.0627742,1.058773683);(128.0705988,1.217241921);(142.086248,2.239605045);(143.0940726,2.229370315) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (25.00727602,2.328157446);(26.01510062,0.946615657);(27.02292522,7.020718441);(28.03074982,2.461010501);(29.03857442,1.400327238);(39.02292522,3.9630898);(40.03074982,2.479223367);(41.03857442,12.17016328);(42.04639902,6.008299794);(43.05422362,1.710155931);(43.98927962,1.427087711);(44.04947222,1.136382978);(55.05422362,1.124903503);(57.05729682,2.500767868);(58.06512142,4.521455115);(59.07294602,1.063934166);(69.05729682,0.7097500793);(70.06512142,1.730160309);(71.07294602,2.203900885);(72.08077062,2.301223011);(73.08859522,0.8197809603);(84.08077062,2.291040489);(85.02840262,0.6648206153);(95.07294602,0.7754816778);(97.08859522,2.025577044);(98.09641982,2.723582177);(99.10424442,7.703406709);(127.0627742,0.6444241449);(128.0705988,0.7182513784);(142.086248,1.306755683);(143.0940726,1.282343595) | |
| LC-MS/MS | Not Available | Negative | Not Available | View Spectrum | (59.01386,100.0);(60.02031,70.28);(142.0885,47.6) | |
| LC-MS/MS | LC-ESI-QTOF | Negative | low | View Spectrum | (59.01386,1.0);(60.02031,0.70277778);(142.0885,0.47604167) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (15.02292652,0.6913054263);(98.0964258,3.776977882);(100.1120759,0.8045822191);(101.0597059,0.6035293473);(126.0913404,12.38388836);(144.1019051,78.38959696) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (41.03857658,3.204439937);(58.06512568,3.500465949);(96.08077574,4.007202356);(98.0964258,15.43379498);(100.1120759,10.72152273);(126.0913404,11.39073891);(144.1019051,31.90958748) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (15.02292652,4.322512286);(25.00727645,1.921492641);(27.02292652,1.816978647);(39.02292652,6.238682739);(41.03857658,14.34170051);(43.05422664,3.024763884);(55.05422664,5.248231808);(56.04947561,1.494701841);(57.06987671,5.257270331);(58.06512568,5.936085859);(68.04947561,7.193385129);(69.0334912,2.752983182);(70.06512568,4.437305489);(72.08077574,3.506942331);(82.06512568,2.784767156);(83.04914126,1.613866113);(84.08077574,2.673817545);(87.04405588,1.596429615);(98.0964258,4.317235673) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (68.99820285,0.3849215561);(72.0818729,0.1817014934);(83.01385292,0.2509904518);(97.02950298,1.25649282);(99.04515304,0.7761182073);(142.0873522,96.55913696) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (68.99820285,3.368912621);(71.01385292,3.184731976);(83.01385292,6.35643837);(85.02950298,4.624937088);(99.04515304,7.756070061);(142.0873522,65.92310557) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (39.02402368,12.76165843);(41.03967374,12.04316132);(44.99820285,6.447834219);(53.00328823,3.195575947);(58.06622284,2.795874518);(59.01385292,4.8773688);(67.0189383,3.301170596);(68.99820285,8.326785558);(71.01385292,4.762512199);(83.01385292,8.825838348);(85.02950298,6.661615476);(142.0873522,6.153915823) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (58.06513,13.24);(98.09643,100.0);(98.09643,100.0);(98.09643,100.0);(98.09643,100.0);(100.11208,20.93);(100.11208,20.93);(100.11208,20.93);(100.11208,20.93);(144.10191,46.59);(144.10191,46.59);(144.10191,46.59);(144.10191,46.59);(144.10191,46.59);(144.10191,46.59) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (41.03858,9.36);(55.05423,7.04);(58.06513,6.98);(72.08078,9.84);(98.09643,100.0);(98.09643,100.0);(98.09643,100.0);(98.09643,100.0);(99.04406,11.6);(100.11208,11.02);(100.11208,11.02);(100.11208,11.02);(100.11208,11.02);(144.10191,10.14);(144.10191,10.14);(144.10191,10.14);(144.10191,10.14);(144.10191,10.14);(144.10191,10.14) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (41.03858,76.68);(44.04948,28.83);(58.06513,100.0);(71.01276,19.72);(72.08078,66.66);(73.02841,40.19);(82.06513,74.85);(82.06513,74.85);(96.08078,24.68);(96.08078,24.68);(96.08078,24.68);(98.09643,83.46);(98.09643,83.46);(98.09643,83.46);(98.09643,83.46);(99.04406,38.0);(100.11208,20.52);(100.11208,20.52);(100.11208,20.52);(100.11208,20.52);(102.05495,45.23) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (142.08735,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (142.08735,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (44.9982,100.0);(142.08735,30.95) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Crosne | Vegetables, Root vegetables | Publications | Show | |
| Grapefruit | Fruit, Citrus | Publications | Show | |
| Lemon | Fruit, Citrus | Publications | Show | |
| Lime | Fruit, Citrus | Publications | Show | |
| Mandarin orange (Clementine, Tangerine) | Fruit, Citrus | Publications | Show | |
| Orange juice | Beverages, Non-alcoholic | Publications | Show | |
| Sweet orange | Fruit, Citrus | Publications | Show |
Role as Biomarker of intake
| Compound Name | Associated Food | Associated Food Group | Specificity | ||
|---|---|---|---|---|---|
| Proline betaine | Sweet orange | Fruit, Citrus | High | Publications |
Metabolism
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available