Betonicine
precursor
Showing entry for Betonicine
Identification
- PhytoHub ID
- PHUB001875
- Name
- Betonicine
- Systematic Name
- Not Available
- Synonyms
- 4-Hydroxyproline betaine
- 4-Hydroxystachydrine
- Achillein
- CAS Number
- Not Available
- Average Mass
- 159.185
- Monoisotopic Mass
- 159.089543283
- Chemical Formula
- C7H13NO3
- IUPAC Name
- (2S,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate
- InChI Key
- MUNWAHDYFVYIKH-RITPCOANSA-N
- InChI Identifier
InChI=1S/C7H13NO3/c1-8(2)4-5(9)3-6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/t5-,6+/m1/s1
- SMILES
C[N+]1(C)C[C@H](O)C[C@H]1C([O-])=O
- Structure
Structure for Betonicine
Calculated Properties
- Solubility (ALOGPS)
- 1.22e+01 g/l
- LogS (ALOGPS)
- -1.24
- LogP (ALOGPS)
- -1.54
- Hydrogen Acceptors
- 3
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 1
- Polar Surface Area
- 60.36
- Refractivity
- 61.4276
- Polarizability
- 15.868959601258915
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -3.557011720295096
- pKa (strongest acidic)
- 3.058456074103659
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- HMDB
- 0029412
Taxonomy as Food Phytochemical
- Family
- N-containing compounds
- Class
- Miscellaneous N-containing compounds
- Sub-class
- Not Available
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| LC-MS/MS | LC-ESI-UNKNOWN | Positive | medium | View Spectrum | (55.2,0.06906907);(57.3,0.01701702);(58.4,0.01701702);(59.1,0.02002002);(69.3,0.11811812);(70.9,0.15015015);(72.6,0.03203203);(73.1,0.07607608);(77.8,0.01501502);(80.8,0.08408408);(83.3,0.27127127);(85.2,0.18318318);(86.8,0.01201201);(88.3,0.03903904);(90.9,0.02002002);(97.3,0.56256256);(99.2,0.02002002);(100.1,0.07207207);(100.8,0.02002002);(101.4,0.00700701);(106.8,0.36036036);(111.5,0.00500501);(114.0,0.07407407);(125.1,0.49349349);(140.1,0.01701702);(143.1,0.51651652);(160.1,1.0) | |
| LC-MS/MS | LC-ESI-UNKNOWN | Positive | low | View Spectrum | (64.2,0.003003);(68.1,0.00500501);(68.5,0.003003);(71.2,0.00700701);(73.0,0.004004);(75.9,0.01301301);(78.2,0.21821822);(80.7,0.003003);(82.9,0.02302302);(86.8,0.003003);(87.5,0.001001);(97.0,0.01501502);(98.1,0.05205205);(98.9,0.01001001);(100.2,0.04204204);(107.2,0.01901902);(110.1,0.003003);(111.2,0.01301301);(114.0,0.01201201);(115.2,0.004004);(124.2,0.00600601);(125.0,0.14114114);(142.3,0.02202202);(143.1,1.0);(160.1,0.48348348) | |
| LC-MS/MS | LC-ESI-UNKNOWN | Positive | medium | View Spectrum | (55.1,0.82382382);(57.2,0.1011011);(58.2,0.15115115);(59.2,0.10910911);(66.9,0.18518519);(69.2,0.33633634);(71.3,0.52952953);(73.1,0.16016016);(73.4,0.02502503);(78.7,0.18518519);(81.1,0.28528529);(83.1,0.63063063);(85.0,0.2012012);(85.3,0.05005005);(88.2,0.78178178);(91.1,0.11811812);(97.0,0.38638639);(100.4,0.01701702);(102.1,0.12612613);(104.9,0.05905906);(107.2,0.24324324);(113.9,0.02502503);(125.1,0.05905906);(142.7,0.04204204);(143.3,0.06706707);(160.1,1.0) | |
| LC-MS/MS | LC-ESI-UNKNOWN | Positive | high | View Spectrum | (55.0,0.61861862);(58.3,1.0);(70.7,0.14314314) | |
| LC-MS/MS | LC-ESI-UNKNOWN | Positive | high | View Spectrum | (55.0,1.0);(57.2,0.13013013);(58.1,0.46346346);(66.4,0.13013013);(69.0,0.3043043);(70.2,0.13013013);(70.9,0.34734735);(72.8,0.15915916);(78.9,0.15915916);(83.0,0.18818819);(87.6,0.05805806);(88.3,0.24624625);(91.0,0.1011011);(97.2,0.05805806);(100.4,0.14514515) | |
| LC-MS/MS | LC-ESI-Q | Positive | low | View Spectrum | (75.9,0.013);(78.2,0.218);(82.9,0.023);(97.0,0.015);(98.1,0.052);(98.9,0.01);(100.2,0.042);(107.2,0.019);(111.2,0.013);(114.0,0.012);(125.0,0.141);(142.3,0.022);(143.1,1.0);(160.1,0.484) | |
| LC-MS/MS | LC-ESI-Q | Positive | medium | View Spectrum | (55.2,0.069);(57.3,0.017);(58.4,0.017);(59.1,0.02);(69.3,0.119);(70.9,0.151);(72.6,0.032);(73.1,0.077);(77.8,0.015);(80.8,0.084);(83.3,0.272);(85.2,0.183);(86.8,0.012);(88.3,0.04);(90.9,0.02);(97.3,0.563);(99.2,0.02);(100.1,0.072);(100.8,0.02);(106.8,0.36);(114.0,0.074);(125.1,0.494);(140.1,0.017);(143.1,0.516);(160.1,1.0) | |
| LC-MS/MS | LC-ESI-Q | Positive | medium | View Spectrum | (55.1,0.824);(57.2,0.101);(58.2,0.151);(59.2,0.109);(66.9,0.185);(69.2,0.336);(71.3,0.529);(73.1,0.16);(73.4,0.025);(78.7,0.185);(81.1,0.286);(83.1,0.63);(85.0,0.202);(85.3,0.05);(88.2,0.782);(91.1,0.118);(97.0,0.387);(100.4,0.017);(102.1,0.126);(104.9,0.059);(107.2,0.244);(113.9,0.025);(125.1,0.059);(142.7,0.042);(143.3,0.067);(160.1,1.0) | |
| LC-MS/MS | LC-ESI-Q | Positive | high | View Spectrum | (55.0,1.0);(57.2,0.13);(58.1,0.464);(66.4,0.13);(69.0,0.304);(70.2,0.13);(70.9,0.348);(72.8,0.159);(78.9,0.159);(83.0,0.188);(87.6,0.058);(88.3,0.246);(91.0,0.101);(97.2,0.058);(100.4,0.145) | |
| LC-MS/MS | LC-ESI-Q | Positive | high | View Spectrum | (55.0,0.619);(58.3,1.0);(70.7,0.143) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | low | View Spectrum | (58.06491,0.041);(88.07573,0.094);(160.09782,1.0);(161.10052,0.09) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | medium | View Spectrum | (53.03818,0.038);(55.01777,0.02);(55.05386,0.038);(56.04913,0.068);(57.03303,0.022);(58.065,1.0);(59.06839,0.097);(59.06893,0.048);(70.06532,0.093);(72.08049,0.097);(73.02835,0.036);(74.05962,0.01);(80.04978,0.02);(81.06998,0.022);(82.06521,0.044);(86.06004,0.02);(88.07576,0.575);(100.0758,0.042);(102.05444,0.052) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | low | View Spectrum | (88.07561,0.01281701);(160.09746,1.0);(161.10052,0.07215841) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | medium | View Spectrum | (56.04902,0.053046);(58.06507,1.0);(59.06026,0.0193289);(59.06998,0.01993758);(88.07561,0.53277171);(160.09746,0.16732931);(161.10052,0.01332625) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Horehound | Herbs and Spices | Publications | Show |
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