2-isopropylmalic acid
precursor
Showing entry for 2-isopropylmalic acid
Identification
- PhytoHub ID
- PHUB001957
- Name
- 2-isopropylmalic acid
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 176.168
- Monoisotopic Mass
- 176.068473486
- Chemical Formula
- C7H12O5
- IUPAC Name
- 2-hydroxy-2-(propan-2-yl)butanedioic acid
- InChI Key
- BITYXLXUCSKTJS-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)
- SMILES
CC(C)C(O)(CC(O)=O)C(O)=O
- Structure
Structure for 2-isopropylmalic acid
Calculated Properties
- Solubility (ALOGPS)
- 1.81e+02 g/l
- LogS (ALOGPS)
- 0.01
- LogP (ALOGPS)
- -0.29
- Hydrogen Acceptors
- 5
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 4
- Polar Surface Area
- 94.83000000000001
- Refractivity
- 38.58409999999999
- Polarizability
- 16.375472786453557
- Formal Charge
- 0
- Physiological Charge
- -2
- pKa (strongest basic)
- -4.140578200901909
- pKa (strongest acidic)
- 3.629835264652625
- Number of Rings
- 0
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Food Phytochemical
- Family
- Miscellaneous phytochemicals
- Class
- Not Available
- Sub-class
- Not Available
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| LC-MS/MS | LC-ESI-QTOF | Negative | medium | View Spectrum | (115.036,1.0);(157.048,0.5);(157.696,0.429) | |
| LC-MS/MS | LC-ESI-UNKNOWN | Negative | high | View Spectrum | (57.1,0.03103103);(59.0,0.41541542);(69.1,0.08608609);(83.2,0.02702703);(85.3,1.0);(112.9,0.01701702);(114.9,0.03803804) | |
| LC-MS/MS | LC-ESI-UNKNOWN | Negative | high | View Spectrum | (57.1,0.00700701);(59.0,0.19219219);(69.2,0.04104104);(71.1,0.06006006);(79.3,0.004004);(83.4,0.00800801);(85.2,1.0);(87.1,0.02002002);(113.1,0.1031031);(114.9,0.20520521);(130.7,0.004004) | |
| LC-MS/MS | LC-ESI-UNKNOWN | Negative | medium | View Spectrum | (58.0,0.001001);(59.0,0.01101101);(68.9,0.00500501);(70.9,0.01001001);(85.1,0.2972973);(86.9,0.001001);(93.1,0.002002);(97.2,0.001001);(112.3,0.001001);(113.0,0.35135135);(115.1,1.0);(124.3,0.001001);(128.8,0.05005005);(131.0,0.0950951);(133.2,0.001001);(141.8,0.001001);(155.2,0.001001);(157.2,0.1011011);(175.0,0.5015015) | |
| LC-MS/MS | LC-ESI-UNKNOWN | Negative | medium | View Spectrum | (57.0,0.001001);(59.0,0.07607608);(69.0,0.03403403);(70.9,0.08508509);(78.9,0.001001);(84.5,0.002002);(85.3,0.74274274);(87.2,0.00700701);(93.1,0.001001);(113.1,0.37337337);(115.1,1.0);(128.9,0.00800801);(130.9,0.04704705);(157.0,0.01201201);(175.3,0.01001001) | |
| LC-MS/MS | LC-ESI-QTOF | Negative | low | View Spectrum | (85.06557,0.3043043);(86.97757,0.06406406);(112.68406,0.06006006);(113.05836,0.12412412);(115.03756,0.60760761);(115.04411,0.27227227);(132.07671,0.07107107);(157.05313,0.05605606);(157.06607,0.06006006);(175.0612,1.0) | |
| LC-MS/MS | LC-ESI-QTOF | Negative | high | View Spectrum | (85.0663,0.43143143);(113.0605,0.3953954);(115.0399,1.0);(131.0718,0.08608609);(157.051,0.0960961);(175.0607,0.90690691) | |
| LC-MS/MS | LC-ESI-Q | Negative | medium | View Spectrum | (59.0,0.011);(70.9,0.01);(85.1,0.297);(113.0,0.351);(115.1,1.0);(128.8,0.05);(131.0,0.095);(157.2,0.101);(175.0,0.502) | |
| LC-MS/MS | LC-ESI-Q | Negative | medium | View Spectrum | (59.0,0.076);(69.0,0.034);(70.9,0.085);(85.3,0.742);(113.1,0.374);(115.1,1.0);(130.9,0.047);(157.0,0.012);(175.3,0.01) | |
| LC-MS/MS | LC-ESI-Q | Negative | high | View Spectrum | (59.0,0.193);(69.2,0.041);(71.1,0.06);(85.2,1.0);(87.1,0.02);(113.1,0.103);(114.9,0.205) | |
| LC-MS/MS | LC-ESI-Q | Negative | high | View Spectrum | (57.1,0.031);(59.0,0.416);(69.1,0.086);(83.2,0.027);(85.3,1.0);(112.9,0.017);(114.9,0.038) | |
| LC-MS/MS | LC-ESI-QTOF | Negative | high | View Spectrum | (85.066,0.431);(113.06,0.396);(115.04,1.0);(131.072,0.087);(157.051,0.096);(175.061,0.907) | |
| LC-MS/MS | LC-ESI-QTOF | Negative | low | View Spectrum | (85.066,0.304);(86.978,0.064);(112.684,0.06);(113.058,0.124);(115.038,0.608);(115.044,0.272);(132.077,0.071);(157.053,0.057);(157.066,0.06);(175.061,1.0) | |
| LC-MS/MS | ESI- LC-Q-TOF/MS | Negative | low | View Spectrum | (85.0663,0.43);(113.0605,0.395);(115.0399,0.999);(131.0718,0.086);(157.051,0.095);(175.0607,0.906) |
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