Hexahydro-hippuric acid
Showing entry for Hexahydro-hippuric acid
Identification
- PhytoHub ID
- PHUB001853
- Name
- Hexahydro-hippuric acid
- Systematic Name
- Not Available
- Synonyms
- 2-(cyclohexanecarbonylamino)acetic acid
- Cyclohexanoylglycine
- Hexahydrohippurate
- CAS Number
- 32377-88-1
- Average Mass
- 185.223
- Monoisotopic Mass
- 185.105193347
- Chemical Formula
- C9H15NO3
- IUPAC Name
- 2-(cyclohexylformamido)acetic acid
- InChI Key
- ROXXNENGCGLRSW-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C9H15NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h7H,1-6H2,(H,10,13)(H,11,12)
- SMILES
OC(=O)CNC(=O)C1CCCCC1
- Structure
Structure for Hexahydro-hippuric acid
Calculated Properties
- Solubility (ALOGPS)
- 3.33e+00 g/l
- LogS (ALOGPS)
- -1.75
- LogP (ALOGPS)
- 1.23
- Hydrogen Acceptors
- 3
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 3
- Polar Surface Area
- 66.4
- Refractivity
- 46.6494
- Polarizability
- 19.406309138172524
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -1.2435527596771674
- pKa (strongest acidic)
- 4.138594211772858
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
Taxonomy as Metabolite
- Family
- Miscellaneous phytochemical metabolites
- Class
- Miscellaneous phytochemical metabolites
- Sub-class
- Not Available
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Garlic sulphur-containing compounds | Miscellaneous phytochemicals | Not Available | Not Available | Show Food Phytochemical |
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
- N-acyl-alpha amino acids
- Alternative Parent Names
- ["Carbonyl compounds", "Carboxylic acids", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Organonitrogen compounds", "Organopnictogen compounds", "Secondary carboxylic acid amides"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Aliphatic homomonocyclic compound", "Carbonyl group", "Carboxamide group", "Carboxylic acid", "Hydrocarbon derivative", "Monocarboxylic acid or derivatives", "N-acyl-alpha-amino acid", "Organic nitrogen compound", "Organic oxide", "Organic oxygen compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Secondary carboxylic acid amide"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (59.01275576,4.485710955);(83.08552677,4.485497046);(111.0804414,22.50301678);(140.1069905,9.578758397);(168.1019051,10.15514742);(186.1124698,34.89501825) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (41.03857658,1.121195763);(55.05422664,1.721862874);(58.02874017,3.028036494);(59.01275576,7.440869944);(76.03930485,3.573851911);(83.08552677,8.083830397);(85.10117684,1.799291177);(93.06987671,2.591516017);(111.0804414,24.09127055);(140.1069905,13.09928253);(142.1226406,1.705101728);(168.1019051,5.864804351);(186.1124698,6.388663726) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (28.01817548,1.443724316);(39.02292652,4.795861189);(41.00219107,1.709692858);(41.03857658,8.78534264);(43.01784114,1.187529629);(43.05422664,6.412993501);(53.03857658,4.788088317);(55.05422664,7.686134253);(57.06987671,3.330678467);(59.01275576,2.162322807);(67.05422664,1.657522349);(69.0334912,2.90596809);(69.06987671,5.76939212);(71.04914126,1.821059262);(76.03930485,1.653139144);(81.06987671,1.817811343);(83.04914126,1.79583218);(83.08552677,10.20585646);(85.10117684,1.683320234);(93.06987671,2.153641014);(95.08552677,1.875134611);(111.0804414,5.035653462) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (74.02475195,1.970702482);(83.08662393,2.175311218);(138.0924376,1.396043321);(140.1080876,12.83092083);(166.0873522,10.48439016);(184.0979169,64.15217556) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (56.01418726,3.439480784);(74.02475195,5.946048779);(83.08662393,11.88849998);(100.0040165,4.701759294);(140.1080876,13.99044895);(166.0873522,6.19813173);(184.0979169,33.94437621) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (28.01927264,1.588882353);(29.00328823,1.215334899);(41.00328823,0.9014960236);(41.9985372,5.904421887);(44.99820285,2.680241102);(56.01418726,13.15327442);(59.01385292,1.53349838);(61.02950298,1.367909384);(72.00910188,1.796597731);(74.02475195,19.87682988);(79.0553238,1.334909304);(81.07097387,3.074873897);(83.08662393,18.08852466);(100.0040165,3.781838077);(102.0196666,1.154896346);(109.0658885,3.288667906) |
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
No food source information available of its precursor(s)
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
| Food Phytochemical | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Garlic sulphur-containing compounds | Hexahydro-hippuric acid | human | urine | Not Available | Not Available | Not Available | Not Available | C9H15NO3 | 185.105193347 | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|