metabolite

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
Similar Structures

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 PhytochemicalFamilyClassSub-class
Garlic sulphur-containing compoundsMiscellaneous phytochemicalsNot AvailableNot AvailableShow 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 Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01p9-1900000000-ec74dfc95020a13b49d22019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03dl-5900000000-67aee24ddd3eaabb9a7a2019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05nf-9000000000-10ec71e6a2ddf0ee5db72019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-8f12cd18d9dedb94abcf2019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-3900000000-007985af2960ef15b6192019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05ai-9100000000-acbb743024e7f3dcb34e2019-02-23View Spectrum

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 PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Garlic sulphur-containing compounds Hexahydro-hippuric acidhumanurineNot AvailableNot AvailableNot AvailableNot AvailableC9H15NO3185.105193347 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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