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enzymes (1) Show 1 protein

Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2009-03-02 15:48:45 UTC

Update Date

2023-02-21 17:17:34 UTC

HMDB ID

HMDB0011723

Secondary Accession Numbers

HMDB11723

Metabolite Identification

Common Name

2-Methylhippuric acid

Description

2-Methylhippuric acid is an acyl glycine. Acyl glycines are normally minor metabolites of fatty acids. However, the excretion of certain acyl glycines is increased in several inborn errors of metabolism. In certain cases, the measurement of these metabolites in body fluids can be used to diagnose disorders associated with mitochondrial fatty acid beta-oxidation. Acyl glycines are produced through the action of glycine N-acyltransferase (EC 2.3.1.13) which is an enzyme that catalyzes the chemical reaction: acyl-CoA + glycine <--> CoA + N-acylglycine. 2-Methylhippuric acid is a metabolite of xylene which is an aromatic hydrocarbon widely used as a solvant. Its level can be measured in the urine of workers exposed to xylene (PMID:8689499 ). 2-Methylhippuric acid is an endogenous phenolic acid metabolite detected after the consumption of whole grain.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652306131923422D          

 14 14  0  0  0  0            999 V2000
   -1.6292   -0.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3436   -0.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0582   -0.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0582   -1.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3438   -1.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6292   -1.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9148   -0.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9148    0.7349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2003   -0.5025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5141   -0.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2286   -0.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2286   -1.3275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9430   -0.0900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3437    0.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  1  0  0  0  0
 11 12  2  0  0  0  0
  7  8  2  0  0  0  0
  2 14  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0011723

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(C=CC=C1)C(=O)NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H11NO3/c1-7-4-2-3-5-8(7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13)

> <INCHI_KEY>
YOEBAVRJHRCKRE-UHFFFAOYSA-N

> <FORMULA>
C10H11NO3

> <MOLECULAR_WEIGHT>
193.1992

> <EXACT_MASS>
193.073893223

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
19.48209860434933

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2-methylphenyl)formamido]acetic acid

> <ALOGPS_LOGP>
0.66

> <JCHEM_LOGP>
1.0389668736666666

> <ALOGPS_LOGS>
-2.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.411116272696738

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.755811499264336

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1860869781604948

> <JCHEM_POLAR_SURFACE_AREA>
66.39999999999999

> <JCHEM_REFRACTIVITY>
51.15890000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl hippurate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 13-JUN-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUN-19         0                                  
HETATM    1  C   UNK     0      -3.041  -0.938   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.375  -0.168   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.709  -0.938   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.709  -2.478   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.375  -3.248   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.041  -2.478   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.708  -0.168   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.708   1.372   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0      -0.374  -0.938   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       0.960  -0.168   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.293  -0.938   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.293  -2.478   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       3.627  -0.168   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -4.375   1.372   0.000  0.00  0.00           C+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3   14                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    1    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10   11    9                                                       
CONECT   11   10   13   12                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    2                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-(O-Toluoyl)glycine	ChEBI
O-Toluric acid	ChEBI
O-Tolate	Generator
O-Tolic acid	Generator
2-Methylhippate	Generator
2-Methylhippic acid	Generator
N-(2-Methylbenzoyl)-glycine	HMDB
N-(2-Methylbenzoyl)glycine	HMDB
N-(Methylbenzoyl)-glycine	HMDB
N-(Methylbenzoyl)glycine	HMDB
N-(O-Toluoyl)-glycine	HMDB
O-Methylhippuric acid	HMDB
Ortho-methylhippuric acid	HMDB
O-Methylhippate	HMDB
O-Methylhippic acid	HMDB
2-Methylhippuric acid	ChEBI

Chemical Formula

C₁₀H₁₁NO₃

Average Molecular Weight

193.1992

Monoisotopic Molecular Weight

193.073893223

IUPAC Name

2-[(2-methylphenyl)formamido]acetic acid

Traditional Name

methyl hippurate

CAS Registry Number

42013-20-7

SMILES

CC1=C(C=CC=C1)C(=O)NCC(O)=O

InChI Identifier

InChI=1S/C10H11NO3/c1-7-4-2-3-5-8(7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13)

InChI Key

YOEBAVRJHRCKRE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hippuric acids. Hippuric acids are compounds containing hippuric acid, which consists of a of a benzoyl group linked to the N-terminal of a glycine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Hippuric acids

Alternative Parents

Substituents

Hippuric acid
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
O-toluamide
Toluamide
Benzoyl
Toluene
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic oxide
Organic nitrogen compound
Organopnictogen compound
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

N-acylglycine (CHEBI:68455 )

Ontology

Physiological effect

Health effect

Digestive system disorder

Hepatobiliary disorder

Hepatic disorder

Liver damage (PMID: 31434538)

Nervous system disorder

Nerve damage (PMID: 31434538)

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0011723)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0011723)

Source

Endogenous

Endogenous (HMDB: HMDB0011723)

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Milk and milk product

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)

Process

Not Available

Role

Biological role

Waste product (PMID: 35448883)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M-H]-	Baker	153.652	30932474
[M-H]-	Not Available	153.652	http://allccs.zhulab.cn/database/detail?ID=AllCCS00001916

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.6 g/L	ALOGPS
logP	0.66	ALOGPS
logP	1.04	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	3.76	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.4 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	51.16 m³·mol⁻¹	ChemAxon
Polarizability	19.48 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	143.035	31661259
DarkChem	[M-H]-	137.483	31661259
DeepCCS	[M+H]+	140.545	30932474
DeepCCS	[M-H]-	137.153	30932474
DeepCCS	[M-2H]-	174.211	30932474
DeepCCS	[M+Na]+	149.749	30932474
AllCCS	[M+H]+	141.8	32859911
AllCCS	[M+H-H2O]+	137.7	32859911
AllCCS	[M+NH4]+	145.6	32859911
AllCCS	[M+Na]+	146.7	32859911
AllCCS	[M-H]-	141.9	32859911
AllCCS	[M+Na-2H]-	142.5	32859911
AllCCS	[M+HCOO]-	143.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Methylhippuric acid	CC1=C(C=CC=C1)C(=O)NCC(O)=O	2851.2	Standard polar	33892256
2-Methylhippuric acid	CC1=C(C=CC=C1)C(=O)NCC(O)=O	1678.4	Standard non polar	33892256
2-Methylhippuric acid	CC1=C(C=CC=C1)C(=O)NCC(O)=O	1863.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Methylhippuric acid,1TMS,isomer #1	CC1=CC=CC=C1C(=O)NCC(=O)O[Si](C)(C)C	1885.5	Semi standard non polar	33892256
2-Methylhippuric acid,1TMS,isomer #2	CC1=CC=CC=C1C(=O)N(CC(=O)O)[Si](C)(C)C	1866.1	Semi standard non polar	33892256
2-Methylhippuric acid,2TMS,isomer #1	CC1=CC=CC=C1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	1864.2	Semi standard non polar	33892256
2-Methylhippuric acid,2TMS,isomer #1	CC1=CC=CC=C1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	1869.6	Standard non polar	33892256
2-Methylhippuric acid,2TMS,isomer #1	CC1=CC=CC=C1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2123.1	Standard polar	33892256
2-Methylhippuric acid,1TBDMS,isomer #1	CC1=CC=CC=C1C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	2128.3	Semi standard non polar	33892256
2-Methylhippuric acid,1TBDMS,isomer #2	CC1=CC=CC=C1C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	2104.2	Semi standard non polar	33892256
2-Methylhippuric acid,2TBDMS,isomer #1	CC1=CC=CC=C1C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2349.2	Semi standard non polar	33892256
2-Methylhippuric acid,2TBDMS,isomer #1	CC1=CC=CC=C1C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2262.4	Standard non polar	33892256
2-Methylhippuric acid,2TBDMS,isomer #1	CC1=CC=CC=C1C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2392.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 2-Methylhippuric acid EI-B (Non-derivatized)	splash10-014l-8900000000-f3facdb25edf52b32bf5	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Methylhippuric acid EI-B (Non-derivatized)	splash10-014i-1921000000-99d8518c7ed8a7303750	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Methylhippuric acid EI-B (Non-derivatized)	splash10-014i-2930000000-17087fd513ab1a3e48c8	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Methylhippuric acid GC-EI-TOF (Non-derivatized)	splash10-014i-1911000000-d30157f1d23d841dd7fa	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Methylhippuric acid GC-EI-TOF (Non-derivatized)	splash10-014i-3920000000-ffcf68f9d13b6ffa54c5	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Methylhippuric acid EI-B (Non-derivatized)	splash10-014l-8900000000-f3facdb25edf52b32bf5	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Methylhippuric acid EI-B (Non-derivatized)	splash10-014i-1921000000-99d8518c7ed8a7303750	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Methylhippuric acid EI-B (Non-derivatized)	splash10-014i-2930000000-17087fd513ab1a3e48c8	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Methylhippuric acid GC-EI-TOF (Non-derivatized)	splash10-014i-1911000000-d30157f1d23d841dd7fa	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Methylhippuric acid GC-EI-TOF (Non-derivatized)	splash10-014i-3920000000-ffcf68f9d13b6ffa54c5	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methylhippuric acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-7900000000-a0e6f767778cd1dac471	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methylhippuric acid GC-MS (1 TMS) - 70eV, Positive	splash10-00di-9210000000-a706f78bdfa3ab6b4a0a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methylhippuric acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Methylhippuric acid 40V, Negative-QTOF	splash10-0006-9200000000-964fdc6a530e3ced5e34	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Methylhippuric acid 40V, Positive-QTOF	splash10-0006-9000000000-8b17a665175fbcba831b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Methylhippuric acid 10V, Positive-QTOF	splash10-014i-0900000000-a9778b196de1304f3433	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Methylhippuric acid 20V, Positive-QTOF	splash10-014l-6900000000-8af38895fa1d5760b92d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Methylhippuric acid 10V, Negative-QTOF	splash10-0006-3900000000-a82d0267df099b7dfc4c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Methylhippuric acid 20V, Negative-QTOF	splash10-0006-9200000000-1894a3131f12f0bc0630	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylhippuric acid 10V, Positive-QTOF	splash10-0006-2900000000-3a52e728af0927d90d61	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylhippuric acid 20V, Positive-QTOF	splash10-0101-4900000000-be3581a92b3d98f72498	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylhippuric acid 40V, Positive-QTOF	splash10-00b9-9200000000-ef2cb39cf678d6892d49	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylhippuric acid 10V, Negative-QTOF	splash10-0006-0900000000-848582a82498a747b60c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylhippuric acid 20V, Negative-QTOF	splash10-0006-2900000000-d8c8ac579c87ff465eb9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylhippuric acid 40V, Negative-QTOF	splash10-00r6-9300000000-8f7a8b2f5617b2cda457	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylhippuric acid 10V, Negative-QTOF	splash10-0007-4900000000-ecfbd0d43eb964c79359	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylhippuric acid 20V, Negative-QTOF	splash10-0006-9000000000-4946aff46366d89e59f0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylhippuric acid 40V, Negative-QTOF	splash10-0006-9000000000-5671d4c535a6553aaf0d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylhippuric acid 10V, Positive-QTOF	splash10-014l-4900000000-71d856c475306586b490	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylhippuric acid 20V, Positive-QTOF	splash10-00kf-9700000000-e5cff62d21a3a704ee9c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylhippuric acid 40V, Positive-QTOF	splash10-0006-9000000000-a1e2bcbd969ecf85e4e5	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Experimental 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, experimental)	2021-10-10	Wishart Lab	View Spectrum
Experimental 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, experimental)	2021-10-10	Wishart Lab	View Spectrum
Experimental 2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 500 MHz, H₂O, experimental)	2012-12-05	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Detected and Quantified	7.0 +/- 1.5 umol/mmol creatinine	Adult (>18 years old)	Male	Normal	1912696	details
Urine	Detected and Quantified	12.0 +/- 1.5 umol/mmol creatinine	Adult (>18 years old)	Female	Normal	1912696	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB028406

KNApSAcK ID

Not Available

Chemspider ID

82742

KEGG Compound ID

C01586

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Methylhippuric acid

METLIN ID

Not Available

PubChem Compound

91637

PDB ID

Not Available

ChEBI ID

68455

Food Biomarker Ontology

Not Available

VMH ID

CE2934

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Sakai T: [Studies on the evaluation of exposure to industrial chemicals]. Sangyo Eiseigaku Zasshi. 1996 May;38(3):119-37. [PubMed:8689499 ]
Koistinen VM (2019). Effects of Food Processing and Gut Microbial Metabolism on Whole Grain Phytochemicals: A Metabolomics Approach. In Publications of the University of Eastern Finland. Dissertations in Health Sciences., no 510 (pp. 26-58). University of Eastern Finland. [ISBN:978-952-61-3088-0 ]

Enzymes

Enzyme Details

1. Glycine N-acyltransferase

General function:: Involved in glycine N-acyltransferase activity
Specific function:: Mitochondrial acyltransferase which transfers an acyl group to the N-terminus of glycine and glutamine, although much less efficiently. Can conjugate numerous substrates to form a variety of N-acylglycines, with a preference for benzoyl-CoA over phenylacetyl-CoA as acyl donors. Thereby detoxify xenobiotics, such as benzoic acid or salicylic acid, and endogenous organic acids, such as isovaleric acid.
Gene Name:: GLYAT
Uniprot ID:: Q6IB77
Molecular weight:: 18506.33

Showing metabocard for 2-Methylhippuric acid (HMDB0011723)

MOL for HMDB0011723 (2-Methylhippuric acid)

3D MOL for HMDB0011723 (2-Methylhippuric acid)

3D SDF for HMDB0011723 (2-Methylhippuric acid)

3D-SDF for HMDB0011723 (2-Methylhippuric acid)

PDB for HMDB0011723 (2-Methylhippuric acid)

3D PDB for HMDB0011723 (2-Methylhippuric acid)

SMILES for HMDB0011723 (2-Methylhippuric acid)

INCHI for HMDB0011723 (2-Methylhippuric acid)

Structure for HMDB0011723 (2-Methylhippuric acid)

3D Structure for HMDB0011723 (2-Methylhippuric acid)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra

Enzymes