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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (4) Show 4 proteins XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2023-02-21 17:15:15 UTC

HMDB ID

HMDB0000859

Secondary Accession Numbers

HMDB00859

Metabolite Identification

Common Name

Methyl hippurate

Description

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. Methylhippuric acid is a metabolite of xylene which is an aromatic hydrocarbon widely used as a solvant. The amount of methylhippuric acid can be measured in urine of workers exposed to xylene (PMID 8689499 ).

Structure

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


  Mrv1652305271900212D          

 14 14  0  0  0  0            999 V2000
   24.7805  -16.1483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4950  -17.3858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6369  -18.2108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0660  -18.2108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0660  -17.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4950  -15.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7805  -16.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3514  -18.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3514  -19.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6369  -19.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0660  -19.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6369  -20.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0660  -20.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3514  -21.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0000859

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)CNC(=O)C1=CC=CC=C1

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

> <INCHI_KEY>
XTKVNQKOTKPCKM-UHFFFAOYSA-N

> <FORMULA>
C10H11NO3

> <MOLECULAR_WEIGHT>
193.1992

> <EXACT_MASS>
193.073893223

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
19.66571822389457

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-(phenylformamido)acetate

> <ALOGPS_LOGP>
0.96

> <JCHEM_LOGP>
0.6714395403333333

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.934330272613664

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3086239874329317

> <JCHEM_POLAR_SURFACE_AREA>
55.400000000000006

> <JCHEM_REFRACTIVITY>
50.88680000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (phenylformamido)acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  O   UNK     0      46.257 -30.143   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      47.591 -32.453   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      42.256 -33.993   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      44.923 -33.993   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      44.923 -32.453   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      47.591 -29.373   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      46.257 -31.683   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      43.589 -34.764   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      43.589 -36.304   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      42.256 -37.074   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      44.923 -37.074   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      42.256 -38.614   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      44.923 -38.614   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      43.589 -39.384   0.000  0.00  0.00           C+0
CONECT    1    6    7                                                       
CONECT    2    7                                                            
CONECT    3    8                                                            
CONECT    4    5    8                                                       
CONECT    5    4    7                                                       
CONECT    6    1                                                            
CONECT    7    1    2    5                                                  
CONECT    8    3    4    9                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   14                                                       
CONECT   14   12   13                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Hippurate methyl ester	ChEBI
Hippuric acid methyl ester	ChEBI
N-Benzoyl-glycine methyl ester	ChEBI
N-Benzoylglycine methyl ester	ChEBI
Hippate methyl ester	Generator
Hippic acid methyl ester	Generator
Methyl hippuric acid	Generator
Methylhippate	HMDB
Methylhippic acid	HMDB
Methyl (benzoylamino)acetate	HMDB
Methyl benzoylaminoacetate	HMDB
Methyl benzoylglycinate	HMDB
Methyl N-benzoylglycinate	HMDB
Methyl hippurate	HMDB

Chemical Formula

C₁₀H₁₁NO₃

Average Molecular Weight

193.1992

Monoisotopic Molecular Weight

193.073893223

IUPAC Name

methyl 2-(phenylformamido)acetate

Traditional Name

methyl (phenylformamido)acetate

CAS Registry Number

1205-08-9

SMILES

COC(=O)CNC(=O)C1=CC=CC=C1

InChI Identifier

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

InChI Key

XTKVNQKOTKPCKM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids and derivatives

Alternative Parents

Substituents

Alpha-amino acid ester
N-acyl-alpha amino acid or derivatives
Monocyclic benzene moiety
Benzenoid
Methyl ester
Carboxylic acid ester
Carboximidic acid
Carboximidic acid derivative
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

glycine derivative (CHEBI:70869 )
methyl ester (CHEBI:70869 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Cell membrane (HMDB: HMDB0000859)
Membrane (HMDB: HMDB0000859)

Source

Endogenous

Endogenous (HMDB: HMDB0000859)

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)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	17 mg/mL	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.82 g/L	ALOGPS
logP	0.96	ALOGPS
logP	0.67	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	14.93	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.4 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	50.89 m³·mol⁻¹	ChemAxon
Polarizability	19.67 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]+	144.961	31661259
DarkChem	[M-H]-	141.299	31661259
AllCCS	[M+H]+	142.202	32859911
AllCCS	[M-H]-	143.44	32859911
DeepCCS	[M+H]+	140.349	30932474
DeepCCS	[M-H]-	137.854	30932474
DeepCCS	[M-2H]-	173.303	30932474
DeepCCS	[M+Na]+	148.746	30932474
AllCCS	[M+H]+	142.2	32859911
AllCCS	[M+H-H2O]+	138.1	32859911
AllCCS	[M+NH4]+	146.0	32859911
AllCCS	[M+Na]+	147.1	32859911
AllCCS	[M-H]-	143.4	32859911
AllCCS	[M+Na-2H]-	144.2	32859911
AllCCS	[M+HCOO]-	145.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methyl hippurate	COC(=O)CNC(=O)C1=CC=CC=C1	2464.0	Standard polar	33892256
Methyl hippurate	COC(=O)CNC(=O)C1=CC=CC=C1	1547.8	Standard non polar	33892256
Methyl hippurate	COC(=O)CNC(=O)C1=CC=CC=C1	1744.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Methyl hippurate,1TMS,isomer #1	COC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C	1699.3	Semi standard non polar	33892256
Methyl hippurate,1TMS,isomer #1	COC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C	1720.5	Standard non polar	33892256
Methyl hippurate,1TMS,isomer #1	COC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C	2237.1	Standard polar	33892256
Methyl hippurate,1TBDMS,isomer #1	COC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	1929.0	Semi standard non polar	33892256
Methyl hippurate,1TBDMS,isomer #1	COC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	1935.4	Standard non polar	33892256
Methyl hippurate,1TBDMS,isomer #1	COC(=O)CN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	2363.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl hippurate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-0900000000-495f7967288f3bab6319	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl hippurate 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 - Methyl hippurate 20V, Negative-QTOF	splash10-014i-0900000000-0e07edbacaf6ec332bcf	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methyl hippurate 10V, Negative-QTOF	splash10-03xr-0900000000-5ea337b26aefe7d99263	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methyl hippurate Quattro_QQQ 10V, Positive-QTOF (Annotated)	splash10-0a4i-0900000000-e67faa45b3c1bdbbf33a	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methyl hippurate Quattro_QQQ 25V, Positive-QTOF (Annotated)	splash10-0a6r-6900000000-493c458dac8fe21c8593	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methyl hippurate Quattro_QQQ 40V, Positive-QTOF (Annotated)	splash10-0ar0-9710000000-7e497b3b437d120014ad	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methyl hippurate LC-ESI-qTof , Positive-QTOF	splash10-0a4i-0902100000-a35144e3d3f28f6cdedf	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methyl hippurate , positive-QTOF	splash10-0a4i-0902100000-a35144e3d3f28f6cdedf	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methyl hippurate 30V, Positive-QTOF	splash10-004i-9200000000-8e560b4138252b1b7034	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methyl hippurate 10V, Positive-QTOF	splash10-0a6r-4900000000-ea4bbe340263c88307d2	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methyl hippurate 10V, Positive-QTOF	splash10-0a4i-0900000000-9ef2ec7fd4e7489a7095	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methyl hippurate 20V, Positive-QTOF	splash10-0a4i-3900000000-8f0b80e955cf5a16443b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methyl hippurate 0V, Positive-QTOF	splash10-0a4l-0900000000-a211a9c162c4ea003d8c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methyl hippurate 30V, Positive-QTOF	splash10-004i-9200000000-7a892a4f5c40dc1684c7	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methyl hippurate 0V, Positive-QTOF	splash10-0a4l-0900000000-b6759e156faed1af594b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methyl hippurate 10V, Positive-QTOF	splash10-0a4i-3900000000-ab63c11d1d6878a59551	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methyl hippurate 40V, Positive-QTOF	splash10-004i-9000000000-8665a5f35cccfcf4234a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methyl hippurate 30V, Positive-QTOF	splash10-004i-9300000000-6d66150db10972f0e246	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl hippurate 10V, Negative-QTOF	splash10-0006-0900000000-2c603427f2601fe093b2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl hippurate 20V, Negative-QTOF	splash10-006x-2900000000-c08b0b736ae0a886138e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl hippurate 40V, Negative-QTOF	splash10-056u-9100000000-e9e3c2489aa41abc4b04	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl hippurate 10V, Negative-QTOF	splash10-03di-1900000000-613f60966a740673aa73	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl hippurate 20V, Negative-QTOF	splash10-004i-9200000000-4c1da2556764d8da36cc	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl hippurate 40V, Negative-QTOF	splash10-004i-9000000000-e8a8d127dd05bf7e49d3	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl hippurate 10V, Positive-QTOF	splash10-052f-0900000000-c8ba3b5500a049639447	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl hippurate 20V, Positive-QTOF	splash10-0a4i-2900000000-2f5f2219f261b10131ef	2017-09-01	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Experimental 1D NMR	¹H NMR Spectrum (1D, 600 MHz, Methanol, experimental)	2021-10-10	Wishart Lab	View Spectrum
Experimental 1D NMR	¹H NMR Spectrum (1D, 600 MHz, Methanol, experimental)	2021-10-10	Wishart Lab	View Spectrum
Experimental 2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, CD₃OD, 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

Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

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

FDB022285

KNApSAcK ID

Not Available

Chemspider ID

13907

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

5822

PubChem Compound

14566

PDB ID

Not Available

ChEBI ID

70869

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Rinderknecht, Heinrich; Niemann, Carl. Esterification of acylated a-amino acids. Journal of the American Chemical Society (1948), 70 2605-6.

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 ]
Mizunuma K, Kawai T, Yasugi T, Horiguchi S, Iwami O, Ikeda M: In vitro hydrolysis of methyl acetate, a limitation in application of head-space gas-chromatography in biological monitoring of exposure. Toxicol Lett. 1992 Sep;62(2-3):247-53. [PubMed:1412510 ]
Ernstgard L, Sjogren B, Warholm M, Johanson G: Sex differences in the toxicokinetics of inhaled solvent vaporsin humans 1. m-Xylene. Toxicol Appl Pharmacol. 2003 Dec 1;193(2):147-57. [PubMed:14644617 ]
Yokoyama K, Araki S, Murata K, Nishikitani M, Nakaaki K, Yokota J, Ito A, Sakata E: Postural sway frequency analysis in workers exposed to n-hexane, xylene, and toluene: assessment of subclinical cerebellar dysfunction. Environ Res. 1997;74(2):110-5. [PubMed:9339223 ]
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(). Organic solvents in the working environment and exposure levels of workers in small-sized enterprises. Fukabori, S., Nakaaki, K., Hanaoka, Tomoyuki. Div. Work Environ. Occup. Dis., Inst. Sci. Labour, Kawasaki, Japan. Rodo Kagaku (1993), 69(5), 173-92. CODEN: ROKAAV ISSN: 0035-7774. Journal written in Japanese. CAN 119:42973 AN 1993:442973. .

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

Enzyme Details

2. Glycine N-acyltransferase-like protein 1

General function:: Involved in glycine N-acyltransferase activity
Specific function:: Acyltransferase which transfers an acyl group to the N-terminus of glutamine. Can use phenylacetyl-CoA as an acyl donor.
Gene Name:: GLYATL1
Uniprot ID:: Q969I3
Molecular weight:: 35100.895

Enzyme Details

3. Glycine N-acyltransferase-like protein 2

General function:: Involved in glycine N-acyltransferase activity
Specific function:: Mitochondrial acyltransferase which transfers the acyl group to the N-terminus of glycine. Conjugates numerous substrates, such as arachidonoyl-CoA and saturated medium and long-chain acyl-CoAs ranging from chain-length C8:0-CoA to C18:0-CoA, to form a variety of N-acylglycines. Shows a preference for monounsaturated fatty acid oleoyl-CoA (C18:1-CoA) as an acyl donor. Does not exhibit any activity toward C22:6-CoA and chenodeoxycholoyl-CoA, nor toward serine or alanine.
Gene Name:: GLYATL2
Uniprot ID:: Q8WU03
Molecular weight:: 34277.055

Enzyme Details

4. Glycine N-acyltransferase-like protein 3

General function:: Involved in glycine N-acyltransferase activity
Specific function:: Acyltransferase which transfers the acyl group to the N- terminus of glycine
Gene Name:: GLYATL3
Uniprot ID:: Q5SZD4
Molecular weight:: 32703.3

Showing metabocard for Methyl hippurate (HMDB0000859)

MOL for HMDB0000859 (Methyl hippurate)

3D MOL for HMDB0000859 (Methyl hippurate)

3D SDF for HMDB0000859 (Methyl hippurate)

3D-SDF for HMDB0000859 (Methyl hippurate)

PDB for HMDB0000859 (Methyl hippurate)

3D PDB for HMDB0000859 (Methyl hippurate)

SMILES for HMDB0000859 (Methyl hippurate)

INCHI for HMDB0000859 (Methyl hippurate)

Structure for HMDB0000859 (Methyl hippurate)

3D Structure for HMDB0000859 (Methyl hippurate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra

Enzymes