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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:54:16 UTC

Update Date

2021-09-26 23:05:40 UTC

HMDB ID

HMDB0252814

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Glutamyl pyruvate

Description

Glutamyl pyruvate belongs to the class of organic compounds known as glutamic acid and derivatives. Glutamic acid and derivatives are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review a significant number of articles have been published on Glutamyl pyruvate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Glutamyl pyruvate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Glutamyl pyruvate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1652309112112542D          

 15 14  0  0  0  0            999 V2000
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    3.3809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252814

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)C(=O)OC(=O)C(N)CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H11NO6/c1-4(10)7(13)15-8(14)5(9)2-3-6(11)12/h5H,2-3,9H2,1H3,(H,11,12)

> <INCHI_KEY>
ZGASRUHPFWFDDT-UHFFFAOYSA-N

> <FORMULA>
C8H11NO6

> <MOLECULAR_WEIGHT>
217.177

> <EXACT_MASS>
217.058637078

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
19.824041357810845

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-amino-5-oxo-5-[(2-oxopropanoyl)oxy]pentanoic acid

> <ALOGPS_LOGP>
-2.42

> <JCHEM_LOGP>
-2.75756690846743

> <ALOGPS_LOGS>
-1.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.644368533664622

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5492152642868775

> <JCHEM_PKA_STRONGEST_BASIC>
7.192245608487303

> <JCHEM_POLAR_SURFACE_AREA>
123.76

> <JCHEM_REFRACTIVITY>
46.072

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.37e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-amino-5-oxo-5-[(2-oxopropanoyl)oxy]pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       4.263   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.596   6.311   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       6.930   2.461   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       8.264   4.771   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       9.597   2.461   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      16.266   4.771   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      14.932   2.461   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0      10.931   6.311   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    9                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Glutamyl pyruvic acid	Generator
4-Amino-5-oxo-5-[(2-oxopropanoyl)oxy]pentanoate	HMDB

Chemical Formula

C₈H₁₁NO₆

Average Molecular Weight

217.177

Monoisotopic Molecular Weight

217.058637078

IUPAC Name

4-amino-5-oxo-5-[(2-oxopropanoyl)oxy]pentanoic acid

Traditional Name

4-amino-5-oxo-5-[(2-oxopropanoyl)oxy]pentanoic acid

CAS Registry Number

Not Available

SMILES

CC(=O)C(=O)OC(=O)C(N)CCC(O)=O

InChI Identifier

InChI=1S/C8H11NO6/c1-4(10)7(13)15-8(14)5(9)2-3-6(11)12/h5H,2-3,9H2,1H3,(H,11,12)

InChI Key

ZGASRUHPFWFDDT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glutamic acid and derivatives. Glutamic acid and derivatives are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Glutamic acid and derivatives

Alternative Parents

Substituents

Glutamic acid or derivatives
Tricarboxylic acid or derivatives
Amino fatty acid
Alpha-keto acid
Fatty acyl
Keto acid
Carboxylic acid anhydride
Amino acid
Ketone
Carboxylic acid
Organic nitrogen compound
Organonitrogen compound
Primary aliphatic amine
Organooxygen compound
Primary amine
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

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

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-2.4	ALOGPS
logP	-2.8	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	3.55	ChemAxon
pKa (Strongest Basic)	7.19	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	123.76 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	46.07 m³·mol⁻¹	ChemAxon
Polarizability	19.82 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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
DeepCCS	[M+H]+	142.944	30932474
DeepCCS	[M-H]-	140.038	30932474
DeepCCS	[M-2H]-	175.935	30932474
DeepCCS	[M+Na]+	151.423	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glutamyl pyruvate	CC(=O)C(=O)OC(=O)C(N)CCC(O)=O	2592.2	Standard polar	33892256
Glutamyl pyruvate	CC(=O)C(=O)OC(=O)C(N)CCC(O)=O	1547.3	Standard non polar	33892256
Glutamyl pyruvate	CC(=O)C(=O)OC(=O)C(N)CCC(O)=O	1768.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Glutamyl pyruvate,2TMS,isomer #1	C=C(O[Si](C)(C)C)C(=O)OC(=O)C(N)CCC(=O)O[Si](C)(C)C	1828.6	Semi standard non polar	33892256
Glutamyl pyruvate,2TMS,isomer #1	C=C(O[Si](C)(C)C)C(=O)OC(=O)C(N)CCC(=O)O[Si](C)(C)C	1898.6	Standard non polar	33892256
Glutamyl pyruvate,2TMS,isomer #1	C=C(O[Si](C)(C)C)C(=O)OC(=O)C(N)CCC(=O)O[Si](C)(C)C	3138.5	Standard polar	33892256
Glutamyl pyruvate,2TMS,isomer #2	CC(=O)C(=O)OC(=O)C(CCC(=O)O[Si](C)(C)C)N[Si](C)(C)C	1847.9	Semi standard non polar	33892256
Glutamyl pyruvate,2TMS,isomer #2	CC(=O)C(=O)OC(=O)C(CCC(=O)O[Si](C)(C)C)N[Si](C)(C)C	1912.3	Standard non polar	33892256
Glutamyl pyruvate,2TMS,isomer #2	CC(=O)C(=O)OC(=O)C(CCC(=O)O[Si](C)(C)C)N[Si](C)(C)C	2509.3	Standard polar	33892256
Glutamyl pyruvate,2TMS,isomer #3	C=C(O[Si](C)(C)C)C(=O)OC(=O)C(CCC(=O)O)N[Si](C)(C)C	1887.5	Semi standard non polar	33892256
Glutamyl pyruvate,2TMS,isomer #3	C=C(O[Si](C)(C)C)C(=O)OC(=O)C(CCC(=O)O)N[Si](C)(C)C	1933.6	Standard non polar	33892256
Glutamyl pyruvate,2TMS,isomer #3	C=C(O[Si](C)(C)C)C(=O)OC(=O)C(CCC(=O)O)N[Si](C)(C)C	2734.3	Standard polar	33892256
Glutamyl pyruvate,2TMS,isomer #4	CC(=O)C(=O)OC(=O)C(CCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	1941.0	Semi standard non polar	33892256
Glutamyl pyruvate,2TMS,isomer #4	CC(=O)C(=O)OC(=O)C(CCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	1944.0	Standard non polar	33892256
Glutamyl pyruvate,2TMS,isomer #4	CC(=O)C(=O)OC(=O)C(CCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2683.9	Standard polar	33892256
Glutamyl pyruvate,3TMS,isomer #1	C=C(O[Si](C)(C)C)C(=O)OC(=O)C(CCC(=O)O[Si](C)(C)C)N[Si](C)(C)C	1901.5	Semi standard non polar	33892256
Glutamyl pyruvate,3TMS,isomer #1	C=C(O[Si](C)(C)C)C(=O)OC(=O)C(CCC(=O)O[Si](C)(C)C)N[Si](C)(C)C	1995.2	Standard non polar	33892256
Glutamyl pyruvate,3TMS,isomer #1	C=C(O[Si](C)(C)C)C(=O)OC(=O)C(CCC(=O)O[Si](C)(C)C)N[Si](C)(C)C	2378.1	Standard polar	33892256
Glutamyl pyruvate,3TMS,isomer #2	CC(=O)C(=O)OC(=O)C(CCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2033.9	Semi standard non polar	33892256
Glutamyl pyruvate,3TMS,isomer #2	CC(=O)C(=O)OC(=O)C(CCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1995.8	Standard non polar	33892256
Glutamyl pyruvate,3TMS,isomer #2	CC(=O)C(=O)OC(=O)C(CCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2354.1	Standard polar	33892256
Glutamyl pyruvate,3TMS,isomer #3	C=C(O[Si](C)(C)C)C(=O)OC(=O)C(CCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2071.1	Semi standard non polar	33892256
Glutamyl pyruvate,3TMS,isomer #3	C=C(O[Si](C)(C)C)C(=O)OC(=O)C(CCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2031.7	Standard non polar	33892256
Glutamyl pyruvate,3TMS,isomer #3	C=C(O[Si](C)(C)C)C(=O)OC(=O)C(CCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2555.0	Standard polar	33892256
Glutamyl pyruvate,4TMS,isomer #1	C=C(O[Si](C)(C)C)C(=O)OC(=O)C(CCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2092.7	Semi standard non polar	33892256
Glutamyl pyruvate,4TMS,isomer #1	C=C(O[Si](C)(C)C)C(=O)OC(=O)C(CCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2066.9	Standard non polar	33892256
Glutamyl pyruvate,4TMS,isomer #1	C=C(O[Si](C)(C)C)C(=O)OC(=O)C(CCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2273.1	Standard polar	33892256
Glutamyl pyruvate,2TBDMS,isomer #1	C=C(O[Si](C)(C)C(C)(C)C)C(=O)OC(=O)C(N)CCC(=O)O[Si](C)(C)C(C)(C)C	2239.4	Semi standard non polar	33892256
Glutamyl pyruvate,2TBDMS,isomer #1	C=C(O[Si](C)(C)C(C)(C)C)C(=O)OC(=O)C(N)CCC(=O)O[Si](C)(C)C(C)(C)C	2287.1	Standard non polar	33892256
Glutamyl pyruvate,2TBDMS,isomer #1	C=C(O[Si](C)(C)C(C)(C)C)C(=O)OC(=O)C(N)CCC(=O)O[Si](C)(C)C(C)(C)C	3086.1	Standard polar	33892256
Glutamyl pyruvate,2TBDMS,isomer #2	CC(=O)C(=O)OC(=O)C(CCC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2271.4	Semi standard non polar	33892256
Glutamyl pyruvate,2TBDMS,isomer #2	CC(=O)C(=O)OC(=O)C(CCC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2303.2	Standard non polar	33892256
Glutamyl pyruvate,2TBDMS,isomer #2	CC(=O)C(=O)OC(=O)C(CCC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2642.8	Standard polar	33892256
Glutamyl pyruvate,2TBDMS,isomer #3	C=C(O[Si](C)(C)C(C)(C)C)C(=O)OC(=O)C(CCC(=O)O)N[Si](C)(C)C(C)(C)C	2296.2	Semi standard non polar	33892256
Glutamyl pyruvate,2TBDMS,isomer #3	C=C(O[Si](C)(C)C(C)(C)C)C(=O)OC(=O)C(CCC(=O)O)N[Si](C)(C)C(C)(C)C	2283.6	Standard non polar	33892256
Glutamyl pyruvate,2TBDMS,isomer #3	C=C(O[Si](C)(C)C(C)(C)C)C(=O)OC(=O)C(CCC(=O)O)N[Si](C)(C)C(C)(C)C	2809.5	Standard polar	33892256
Glutamyl pyruvate,2TBDMS,isomer #4	CC(=O)C(=O)OC(=O)C(CCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2375.3	Semi standard non polar	33892256
Glutamyl pyruvate,2TBDMS,isomer #4	CC(=O)C(=O)OC(=O)C(CCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2314.7	Standard non polar	33892256
Glutamyl pyruvate,2TBDMS,isomer #4	CC(=O)C(=O)OC(=O)C(CCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2742.2	Standard polar	33892256
Glutamyl pyruvate,3TBDMS,isomer #1	C=C(O[Si](C)(C)C(C)(C)C)C(=O)OC(=O)C(CCC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2518.2	Semi standard non polar	33892256
Glutamyl pyruvate,3TBDMS,isomer #1	C=C(O[Si](C)(C)C(C)(C)C)C(=O)OC(=O)C(CCC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2525.6	Standard non polar	33892256
Glutamyl pyruvate,3TBDMS,isomer #1	C=C(O[Si](C)(C)C(C)(C)C)C(=O)OC(=O)C(CCC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2702.7	Standard polar	33892256
Glutamyl pyruvate,3TBDMS,isomer #2	CC(=O)C(=O)OC(=O)C(CCC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2661.3	Semi standard non polar	33892256
Glutamyl pyruvate,3TBDMS,isomer #2	CC(=O)C(=O)OC(=O)C(CCC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2569.2	Standard non polar	33892256
Glutamyl pyruvate,3TBDMS,isomer #2	CC(=O)C(=O)OC(=O)C(CCC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2643.6	Standard polar	33892256
Glutamyl pyruvate,3TBDMS,isomer #3	C=C(O[Si](C)(C)C(C)(C)C)C(=O)OC(=O)C(CCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2700.1	Semi standard non polar	33892256
Glutamyl pyruvate,3TBDMS,isomer #3	C=C(O[Si](C)(C)C(C)(C)C)C(=O)OC(=O)C(CCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2516.6	Standard non polar	33892256
Glutamyl pyruvate,3TBDMS,isomer #3	C=C(O[Si](C)(C)C(C)(C)C)C(=O)OC(=O)C(CCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2780.3	Standard polar	33892256
Glutamyl pyruvate,4TBDMS,isomer #1	C=C(O[Si](C)(C)C(C)(C)C)C(=O)OC(=O)C(CCC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2933.6	Semi standard non polar	33892256
Glutamyl pyruvate,4TBDMS,isomer #1	C=C(O[Si](C)(C)C(C)(C)C)C(=O)OC(=O)C(CCC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2754.9	Standard non polar	33892256
Glutamyl pyruvate,4TBDMS,isomer #1	C=C(O[Si](C)(C)C(C)(C)C)C(=O)OC(=O)C(CCC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2697.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Glutamyl pyruvate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-4900000000-c99ba5b74aac529b8421	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glutamyl pyruvate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glutamyl pyruvate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glutamyl pyruvate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glutamyl pyruvate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glutamyl pyruvate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glutamyl pyruvate GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glutamyl pyruvate GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutamyl pyruvate 10V, Positive-QTOF	splash10-0ue9-3910000000-6d02e6215dbd56caf614	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutamyl pyruvate 20V, Positive-QTOF	splash10-001i-9100000000-335432d344b3d6ded047	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutamyl pyruvate 40V, Positive-QTOF	splash10-0a4i-9000000000-3debb041c78a099817fa	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutamyl pyruvate 10V, Negative-QTOF	splash10-00kr-9640000000-6c6135e4dbeb77ccfe57	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutamyl pyruvate 20V, Negative-QTOF	splash10-0fb9-4900000000-7b4221e5f2e3eb160e7e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutamyl pyruvate 40V, Negative-QTOF	splash10-0fbc-8900000000-4f627b6610d4c5567a06	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

13927937

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

19065649

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Glutamyl pyruvate (HMDB0252814)

MOL for HMDB0252814 (Glutamyl pyruvate)

3D MOL for HMDB0252814 (Glutamyl pyruvate)

3D SDF for HMDB0252814 (Glutamyl pyruvate)

3D-SDF for HMDB0252814 (Glutamyl pyruvate)

PDB for HMDB0252814 (Glutamyl pyruvate)

3D PDB for HMDB0252814 (Glutamyl pyruvate)

SMILES for HMDB0252814 (Glutamyl pyruvate)

INCHI for HMDB0252814 (Glutamyl pyruvate)

Structure for HMDB0252814 (Glutamyl pyruvate)

3D Structure for HMDB0252814 (Glutamyl pyruvate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra