Hmdb loader

Showing metabocard for N-Acetyl-L-glutamate 5-semialdehyde (HMDB0006488)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2007-05-23 11:46:43 UTC
Update Date2023-02-21 17:17:19 UTC
HMDB IDHMDB0006488
Secondary Accession Numbers
  • HMDB06488
Metabolite Identification
Common NameN-Acetyl-L-glutamate 5-semialdehyde
DescriptionN-Acetyl-L-glutamate 5-semialdehyde, also known as 2-acetamido-5-oxovaleric acid or N-acetyl-5-oxo-L-norvaline, belongs to the class of organic compounds known as n-acyl-l-alpha-amino acids. These are n-acylated alpha amino acids which have the L-configuration of the alpha-carbon atom. N-Acetyl-L-glutamate 5-semialdehyde exists in all living species, ranging from bacteria to plants to humans. N-Acetyl-L-glutamate 5-semialdehyde has been detected, but not quantified in, several different foods, such as mixed nuts, yams (Dioscorea), bulgur, pepper (capsicum), and wampees (Clausena lansium). This could make N-acetyl-L-glutamate 5-semialdehyde a potential biomarker for the consumption of these foods. N-Acetyl-L-glutamate 5-semialdehyde is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review very few articles have been published on N-Acetyl-L-glutamate 5-semialdehyde.
Structure
Data?1676999839
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0006488 (N-Acetyl-L-glutamate 5-semialdehyde)


  Mrv1652309042000322D          

 12 11  0  0  0  0            999 V2000
 9985.8679 9985.5522    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9985.8679 9984.7284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9986.5834 9984.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9987.2989 9984.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9986.5834 9983.4902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9986.5834 9985.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9987.2989 9985.5522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9986.5834 9986.7894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9985.1534 9985.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9984.4392 9985.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9983.7248 9985.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9983.0106 9985.5522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
Download

3D MOL for HMDB0006488 (N-Acetyl-L-glutamate 5-semialdehyde)

HMDB0006488
     RDKit          3D
N-Acetyl-L-glutamate 5-semialdehyde
 23 22  0  0  0  0  0  0  0  0999 V2000
    2.0311    2.0560   -1.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9277    1.1304   -0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8313    1.4739    0.6583 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0269    0.1587   -0.0905 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0742   -0.8690    0.0105 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2945   -0.4837   -0.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8742    0.6837    0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0643    0.3655    1.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4948    1.2518    2.3520 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4920   -2.0887   -0.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5700   -2.1408   -1.4009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3684   -3.1521   -0.7720 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1231    2.0157   -2.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2714    3.0761   -1.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8732    1.6614   -2.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5403   -0.2558    1.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1464   -1.2698    1.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9504   -1.3699   -0.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1323   -0.2331   -1.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3210    1.6101    0.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9090    0.8828   -0.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8157   -0.6264    1.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3902   -3.8768   -0.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  5 10  1  0
 10 11  2  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  4 16  1  0
  5 17  1  1
  6 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
 12 23  1  0
M  END
Download

3D SDF for HMDB0006488 (N-Acetyl-L-glutamate 5-semialdehyde)


  Mrv1652309042000322D          

 12 11  0  0  0  0            999 V2000
 9985.8679 9985.5522    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9985.8679 9984.7284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9986.5834 9984.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9987.2989 9984.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9986.5834 9983.4902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9986.5834 9985.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9987.2989 9985.5522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9986.5834 9986.7894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9985.1534 9985.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9984.4392 9985.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9983.7248 9985.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9983.0106 9985.5522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0006488

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)N[C@@H](CCC=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H11NO4/c1-5(10)8-6(7(11)12)3-2-4-9/h4,6H,2-3H2,1H3,(H,8,10)(H,11,12)/t6-/m0/s1

> <INCHI_KEY>
BCPSFKBPHHBDAI-LURJTMIESA-N

> <FORMULA>
C7H11NO4

> <MOLECULAR_WEIGHT>
173.1665

> <EXACT_MASS>
173.068807845

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
16.46435132967752

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-acetamido-5-oxopentanoic acid

> <ALOGPS_LOGP>
-0.43

> <JCHEM_LOGP>
-1.2716316689999996

> <ALOGPS_LOGS>
-0.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.388045160344994

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7240106316656503

> <JCHEM_PKA_STRONGEST_BASIC>
-1.800772242586961

> <JCHEM_POLAR_SURFACE_AREA>
83.47

> <JCHEM_REFRACTIVITY>
39.8061

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-acetyl-5-oxo-L-norvaline

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0006488 (N-Acetyl-L-glutamate 5-semialdehyde)

HMDB0006488
     RDKit          3D
N-Acetyl-L-glutamate 5-semialdehyde
 23 22  0  0  0  0  0  0  0  0999 V2000
    2.0311    2.0560   -1.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9277    1.1304   -0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8313    1.4739    0.6583 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0269    0.1587   -0.0905 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0742   -0.8690    0.0105 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2945   -0.4837   -0.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8742    0.6837    0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0643    0.3655    1.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4948    1.2518    2.3520 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4920   -2.0887   -0.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5700   -2.1408   -1.4009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3684   -3.1521   -0.7720 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1231    2.0157   -2.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2714    3.0761   -1.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8732    1.6614   -2.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5403   -0.2558    1.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1464   -1.2698    1.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9504   -1.3699   -0.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1323   -0.2331   -1.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3210    1.6101    0.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9090    0.8828   -0.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8157   -0.6264    1.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3902   -3.8768   -0.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  5 10  1  0
 10 11  2  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  4 16  1  0
  5 17  1  1
  6 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
 12 23  1  0
M  END
Download

PDB for HMDB0006488 (N-Acetyl-L-glutamate 5-semialdehyde)

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0    8640.2878639.697   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0    8640.2878638.160   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0    8641.6228637.388   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8642.9588638.160   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0    8641.6228635.848   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0    8641.6228640.467   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0    8642.9588639.697   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0    8641.6228642.007   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0    8638.9538640.467   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8637.6208639.697   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8636.2868640.467   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0    8634.9538639.697   0.000  0.00  0.00           O+0
CONECT    1    2    6    9                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    1    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    1   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END
Download

3D PDB for HMDB0006488 (N-Acetyl-L-glutamate 5-semialdehyde)

COMPND    HMDB0006488
HETATM    1  C1  UNL     1       2.031   2.056  -1.418  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.928   1.130  -0.186  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.831   1.474   0.658  1.00  0.00           O  
HETATM    4  N1  UNL     1       1.027   0.159  -0.090  1.00  0.00           N  
HETATM    5  C3  UNL     1       0.074  -0.869   0.010  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.294  -0.484  -0.556  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.874   0.684   0.162  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.064   0.365   1.624  1.00  0.00           C  
HETATM    9  O2  UNL     1      -2.495   1.252   2.352  1.00  0.00           O  
HETATM   10  C7  UNL     1       0.492  -2.089  -0.773  1.00  0.00           C  
HETATM   11  O3  UNL     1       1.570  -2.141  -1.401  1.00  0.00           O  
HETATM   12  O4  UNL     1      -0.368  -3.152  -0.772  1.00  0.00           O  
HETATM   13  H1  UNL     1       1.123   2.016  -2.010  1.00  0.00           H  
HETATM   14  H2  UNL     1       2.271   3.076  -1.072  1.00  0.00           H  
HETATM   15  H3  UNL     1       2.873   1.661  -2.031  1.00  0.00           H  
HETATM   16  H4  UNL     1       1.540  -0.256   1.106  1.00  0.00           H  
HETATM   17  H5  UNL     1      -0.146  -1.270   1.016  1.00  0.00           H  
HETATM   18  H6  UNL     1      -1.950  -1.370  -0.446  1.00  0.00           H  
HETATM   19  H7  UNL     1      -1.132  -0.233  -1.629  1.00  0.00           H  
HETATM   20  H8  UNL     1      -1.321   1.610   0.039  1.00  0.00           H  
HETATM   21  H9  UNL     1      -2.909   0.883  -0.230  1.00  0.00           H  
HETATM   22  H10 UNL     1      -1.816  -0.626   1.967  1.00  0.00           H  
HETATM   23  H11 UNL     1      -0.390  -3.877  -0.036  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    3    4
CONECT    4    5   16
CONECT    5    6   10   17
CONECT    6    7   18   19
CONECT    7    8   20   21
CONECT    8    9    9   22
CONECT   10   11   11   12
CONECT   12   23
END
Download

SMILES for HMDB0006488 (N-Acetyl-L-glutamate 5-semialdehyde)

CC(=O)N[C@@H](CCC=O)C(O)=O
Download

INCHI for HMDB0006488 (N-Acetyl-L-glutamate 5-semialdehyde)

InChI=1S/C7H11NO4/c1-5(10)8-6(7(11)12)3-2-4-9/h4,6H,2-3H2,1H3,(H,8,10)(H,11,12)/t6-/m0/s1
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Acetamido-5-oxovaleric acidChEBI
N-Acetyl-5-oxo-L-norvalineChEBI
2-Acetamido-5-oxopentanoateKegg
2-Acetamido-5-oxovalerateGenerator
2-Acetamido-5-oxopentanoic acidGenerator
N-Acetyl-L-glutamic acid 5-semialdehydeGenerator
N-Acetyl-L-glutamic acid gamma-semialdehydeMeSH, HMDB
Chemical FormulaC7H11NO4
Average Molecular Weight173.1665
Monoisotopic Molecular Weight173.068807845
IUPAC Name(2S)-2-acetamido-5-oxopentanoic acid
Traditional NameN-acetyl-5-oxo-L-norvaline
CAS Registry Number13074-21-0
SMILES
CC(=O)N[C@@H](CCC=O)C(O)=O
InChI Identifier
InChI=1S/C7H11NO4/c1-5(10)8-6(7(11)12)3-2-4-9/h4,6H,2-3H2,1H3,(H,8,10)(H,11,12)/t6-/m0/s1
InChI KeyBCPSFKBPHHBDAI-LURJTMIESA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-acyl-l-alpha-amino acids. These are n-acylated alpha amino acids which have the L-configuration of the alpha-carbon atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentN-acyl-L-alpha-amino acids
Alternative Parents
Substituents
  • N-acyl-l-alpha-amino acid
  • Fatty acid
  • Alpha-hydrogen aldehyde
  • Acetamide
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Organopnictogen compound
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Aldehyde
  • Carbonyl group
  • Organic nitrogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility18.6 g/LALOGPS
logP-0.43ALOGPS
logP-1.3ChemAxon
logS-0.97ALOGPS
pKa (Strongest Acidic)3.72ChemAxon
pKa (Strongest Basic)-1.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area83.47 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity39.81 m³·mol⁻¹ChemAxon
Polarizability16.46 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+140.91831661259
DarkChem[M-H]-137.85731661259
DeepCCS[M+H]+135.28930932474
DeepCCS[M-H]-131.80530932474
DeepCCS[M-2H]-168.95830932474
DeepCCS[M+Na]+144.49730932474
AllCCS[M+H]+139.432859911
AllCCS[M+H-H2O]+135.632859911
AllCCS[M+NH4]+142.932859911
AllCCS[M+Na]+143.932859911
AllCCS[M-H]-134.932859911
AllCCS[M+Na-2H]-136.532859911
AllCCS[M+HCOO]-138.232859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.2.39 minutes32390414
Predicted by Siyang on May 30, 20229.31 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20226.07 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid190.1 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid966.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid275.0 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid81.1 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid170.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid55.4 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid242.4 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid289.0 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)228.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid611.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid162.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid882.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid188.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid177.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate535.3 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA243.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water243.7 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
N-Acetyl-L-glutamate 5-semialdehydeCC(=O)N[C@@H](CCC=O)C(O)=O2556.9Standard polar33892256
N-Acetyl-L-glutamate 5-semialdehydeCC(=O)N[C@@H](CCC=O)C(O)=O1406.4Standard non polar33892256
N-Acetyl-L-glutamate 5-semialdehydeCC(=O)N[C@@H](CCC=O)C(O)=O1563.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
N-Acetyl-L-glutamate 5-semialdehyde,1TMS,isomer #1CC(=O)N[C@@H](CCC=O)C(=O)O[Si](C)(C)C1540.8Semi standard non polar33892256
N-Acetyl-L-glutamate 5-semialdehyde,1TMS,isomer #2CC(=O)N[C@@H](CC=CO[Si](C)(C)C)C(=O)O1692.8Semi standard non polar33892256
N-Acetyl-L-glutamate 5-semialdehyde,1TMS,isomer #3CC(=O)N([C@@H](CCC=O)C(=O)O)[Si](C)(C)C1539.5Semi standard non polar33892256
N-Acetyl-L-glutamate 5-semialdehyde,2TMS,isomer #1CC(=O)N[C@@H](CC=CO[Si](C)(C)C)C(=O)O[Si](C)(C)C1731.9Semi standard non polar33892256
N-Acetyl-L-glutamate 5-semialdehyde,2TMS,isomer #1CC(=O)N[C@@H](CC=CO[Si](C)(C)C)C(=O)O[Si](C)(C)C1704.3Standard non polar33892256
N-Acetyl-L-glutamate 5-semialdehyde,2TMS,isomer #1CC(=O)N[C@@H](CC=CO[Si](C)(C)C)C(=O)O[Si](C)(C)C2146.6Standard polar33892256
N-Acetyl-L-glutamate 5-semialdehyde,2TMS,isomer #2CC(=O)N([C@@H](CCC=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C1566.5Semi standard non polar33892256
N-Acetyl-L-glutamate 5-semialdehyde,2TMS,isomer #2CC(=O)N([C@@H](CCC=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C1594.2Standard non polar33892256
N-Acetyl-L-glutamate 5-semialdehyde,2TMS,isomer #2CC(=O)N([C@@H](CCC=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C1875.3Standard polar33892256
N-Acetyl-L-glutamate 5-semialdehyde,2TMS,isomer #3CC(=O)N([C@@H](CC=CO[Si](C)(C)C)C(=O)O)[Si](C)(C)C1710.8Semi standard non polar33892256
N-Acetyl-L-glutamate 5-semialdehyde,2TMS,isomer #3CC(=O)N([C@@H](CC=CO[Si](C)(C)C)C(=O)O)[Si](C)(C)C1757.1Standard non polar33892256
N-Acetyl-L-glutamate 5-semialdehyde,2TMS,isomer #3CC(=O)N([C@@H](CC=CO[Si](C)(C)C)C(=O)O)[Si](C)(C)C2153.2Standard polar33892256
N-Acetyl-L-glutamate 5-semialdehyde,3TMS,isomer #1CC(=O)N([C@@H](CC=CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C1719.9Semi standard non polar33892256
N-Acetyl-L-glutamate 5-semialdehyde,3TMS,isomer #1CC(=O)N([C@@H](CC=CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C1771.4Standard non polar33892256
N-Acetyl-L-glutamate 5-semialdehyde,3TMS,isomer #1CC(=O)N([C@@H](CC=CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C1902.3Standard polar33892256
N-Acetyl-L-glutamate 5-semialdehyde,1TBDMS,isomer #1CC(=O)N[C@@H](CCC=O)C(=O)O[Si](C)(C)C(C)(C)C1766.9Semi standard non polar33892256
N-Acetyl-L-glutamate 5-semialdehyde,1TBDMS,isomer #2CC(=O)N[C@@H](CC=CO[Si](C)(C)C(C)(C)C)C(=O)O1938.9Semi standard non polar33892256
N-Acetyl-L-glutamate 5-semialdehyde,1TBDMS,isomer #3CC(=O)N([C@@H](CCC=O)C(=O)O)[Si](C)(C)C(C)(C)C1773.9Semi standard non polar33892256
N-Acetyl-L-glutamate 5-semialdehyde,2TBDMS,isomer #1CC(=O)N[C@@H](CC=CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2133.0Semi standard non polar33892256
N-Acetyl-L-glutamate 5-semialdehyde,2TBDMS,isomer #1CC(=O)N[C@@H](CC=CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2136.6Standard non polar33892256
N-Acetyl-L-glutamate 5-semialdehyde,2TBDMS,isomer #1CC(=O)N[C@@H](CC=CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2304.2Standard polar33892256
N-Acetyl-L-glutamate 5-semialdehyde,2TBDMS,isomer #2CC(=O)N([C@@H](CCC=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2036.7Semi standard non polar33892256
N-Acetyl-L-glutamate 5-semialdehyde,2TBDMS,isomer #2CC(=O)N([C@@H](CCC=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2043.7Standard non polar33892256
N-Acetyl-L-glutamate 5-semialdehyde,2TBDMS,isomer #2CC(=O)N([C@@H](CCC=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2126.2Standard polar33892256
N-Acetyl-L-glutamate 5-semialdehyde,2TBDMS,isomer #3CC(=O)N([C@@H](CC=CO[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C2179.4Semi standard non polar33892256
N-Acetyl-L-glutamate 5-semialdehyde,2TBDMS,isomer #3CC(=O)N([C@@H](CC=CO[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C2179.6Standard non polar33892256
N-Acetyl-L-glutamate 5-semialdehyde,2TBDMS,isomer #3CC(=O)N([C@@H](CC=CO[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C2318.6Standard polar33892256
N-Acetyl-L-glutamate 5-semialdehyde,3TBDMS,isomer #1CC(=O)N([C@@H](CC=CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2366.2Semi standard non polar33892256
N-Acetyl-L-glutamate 5-semialdehyde,3TBDMS,isomer #1CC(=O)N([C@@H](CC=CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2406.6Standard non polar33892256
N-Acetyl-L-glutamate 5-semialdehyde,3TBDMS,isomer #1CC(=O)N([C@@H](CC=CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2237.7Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-L-glutamate 5-semialdehyde GC-MS (Non-derivatized) - 70eV, Positivesplash10-054o-9500000000-209b524fd8ef1d9e627f2016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-L-glutamate 5-semialdehyde GC-MS (1 TMS) - 70eV, Positivesplash10-006x-9420000000-8d264158e366f88d5d3e2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-L-glutamate 5-semialdehyde GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl-L-glutamate 5-semialdehyde 10V, Positive-QTOFsplash10-05fr-1900000000-cfaeff3cecd86134fd582015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl-L-glutamate 5-semialdehyde 20V, Positive-QTOFsplash10-055r-6900000000-bb54f50a29e9a351858c2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl-L-glutamate 5-semialdehyde 40V, Positive-QTOFsplash10-02a6-9100000000-fe9c1618b7f81c2f9d5b2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl-L-glutamate 5-semialdehyde 10V, Negative-QTOFsplash10-00di-0900000000-f6338ed4d753ef0b744e2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl-L-glutamate 5-semialdehyde 20V, Negative-QTOFsplash10-0m89-3900000000-b5fbc1c314380afa8cc12015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl-L-glutamate 5-semialdehyde 40V, Negative-QTOFsplash10-052f-9100000000-a529029ad524b613c9902015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl-L-glutamate 5-semialdehyde 10V, Positive-QTOFsplash10-01q9-0900000000-1f0440fa922d5815c5d92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl-L-glutamate 5-semialdehyde 20V, Positive-QTOFsplash10-03e9-5900000000-b295f71616c68600654d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl-L-glutamate 5-semialdehyde 40V, Positive-QTOFsplash10-0006-9000000000-0d07a69d508963a4c2462021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl-L-glutamate 5-semialdehyde 10V, Negative-QTOFsplash10-001i-2900000000-d1bb675eb0f08dff73042021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl-L-glutamate 5-semialdehyde 20V, Negative-QTOFsplash10-01q9-3900000000-a872856bc77482a41b252021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl-L-glutamate 5-semialdehyde 40V, Negative-QTOFsplash10-052f-9000000000-76a9b5ce42ea1d2112d22021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Mitochondria
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023938
KNApSAcK IDNot Available
Chemspider ID167387
KEGG Compound IDC01250
BioCyc IDCPD-469
BiGG ID37191
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound192878
PDB IDNot Available
ChEBI ID16319
Food Biomarker OntologyNot Available
VMH IDACG5SA
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available