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enzymes (3) Show 3 proteins

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2009-07-25 00:11:35 UTC

Update Date

2023-02-21 17:17:53 UTC

HMDB ID

HMDB0013010

Secondary Accession Numbers

HMDB13010

Metabolite Identification

Common Name

N-Heptanoylglycine

Description

N-Heptanoylglycine is an acylglycine with C-7 fatty acid group as the acyl moiety. Acylglycines 1 possess a common amidoacetic acid moiety and are normally minor metabolites of fatty acids. Elevated levels of certain acylglycines appear in the urine and blood of patients with various fatty acid oxidation disorders. They are normally produced through the action of glycine N-acyltransferase which is an enzyme that catalyzes the chemical reaction: acyl-CoA + glycine ↔ CoA + N-acylglycine.

Structure

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

HMDB0013010
     RDKit          3D
N-Heptanoylglycine
 30 29  0  0  0  0  0  0  0  0999 V2000
   -2.6029    1.5641   -1.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9571    0.0796   -1.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0582   -0.4049    0.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7445   -0.1946    0.9955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6689   -0.9604    0.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6268   -0.7011    1.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6845   -1.4526    0.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5805   -2.8129    0.2699 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6926   -0.8409   -0.0799 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9130    0.5677   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3279    0.8404   -0.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1104   -0.0700   -0.6563 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7121    2.1930   -0.3452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5228    1.7279   -1.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0248    2.0718   -1.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0448    1.9741   -0.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9464   -0.0371   -1.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2514   -0.5204   -1.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3650   -1.4676    0.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8254    0.1603    0.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4688    0.8904    1.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8188   -0.4798    2.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8077   -2.0385    0.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5115   -0.6253   -0.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4911   -1.0017    2.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7740    0.3933    1.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0520   -3.2926   -0.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7408    0.9966    1.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2053    1.0818   -0.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7080    2.3592   -0.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  8 27  1  0
 10 28  1  0
 10 29  1  0
 13 30  1  0
M  END

HMDB0013010
     RDKit          3D
N-Heptanoylglycine
 30 29  0  0  0  0  0  0  0  0999 V2000
   -2.6029    1.5641   -1.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9571    0.0796   -1.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0582   -0.4049    0.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7445   -0.1946    0.9955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6689   -0.9604    0.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6268   -0.7011    1.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6845   -1.4526    0.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5805   -2.8129    0.2699 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6926   -0.8409   -0.0799 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9130    0.5677   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3279    0.8404   -0.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1104   -0.0700   -0.6563 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7121    2.1930   -0.3452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5228    1.7279   -1.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0248    2.0718   -1.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0448    1.9741   -0.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9464   -0.0371   -1.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2514   -0.5204   -1.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3650   -1.4676    0.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8254    0.1603    0.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4688    0.8904    1.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8188   -0.4798    2.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8077   -2.0385    0.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5115   -0.6253   -0.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4911   -1.0017    2.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7740    0.3933    1.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0520   -3.2926   -0.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7408    0.9966    1.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2053    1.0818   -0.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7080    2.3592   -0.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  8 27  1  0
 10 28  1  0
 10 29  1  0
 13 30  1  0
M  END

HEADER    PROTEIN                                 17-JUL-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUL-18         0                                  
HETATM    1  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.956   3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.289   2.667   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      12.622   2.667   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0      11.288   4.977   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      16.623   3.437   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      15.289   1.127   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    8                                                       
CONECT    7    9   10                                                       
CONECT    8    6   10   11                                                  
CONECT    9    7   12   13                                                  
CONECT   10    7    8                                                       
CONECT   11    8                                                            
CONECT   12    9                                                            
CONECT   13    9                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

COMPND    HMDB0013010
HETATM    1  C1  UNL     1      -2.603   1.564  -1.089  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.957   0.080  -1.128  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.058  -0.405   0.285  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.744  -0.195   0.996  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.669  -0.960   0.293  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.627  -0.701   1.085  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.684  -1.453   0.396  1.00  0.00           C  
HETATM    8  O1  UNL     1       1.580  -2.813   0.270  1.00  0.00           O  
HETATM    9  N1  UNL     1       2.693  -0.841  -0.080  1.00  0.00           N  
HETATM   10  C8  UNL     1       2.913   0.568  -0.011  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.328   0.840  -0.365  1.00  0.00           C  
HETATM   12  O2  UNL     1       5.110  -0.070  -0.656  1.00  0.00           O  
HETATM   13  O3  UNL     1       4.712   2.193  -0.345  1.00  0.00           O  
HETATM   14  H1  UNL     1      -1.523   1.728  -1.062  1.00  0.00           H  
HETATM   15  H2  UNL     1      -3.025   2.072  -1.989  1.00  0.00           H  
HETATM   16  H3  UNL     1      -3.045   1.974  -0.158  1.00  0.00           H  
HETATM   17  H4  UNL     1      -3.946  -0.037  -1.669  1.00  0.00           H  
HETATM   18  H5  UNL     1      -2.251  -0.520  -1.723  1.00  0.00           H  
HETATM   19  H6  UNL     1      -3.365  -1.468   0.288  1.00  0.00           H  
HETATM   20  H7  UNL     1      -3.825   0.160   0.869  1.00  0.00           H  
HETATM   21  H8  UNL     1      -1.469   0.890   1.031  1.00  0.00           H  
HETATM   22  H9  UNL     1      -1.819  -0.480   2.083  1.00  0.00           H  
HETATM   23  H10 UNL     1      -0.808  -2.038   0.295  1.00  0.00           H  
HETATM   24  H11 UNL     1      -0.511  -0.625  -0.739  1.00  0.00           H  
HETATM   25  H12 UNL     1       0.491  -1.002   2.144  1.00  0.00           H  
HETATM   26  H13 UNL     1       0.774   0.393   1.062  1.00  0.00           H  
HETATM   27  H14 UNL     1       1.052  -3.293  -0.439  1.00  0.00           H  
HETATM   28  H15 UNL     1       2.741   0.997   1.003  1.00  0.00           H  
HETATM   29  H16 UNL     1       2.205   1.082  -0.700  1.00  0.00           H  
HETATM   30  H17 UNL     1       5.708   2.359  -0.266  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4   19   20
CONECT    4    5   21   22
CONECT    5    6   23   24
CONECT    6    7   25   26
CONECT    7    8    9    9
CONECT    8   27
CONECT    9   10
CONECT   10   11   28   29
CONECT   11   12   12   13
CONECT   13   30
END

HMDB0013010
     RDKit          3D
N-Heptanoylglycine
 30 29  0  0  0  0  0  0  0  0999 V2000
   -2.6029    1.5641   -1.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9571    0.0796   -1.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0582   -0.4049    0.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7445   -0.1946    0.9955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6689   -0.9604    0.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6268   -0.7011    1.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6845   -1.4526    0.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5805   -2.8129    0.2699 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6926   -0.8409   -0.0799 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9130    0.5677   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3279    0.8404   -0.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1104   -0.0700   -0.6563 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7121    2.1930   -0.3452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5228    1.7279   -1.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0248    2.0718   -1.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0448    1.9741   -0.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9464   -0.0371   -1.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2514   -0.5204   -1.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3650   -1.4676    0.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8254    0.1603    0.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4688    0.8904    1.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8188   -0.4798    2.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8077   -2.0385    0.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5115   -0.6253   -0.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4911   -1.0017    2.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7740    0.3933    1.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0520   -3.2926   -0.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7408    0.9966    1.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2053    1.0818   -0.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7080    2.3592   -0.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  8 27  1  0
 10 28  1  0
 10 29  1  0
 13 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(Heptanoylamino)acetic acid	ChEBI
2-(Heptanoylamino)acetic acid	ChEBI
N-(1-Oxoheptyl)glycine	ChEBI
N-(Carboxymethyl)heptanamide	ChEBI
(Heptanoylamino)acetate	Generator
2-(Heptanoylamino)acetate	Generator

Chemical Formula

C₉H₁₇NO₃

Average Molecular Weight

187.2362

Monoisotopic Molecular Weight

187.120843415

IUPAC Name

2-[(1-hydroxyheptylidene)amino]acetic acid

Traditional Name

[(1-hydroxyheptylidene)amino]acetic acid

CAS Registry Number

23783-23-5

SMILES

CCCCCCC(O)=NCC(O)=O

InChI Identifier

InChI=1S/C9H17NO3/c1-2-3-4-5-6-8(11)10-7-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13)

InChI Key

RNFCYFVPNIXAHP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid 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

Alternative Parents

Substituents

N-acyl-alpha-amino acid
Fatty amide
N-acyl-amine
Fatty acyl
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid
Monocarboxylic acid or derivatives
Carbonyl group
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

fatty amide (CHEBI:74433 )
N-acylglycine (CHEBI:74433 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 32966057)

Excreta

Biofluid or Excreta

Urine (PMID: 32966057)

Source

Endogenous

Endogenous (HMDB: HMDB0013010)

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

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.75 g/L	ALOGPS
logP	1.64	ALOGPS
logP	1.87	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	4.1	ChemAxon
pKa (Strongest Basic)	2.13	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	69.89 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	49 m³·mol⁻¹	ChemAxon
Polarizability	21.03 Å³	ChemAxon
Number of Rings	0	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]+	144.992	31661259
DarkChem	[M-H]-	141.991	31661259
DeepCCS	[M+H]+	143.801	30932474
DeepCCS	[M-H]-	139.827	30932474
DeepCCS	[M-2H]-	177.234	30932474
DeepCCS	[M+Na]+	152.609	30932474
AllCCS	[M+H]+	144.2	32859911
AllCCS	[M+H-H2O]+	140.5	32859911
AllCCS	[M+NH4]+	147.6	32859911
AllCCS	[M+Na]+	148.6	32859911
AllCCS	[M-H]-	144.6	32859911
AllCCS	[M+Na-2H]-	145.9	32859911
AllCCS	[M+HCOO]-	147.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Heptanoylglycine	CCCCCCC(O)=NCC(O)=O	2537.1	Standard polar	33892256
N-Heptanoylglycine	CCCCCCC(O)=NCC(O)=O	1493.5	Standard non polar	33892256
N-Heptanoylglycine	CCCCCCC(O)=NCC(O)=O	1612.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-Heptanoylglycine,1TMS,isomer #1	CCCCCCC(=NCC(=O)O)O[Si](C)(C)C	1716.1	Semi standard non polar	33892256
N-Heptanoylglycine,1TMS,isomer #2	CCCCCCC(O)=NCC(=O)O[Si](C)(C)C	1689.8	Semi standard non polar	33892256
N-Heptanoylglycine,2TMS,isomer #1	CCCCCCC(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	1744.6	Semi standard non polar	33892256
N-Heptanoylglycine,1TBDMS,isomer #1	CCCCCCC(=NCC(=O)O)O[Si](C)(C)C(C)(C)C	1917.7	Semi standard non polar	33892256
N-Heptanoylglycine,1TBDMS,isomer #2	CCCCCCC(O)=NCC(=O)O[Si](C)(C)C(C)(C)C	1898.0	Semi standard non polar	33892256
N-Heptanoylglycine,2TBDMS,isomer #1	CCCCCCC(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2137.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-Heptanoylglycine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fdo-9300000000-e18346fb9a57d5ba8ca1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Heptanoylglycine GC-MS (1 TMS) - 70eV, Positive	splash10-00di-9110000000-8a2c330ade02ece4552c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Heptanoylglycine 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Heptanoylglycine 10V, Positive-QTOF	splash10-000i-3900000000-09f5edaa6809a2a9aa82	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Heptanoylglycine 20V, Positive-QTOF	splash10-0a70-9300000000-e0f3666f006c52c2ab07	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Heptanoylglycine 40V, Positive-QTOF	splash10-0a6u-9000000000-11580cb92a875b798c87	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Heptanoylglycine 10V, Negative-QTOF	splash10-000i-0900000000-20e9e287e60709f6d22f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Heptanoylglycine 20V, Negative-QTOF	splash10-0079-4900000000-bf970b193cebaea851ce	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Heptanoylglycine 40V, Negative-QTOF	splash10-05fu-9100000000-8025af9d71c2ed896266	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Heptanoylglycine 10V, Positive-QTOF	splash10-000i-8900000000-f5e1c5f11584bef852c6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Heptanoylglycine 20V, Positive-QTOF	splash10-0a4i-9000000000-bb1ed780a4bbbfb04b89	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Heptanoylglycine 40V, Positive-QTOF	splash10-0a4i-9000000000-cde75003abd22c50c66e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Heptanoylglycine 10V, Negative-QTOF	splash10-0229-9500000000-eb47ead2c780ae0cd037	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Heptanoylglycine 20V, Negative-QTOF	splash10-00di-9500000000-e4fa6025a0ca34129000	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Heptanoylglycine 40V, Negative-QTOF	splash10-0ab9-9000000000-19b379e6e08be0168d15	2021-09-23	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	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	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

FDB029243

KNApSAcK ID

Not Available

Chemspider ID

9107408

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10932172

PDB ID

Not Available

ChEBI ID

74433

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

Not Available

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

Showing metabocard for N-Heptanoylglycine (HMDB0013010)

MOL for HMDB0013010 (N-Heptanoylglycine)

3D MOL for HMDB0013010 (N-Heptanoylglycine)

3D SDF for HMDB0013010 (N-Heptanoylglycine)

3D-SDF for HMDB0013010 (N-Heptanoylglycine)

PDB for HMDB0013010 (N-Heptanoylglycine)

3D PDB for HMDB0013010 (N-Heptanoylglycine)

SMILES for HMDB0013010 (N-Heptanoylglycine)

INCHI for HMDB0013010 (N-Heptanoylglycine)

Structure for HMDB0013010 (N-Heptanoylglycine)

3D Structure for HMDB0013010 (N-Heptanoylglycine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra

Enzymes