MiMeDB: Showing metabocard for (S)-8-amino-7-oxononanoic acid (MMDBc0054107)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-05 22:53:11 UTC

Update Date

2022-09-01 02:27:17 UTC

Metabolite ID

MMDBc0054107

Metabolite Identification

Common Name

(S)-8-amino-7-oxononanoic acid

Description

8-Amino-7-oxononanoic acid, also known as 7-keto-8-aminopelargonic acid (7-KAP) or KAPA, belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. 8-Amino-7-oxononanoic acid has been identified in urine (PMID: 22409530 ).

Structure

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

HMDB0240687
     RDKit          3D
8-Amino-7-oxononanoic acid
 30 29  0  0  0  0  0  0  0  0999 V2000
   -3.4802   -1.2747   -0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4758    0.0561    0.4711 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6604    0.8275    0.1458 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2555    0.8027    0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3693    1.8915   -0.4706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9471    0.1838    0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2103    1.0450   -0.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760    0.2502    0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7111    0.9655   -0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9143    0.1385    0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9513   -1.1420   -0.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1284   -1.5302   -1.3894 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9982   -2.0259   -0.2226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3562   -2.1348    0.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6956   -1.3899   -0.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4577   -1.3864   -0.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4980   -0.1316    1.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4446    1.8370    0.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4465    0.4679    0.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8895   -0.7546   -0.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7682   -0.0418    1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1993    1.1631   -1.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2224    2.0412    0.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5301    0.1166    1.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3634   -0.7592   -0.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7977    1.9161    0.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7423    1.1900   -1.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8626    0.7342    0.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9262   -0.0846    1.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7109   -2.9713    0.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  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  1
  3 18  1  0
  3 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 13 30  1  0
M  END

HMDB0240687
     RDKit          3D
8-Amino-7-oxononanoic acid
 30 29  0  0  0  0  0  0  0  0999 V2000
   -3.4802   -1.2747   -0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4758    0.0561    0.4711 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6604    0.8275    0.1458 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2555    0.8027    0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3693    1.8915   -0.4706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9471    0.1838    0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2103    1.0450   -0.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760    0.2502    0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7111    0.9655   -0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9143    0.1385    0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9513   -1.1420   -0.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1284   -1.5302   -1.3894 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9982   -2.0259   -0.2226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3562   -2.1348    0.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6956   -1.3899   -0.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4577   -1.3864   -0.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4980   -0.1316    1.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4446    1.8370    0.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4465    0.4679    0.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8895   -0.7546   -0.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7682   -0.0418    1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1993    1.1631   -1.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2224    2.0412    0.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5301    0.1166    1.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3634   -0.7592   -0.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7977    1.9161    0.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7423    1.1900   -1.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8626    0.7342    0.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9262   -0.0846    1.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7109   -2.9713    0.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  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  1
  3 18  1  0
  3 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 13 30  1  0
M  END

HEADER    PROTEIN                                 09-JUL-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-JUL-20         0                                  
HETATM    1  C   UNK     0    8672.9428670.528   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8674.2778671.297   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8671.6088671.297   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8675.6118670.528   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0    8674.2778672.838   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0    8670.2758670.528   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8676.9468671.297   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0    8675.6118668.988   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0    8668.9408671.297   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8667.6048670.528   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8666.2728671.297   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0    8664.9368670.528   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0    8666.2728672.838   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4    5                                                  
CONECT    3    1    6                                                       
CONECT    4    2    7    8                                                  
CONECT    5    2                                                            
CONECT    6    3    9                                                       
CONECT    7    4                                                            
CONECT    8    4                                                            
CONECT    9    6   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

COMPND    HMDB0240687
HETATM    1  C1  UNL     1      -3.480  -1.275  -0.211  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.476   0.056   0.471  1.00  0.00           C  
HETATM    3  N1  UNL     1      -4.660   0.828   0.146  1.00  0.00           N  
HETATM    4  C3  UNL     1      -2.256   0.803   0.059  1.00  0.00           C  
HETATM    5  O1  UNL     1      -2.369   1.892  -0.471  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.947   0.184   0.313  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.210   1.045  -0.152  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.476   0.250   0.190  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.711   0.965  -0.207  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.914   0.138   0.155  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.951  -1.142  -0.536  1.00  0.00           C  
HETATM   12  O2  UNL     1       3.128  -1.530  -1.389  1.00  0.00           O  
HETATM   13  O3  UNL     1       4.998  -2.026  -0.223  1.00  0.00           O  
HETATM   14  H1  UNL     1      -3.356  -2.135   0.497  1.00  0.00           H  
HETATM   15  H2  UNL     1      -2.696  -1.390  -0.986  1.00  0.00           H  
HETATM   16  H3  UNL     1      -4.458  -1.386  -0.727  1.00  0.00           H  
HETATM   17  H4  UNL     1      -3.498  -0.132   1.573  1.00  0.00           H  
HETATM   18  H5  UNL     1      -4.445   1.837   0.303  1.00  0.00           H  
HETATM   19  H6  UNL     1      -5.447   0.468   0.713  1.00  0.00           H  
HETATM   20  H7  UNL     1      -0.890  -0.755  -0.290  1.00  0.00           H  
HETATM   21  H8  UNL     1      -0.768  -0.042   1.384  1.00  0.00           H  
HETATM   22  H9  UNL     1       0.199   1.163  -1.259  1.00  0.00           H  
HETATM   23  H10 UNL     1       0.222   2.041   0.290  1.00  0.00           H  
HETATM   24  H11 UNL     1       1.530   0.117   1.313  1.00  0.00           H  
HETATM   25  H12 UNL     1       1.363  -0.759  -0.210  1.00  0.00           H  
HETATM   26  H13 UNL     1       2.798   1.916   0.381  1.00  0.00           H  
HETATM   27  H14 UNL     1       2.742   1.190  -1.303  1.00  0.00           H  
HETATM   28  H15 UNL     1       4.863   0.734   0.021  1.00  0.00           H  
HETATM   29  H16 UNL     1       3.926  -0.085   1.266  1.00  0.00           H  
HETATM   30  H17 UNL     1       4.711  -2.971   0.004  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    4   17
CONECT    3   18   19
CONECT    4    5    5    6
CONECT    6    7   20   21
CONECT    7    8   22   23
CONECT    8    9   24   25
CONECT    9   10   26   27
CONECT   10   11   28   29
CONECT   11   12   12   13
CONECT   13   30
END

HMDB0240687
     RDKit          3D
8-Amino-7-oxononanoic acid
 30 29  0  0  0  0  0  0  0  0999 V2000
   -3.4802   -1.2747   -0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4758    0.0561    0.4711 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6604    0.8275    0.1458 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2555    0.8027    0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3693    1.8915   -0.4706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9471    0.1838    0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2103    1.0450   -0.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760    0.2502    0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7111    0.9655   -0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9143    0.1385    0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9513   -1.1420   -0.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1284   -1.5302   -1.3894 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9982   -2.0259   -0.2226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3562   -2.1348    0.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6956   -1.3899   -0.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4577   -1.3864   -0.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4980   -0.1316    1.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4446    1.8370    0.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4465    0.4679    0.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8895   -0.7546   -0.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7682   -0.0418    1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1993    1.1631   -1.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2224    2.0412    0.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5301    0.1166    1.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3634   -0.7592   -0.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7977    1.9161    0.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7423    1.1900   -1.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8626    0.7342    0.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9262   -0.0846    1.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7109   -2.9713    0.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  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  1
  3 18  1  0
  3 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 13 30  1  0
M  END

Synonyms

Value	Source
8-Amino-7-oxononanoate	Generator
7-Keto-8-aminopelargonate	HMDB
KAPA CPD	HMDB
7-Keto-8-aminopelargonic acid	HMDB
(8S)-8-Amino-7-oxononanoate	HMDB
(8S)-8-Amino-7-oxononanoic acid	HMDB
7-KAP	HMDB
7-oxo-8-Aminopelargonic acid	HMDB
8-Amino-7-ketopelargonic acid	HMDB
KAPA	HMDB
8-Amino-7-oxononanoic acid	MeSH

Molecular Formula

C₉H₁₇NO₃

Average Mass

187.2362

Monoisotopic Mass

187.120843415

IUPAC Name

(8S)-8-amino-7-oxononanoic acid

Traditional Name

(8S)-8-amino-7-oxononanoic acid

CAS Registry Number

Not Available

SMILES

C[C@H](N)C(=O)CCCCCC(O)=O

InChI Identifier

InChI=1S/C9H17NO3/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7H,2-6,10H2,1H3,(H,12,13)/t7-/m0/s1

InChI Key

GUAHPAJOXVYFON-ZETCQYMHSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Medium-chain fatty acids

Alternative Parents

Substituents

Medium-chain fatty acid
Amino fatty acid
Branched fatty acid
Methyl-branched fatty acid
Alpha-aminoketone
Amino acid
Amino acid or derivatives
Ketone
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxygen compound
Organonitrogen compound
Primary aliphatic amine
Organooxygen compound
Primary amine
Organic nitrogen compound
Carbonyl group
Amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	3.84 g/L	ALOGPS
logP	-2	ALOGPS
logP	-1.3	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	4.45	ChemAxon
pKa (Strongest Basic)	8.08	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	80.39 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	48.74 m³·mol⁻¹	ChemAxon
Polarizability	20.5 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9100000000-17c3ede7bedfb36ba628	2017-08-28	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0079-0900000000-7299db71841dc4dc5529	2017-07-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fmu-4900000000-de2b283618a0d223a934	2017-07-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9200000000-1e99aeac11097b2ba552	2017-07-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-1900000000-b0b5608bd09c38b551a7	2017-07-26	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000l-4900000000-86e3be1a6e42b5b7041d	2017-07-26	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0aor-9200000000-53c930adb1a14ac4ba52	2017-07-26	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00kr-0900000000-b51fbb9e5982cf12cd89	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00ku-3900000000-1de294df248df4c82b7d	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-002g-9300000000-da261818c844890b4341	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0079-2900000000-31c618e866f27d686d03	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kg-9300000000-8dd2f227da5cc07761b6	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05mo-9100000000-cae8e352eadd3f54b8f0	2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-25	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank
Acylcarnitine (8S)-8-amino-7-oxononanoylcarnitine

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0013580	(S)-8-amino-7-oxononanoic acid	(7R,8S)-7,8-diammoniononanoic acid	Adenosylmethionine-8-amino-7-oxononanoate aminotransferase	Amine group addition	RHEA	34755880
MMDBr0014639	(S)-8-amino-7-oxononanoic acid	(7R,8S)-7,8-diammoniononanoic acid	L-Lysine--8-amino-7-oxononanoate transaminase	Transfer of amino group	RHEA	34755880
MMDBr0018044	L-Alanine	Carbon dioxide	8-amino-7-oxononanoate synthase	Synthesis	PathBank	31602464
MMDBr0018045	S-Adenosylmethionine	7,8-Diaminononanoate	Adenosylmethionine-8-amino-7-oxononanoate aminotransferase	Amine group addition	PathBank	31602464
MMDBr0025050	Hydrogen Ion	Carbon dioxide	Putative 8-amino-7-oxononanoate synthase	Ligation; Synthesis	RHEA	34755880
MMDBr0025814	Carbon dioxide	Hydrogen Ion	(S)-8-amino-7-oxononanoate synthase BioU	Synthesis	RHEA	34755880
MMDBr0025815	Carbon dioxide	Hydrogen Ion	(S)-8-amino-7-oxononanoate synthase BioU	Synthesis	RHEA	34755880
MMDBr0025816	Hydrogen Ion	Water	(S)-8-amino-7-oxononanoate synthase BioU	Synthesis	RHEA	34755880
MMDBr0025817	Hydrogen Ion	Water	(S)-8-amino-7-oxononanoate synthase BioU	Synthesis	RHEA	34755880
MMDBr0025820	Hydrogen Ion	Water	(S)-8-amino-7-oxononanoate synthase BioU	Synthesis	RHEA	34755880
MMDBr0025821	Hydrogen Ion	Water	(S)-8-amino-7-oxononanoate synthase BioU	Synthesis	RHEA	34755880

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites
Bacteria	Firmicutes	5	Human ; Human feces
Bacteria	Aquificae	1
Bacteria	Proteobacteria	13	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool
Bacteria	Actinobacteria	6	Cattle ; Human
Archaea/Archaea	Euryarchaeota	1
Bacteria/NULL	Proteobacteria	1	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool
Bacteria	Cyanobacteria	1
Eukaryota/Fungi	Ascomycota	2
Bacteria	Bacteroidetes	5	Human feces; Human ; Pig

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Urine	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	22409530
Human Blood	Detected but not Quantified									HMDB

External Links

HMDB ID

HMDB0240687

DrugBank ID

DB02274

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

395028

KEGG Compound ID

C01092

BioCyc ID

8-AMINO-7-OXONONANOATE

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

448124

PDB ID

Not Available

ChEBI ID

149468

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Zhang T, Creek DJ, Barrett MP, Blackburn G, Watson DG: Evaluation of coupling reversed phase, aqueous normal phase, and hydrophilic interaction liquid chromatography with Orbitrap mass spectrometry for metabolomic studies of human urine. Anal Chem. 2012 Feb 21;84(4):1994-2001. doi: 10.1021/ac2030738. Epub 2012 Feb 1. [PubMed:22409530 ]

Showing metabocard for (S)-8-amino-7-oxononanoic acid (MMDBc0054107)

MOL for #<Metabolite:0x00007fe2a40dcd00>

3D MOL for #<Metabolite:0x00007fe2a40dcd00>

3D SDF for #<Metabolite:0x00007fe2a40dcd00>

3D-SDF for #<Metabolite:0x00007fe2a40dcd00>

PDB for #<Metabolite:0x00007fe2a40dcd00>

3D PDB for #<Metabolite:0x00007fe2a40dcd00>

SMILES for #<Metabolite:0x00007fe2a40dcd00>

INCHI for #<Metabolite:0x00007fe2a40dcd00>

Structure for #<Metabolite:0x00007fe2a40dcd00>

3D Structure for #<Metabolite:0x00007fe2a40dcd00>