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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2020-07-09 21:28:21 UTC

Update Date

2022-03-07 03:18:20 UTC

HMDB ID

HMDB0240687

Secondary Accession Numbers

None

Metabolite Identification

Common Name

8-Amino-7-oxononanoic acid

Description

8-Amino-7-oxononanoic acid, also known as kapa CPD or 7-keto-8-aminopelargonate, 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. Based on a literature review very few articles have been published on 8-Amino-7-oxononanoic acid.

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

View in JSmol View NMR Assignments View Stereo Labels

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

Chemical Formula

C₉H₁₇NO₃

Average Molecular Weight

187.2362

Monoisotopic Molecular Weight

187.120843415

IUPAC Name

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

Traditional Name

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

CAS Registry Number

682799-71-9

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

Ontology

Not Available

Urine (PMID: 22409530)

Source

Exogenous

Exogenous (HMDB: HMDB0240687)

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	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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	147.289	30932474
DeepCCS	[M-H]-	143.462	30932474
DeepCCS	[M-2H]-	180.86	30932474
DeepCCS	[M+Na]+	156.398	30932474
AllCCS	[M+H]+	144.5	32859911
AllCCS	[M+H-H2O]+	140.8	32859911
AllCCS	[M+NH4]+	148.0	32859911
AllCCS	[M+Na]+	149.0	32859911
AllCCS	[M-H]-	143.2	32859911
AllCCS	[M+Na-2H]-	144.6	32859911
AllCCS	[M+HCOO]-	146.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
8-Amino-7-oxononanoic acid	C[C@H](N)C(=O)CCCCCC(O)=O	2708.1	Standard polar	33892256
8-Amino-7-oxononanoic acid	C[C@H](N)C(=O)CCCCCC(O)=O	1586.4	Standard non polar	33892256
8-Amino-7-oxononanoic acid	C[C@H](N)C(=O)CCCCCC(O)=O	1632.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
8-Amino-7-oxononanoic acid,1TMS,isomer #1	C[C@H](N)C(=O)CCCCCC(=O)O[Si](C)(C)C	1707.3	Semi standard non polar	33892256
8-Amino-7-oxononanoic acid,1TMS,isomer #2	CC(N)=C(CCCCCC(=O)O)O[Si](C)(C)C	1807.3	Semi standard non polar	33892256
8-Amino-7-oxononanoic acid,1TMS,isomer #3	C[C@H](N)C(=CCCCCC(=O)O)O[Si](C)(C)C	1767.9	Semi standard non polar	33892256
8-Amino-7-oxononanoic acid,1TMS,isomer #4	C[C@H](N[Si](C)(C)C)C(=O)CCCCCC(=O)O	1760.1	Semi standard non polar	33892256
8-Amino-7-oxononanoic acid,2TMS,isomer #1	CC(N)=C(CCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	1875.3	Semi standard non polar	33892256
8-Amino-7-oxononanoic acid,2TMS,isomer #1	CC(N)=C(CCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	1868.9	Standard non polar	33892256
8-Amino-7-oxononanoic acid,2TMS,isomer #1	CC(N)=C(CCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2561.2	Standard polar	33892256
8-Amino-7-oxononanoic acid,2TMS,isomer #2	C[C@H](N)C(=CCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	1806.8	Semi standard non polar	33892256
8-Amino-7-oxononanoic acid,2TMS,isomer #2	C[C@H](N)C(=CCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	1826.0	Standard non polar	33892256
8-Amino-7-oxononanoic acid,2TMS,isomer #2	C[C@H](N)C(=CCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2547.5	Standard polar	33892256
8-Amino-7-oxononanoic acid,2TMS,isomer #3	C[C@H](N[Si](C)(C)C)C(=O)CCCCCC(=O)O[Si](C)(C)C	1826.8	Semi standard non polar	33892256
8-Amino-7-oxononanoic acid,2TMS,isomer #3	C[C@H](N[Si](C)(C)C)C(=O)CCCCCC(=O)O[Si](C)(C)C	1846.2	Standard non polar	33892256
8-Amino-7-oxononanoic acid,2TMS,isomer #3	C[C@H](N[Si](C)(C)C)C(=O)CCCCCC(=O)O[Si](C)(C)C	2057.7	Standard polar	33892256
8-Amino-7-oxononanoic acid,2TMS,isomer #4	CC(N[Si](C)(C)C)=C(CCCCCC(=O)O)O[Si](C)(C)C	1957.5	Semi standard non polar	33892256
8-Amino-7-oxononanoic acid,2TMS,isomer #4	CC(N[Si](C)(C)C)=C(CCCCCC(=O)O)O[Si](C)(C)C	1942.9	Standard non polar	33892256
8-Amino-7-oxononanoic acid,2TMS,isomer #4	CC(N[Si](C)(C)C)=C(CCCCCC(=O)O)O[Si](C)(C)C	2258.4	Standard polar	33892256
8-Amino-7-oxononanoic acid,2TMS,isomer #5	C[C@H](N[Si](C)(C)C)C(=CCCCCC(=O)O)O[Si](C)(C)C	1891.4	Semi standard non polar	33892256
8-Amino-7-oxononanoic acid,2TMS,isomer #5	C[C@H](N[Si](C)(C)C)C(=CCCCCC(=O)O)O[Si](C)(C)C	1846.0	Standard non polar	33892256
8-Amino-7-oxononanoic acid,2TMS,isomer #5	C[C@H](N[Si](C)(C)C)C(=CCCCCC(=O)O)O[Si](C)(C)C	2224.7	Standard polar	33892256
8-Amino-7-oxononanoic acid,2TMS,isomer #6	C[C@@H](C(=O)CCCCCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	1920.6	Semi standard non polar	33892256
8-Amino-7-oxononanoic acid,2TMS,isomer #6	C[C@@H](C(=O)CCCCCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	1891.0	Standard non polar	33892256
8-Amino-7-oxononanoic acid,2TMS,isomer #6	C[C@@H](C(=O)CCCCCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2243.9	Standard polar	33892256
8-Amino-7-oxononanoic acid,3TMS,isomer #1	CC(N[Si](C)(C)C)=C(CCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2031.1	Semi standard non polar	33892256
8-Amino-7-oxononanoic acid,3TMS,isomer #1	CC(N[Si](C)(C)C)=C(CCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	1986.8	Standard non polar	33892256
8-Amino-7-oxononanoic acid,3TMS,isomer #1	CC(N[Si](C)(C)C)=C(CCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2014.8	Standard polar	33892256
8-Amino-7-oxononanoic acid,3TMS,isomer #2	C[C@H](N[Si](C)(C)C)C(=CCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	1906.3	Semi standard non polar	33892256
8-Amino-7-oxononanoic acid,3TMS,isomer #2	C[C@H](N[Si](C)(C)C)C(=CCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	1910.4	Standard non polar	33892256
8-Amino-7-oxononanoic acid,3TMS,isomer #2	C[C@H](N[Si](C)(C)C)C(=CCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	1964.3	Standard polar	33892256
8-Amino-7-oxononanoic acid,3TMS,isomer #3	C[C@@H](C(=O)CCCCCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1961.9	Semi standard non polar	33892256
8-Amino-7-oxononanoic acid,3TMS,isomer #3	C[C@@H](C(=O)CCCCCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1962.9	Standard non polar	33892256
8-Amino-7-oxononanoic acid,3TMS,isomer #3	C[C@@H](C(=O)CCCCCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1979.9	Standard polar	33892256
8-Amino-7-oxononanoic acid,3TMS,isomer #4	CC(=C(CCCCCC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2112.9	Semi standard non polar	33892256
8-Amino-7-oxononanoic acid,3TMS,isomer #4	CC(=C(CCCCCC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2007.7	Standard non polar	33892256
8-Amino-7-oxononanoic acid,3TMS,isomer #4	CC(=C(CCCCCC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2146.7	Standard polar	33892256
8-Amino-7-oxononanoic acid,3TMS,isomer #5	C[C@@H](C(=CCCCCC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2080.6	Semi standard non polar	33892256
8-Amino-7-oxononanoic acid,3TMS,isomer #5	C[C@@H](C(=CCCCCC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1958.6	Standard non polar	33892256
8-Amino-7-oxononanoic acid,3TMS,isomer #5	C[C@@H](C(=CCCCCC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2140.1	Standard polar	33892256
8-Amino-7-oxononanoic acid,4TMS,isomer #1	CC(=C(CCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2129.3	Semi standard non polar	33892256
8-Amino-7-oxononanoic acid,4TMS,isomer #1	CC(=C(CCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2037.1	Standard non polar	33892256
8-Amino-7-oxononanoic acid,4TMS,isomer #1	CC(=C(CCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1929.6	Standard polar	33892256
8-Amino-7-oxononanoic acid,4TMS,isomer #2	C[C@@H](C(=CCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2080.6	Semi standard non polar	33892256
8-Amino-7-oxononanoic acid,4TMS,isomer #2	C[C@@H](C(=CCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2010.5	Standard non polar	33892256
8-Amino-7-oxononanoic acid,4TMS,isomer #2	C[C@@H](C(=CCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1913.9	Standard polar	33892256
8-Amino-7-oxononanoic acid,1TBDMS,isomer #1	C[C@H](N)C(=O)CCCCCC(=O)O[Si](C)(C)C(C)(C)C	1936.7	Semi standard non polar	33892256
8-Amino-7-oxononanoic acid,1TBDMS,isomer #2	CC(N)=C(CCCCCC(=O)O)O[Si](C)(C)C(C)(C)C	2067.9	Semi standard non polar	33892256
8-Amino-7-oxononanoic acid,1TBDMS,isomer #3	C[C@H](N)C(=CCCCCC(=O)O)O[Si](C)(C)C(C)(C)C	2019.1	Semi standard non polar	33892256
8-Amino-7-oxononanoic acid,1TBDMS,isomer #4	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)CCCCCC(=O)O	2008.8	Semi standard non polar	33892256
8-Amino-7-oxononanoic acid,2TBDMS,isomer #1	CC(N)=C(CCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2357.7	Semi standard non polar	33892256
8-Amino-7-oxononanoic acid,2TBDMS,isomer #1	CC(N)=C(CCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2275.0	Standard non polar	33892256
8-Amino-7-oxononanoic acid,2TBDMS,isomer #1	CC(N)=C(CCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2642.8	Standard polar	33892256
8-Amino-7-oxononanoic acid,2TBDMS,isomer #2	C[C@H](N)C(=CCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2252.8	Semi standard non polar	33892256
8-Amino-7-oxononanoic acid,2TBDMS,isomer #2	C[C@H](N)C(=CCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2231.8	Standard non polar	33892256
8-Amino-7-oxononanoic acid,2TBDMS,isomer #2	C[C@H](N)C(=CCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2609.8	Standard polar	33892256
8-Amino-7-oxononanoic acid,2TBDMS,isomer #3	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)CCCCCC(=O)O[Si](C)(C)C(C)(C)C	2289.6	Semi standard non polar	33892256
8-Amino-7-oxononanoic acid,2TBDMS,isomer #3	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)CCCCCC(=O)O[Si](C)(C)C(C)(C)C	2260.8	Standard non polar	33892256
8-Amino-7-oxononanoic acid,2TBDMS,isomer #3	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)CCCCCC(=O)O[Si](C)(C)C(C)(C)C	2274.6	Standard polar	33892256
8-Amino-7-oxononanoic acid,2TBDMS,isomer #4	CC(N[Si](C)(C)C(C)(C)C)=C(CCCCCC(=O)O)O[Si](C)(C)C(C)(C)C	2450.4	Semi standard non polar	33892256
8-Amino-7-oxononanoic acid,2TBDMS,isomer #4	CC(N[Si](C)(C)C(C)(C)C)=C(CCCCCC(=O)O)O[Si](C)(C)C(C)(C)C	2253.4	Standard non polar	33892256
8-Amino-7-oxononanoic acid,2TBDMS,isomer #4	CC(N[Si](C)(C)C(C)(C)C)=C(CCCCCC(=O)O)O[Si](C)(C)C(C)(C)C	2409.9	Standard polar	33892256
8-Amino-7-oxononanoic acid,2TBDMS,isomer #5	C[C@H](N[Si](C)(C)C(C)(C)C)C(=CCCCCC(=O)O)O[Si](C)(C)C(C)(C)C	2360.4	Semi standard non polar	33892256
8-Amino-7-oxononanoic acid,2TBDMS,isomer #5	C[C@H](N[Si](C)(C)C(C)(C)C)C(=CCCCCC(=O)O)O[Si](C)(C)C(C)(C)C	2210.8	Standard non polar	33892256
8-Amino-7-oxononanoic acid,2TBDMS,isomer #5	C[C@H](N[Si](C)(C)C(C)(C)C)C(=CCCCCC(=O)O)O[Si](C)(C)C(C)(C)C	2379.1	Standard polar	33892256
8-Amino-7-oxononanoic acid,2TBDMS,isomer #6	C[C@@H](C(=O)CCCCCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2370.2	Semi standard non polar	33892256
8-Amino-7-oxononanoic acid,2TBDMS,isomer #6	C[C@@H](C(=O)CCCCCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2316.4	Standard non polar	33892256
8-Amino-7-oxononanoic acid,2TBDMS,isomer #6	C[C@@H](C(=O)CCCCCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2366.9	Standard polar	33892256
8-Amino-7-oxononanoic acid,3TBDMS,isomer #1	CC(N[Si](C)(C)C(C)(C)C)=C(CCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2721.4	Semi standard non polar	33892256
8-Amino-7-oxononanoic acid,3TBDMS,isomer #1	CC(N[Si](C)(C)C(C)(C)C)=C(CCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2508.2	Standard non polar	33892256
8-Amino-7-oxononanoic acid,3TBDMS,isomer #1	CC(N[Si](C)(C)C(C)(C)C)=C(CCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2381.5	Standard polar	33892256
8-Amino-7-oxononanoic acid,3TBDMS,isomer #2	C[C@H](N[Si](C)(C)C(C)(C)C)C(=CCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2583.9	Semi standard non polar	33892256
8-Amino-7-oxononanoic acid,3TBDMS,isomer #2	C[C@H](N[Si](C)(C)C(C)(C)C)C(=CCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2463.4	Standard non polar	33892256
8-Amino-7-oxononanoic acid,3TBDMS,isomer #2	C[C@H](N[Si](C)(C)C(C)(C)C)C(=CCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2329.6	Standard polar	33892256
8-Amino-7-oxononanoic acid,3TBDMS,isomer #3	C[C@@H](C(=O)CCCCCC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2662.9	Semi standard non polar	33892256
8-Amino-7-oxononanoic acid,3TBDMS,isomer #3	C[C@@H](C(=O)CCCCCC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2545.2	Standard non polar	33892256
8-Amino-7-oxononanoic acid,3TBDMS,isomer #3	C[C@@H](C(=O)CCCCCC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2317.9	Standard polar	33892256
8-Amino-7-oxononanoic acid,3TBDMS,isomer #4	CC(=C(CCCCCC(=O)O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2782.8	Semi standard non polar	33892256
8-Amino-7-oxononanoic acid,3TBDMS,isomer #4	CC(=C(CCCCCC(=O)O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2541.5	Standard non polar	33892256
8-Amino-7-oxononanoic acid,3TBDMS,isomer #4	CC(=C(CCCCCC(=O)O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2431.5	Standard polar	33892256
8-Amino-7-oxononanoic acid,3TBDMS,isomer #5	C[C@@H](C(=CCCCCC(=O)O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2751.7	Semi standard non polar	33892256
8-Amino-7-oxononanoic acid,3TBDMS,isomer #5	C[C@@H](C(=CCCCCC(=O)O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2514.4	Standard non polar	33892256
8-Amino-7-oxononanoic acid,3TBDMS,isomer #5	C[C@@H](C(=CCCCCC(=O)O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2410.2	Standard polar	33892256
8-Amino-7-oxononanoic acid,4TBDMS,isomer #1	CC(=C(CCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3022.3	Semi standard non polar	33892256
8-Amino-7-oxononanoic acid,4TBDMS,isomer #1	CC(=C(CCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2741.6	Standard non polar	33892256
8-Amino-7-oxononanoic acid,4TBDMS,isomer #1	CC(=C(CCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2398.7	Standard polar	33892256
8-Amino-7-oxononanoic acid,4TBDMS,isomer #2	C[C@@H](C(=CCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2985.2	Semi standard non polar	33892256
8-Amino-7-oxononanoic acid,4TBDMS,isomer #2	C[C@@H](C(=CCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2726.3	Standard non polar	33892256
8-Amino-7-oxononanoic acid,4TBDMS,isomer #2	C[C@@H](C(=CCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2355.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Amino-7-oxononanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9100000000-17c3ede7bedfb36ba628	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Amino-7-oxononanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Amino-7-oxononanoic acid 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 - 8-Amino-7-oxononanoic acid 10V, Positive-QTOF	splash10-0079-0900000000-7299db71841dc4dc5529	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Amino-7-oxononanoic acid 20V, Positive-QTOF	splash10-0fmu-4900000000-de2b283618a0d223a934	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Amino-7-oxononanoic acid 40V, Positive-QTOF	splash10-052f-9200000000-1e99aeac11097b2ba552	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Amino-7-oxononanoic acid 10V, Negative-QTOF	splash10-000i-1900000000-b0b5608bd09c38b551a7	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Amino-7-oxononanoic acid 20V, Negative-QTOF	splash10-000l-4900000000-86e3be1a6e42b5b7041d	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Amino-7-oxononanoic acid 40V, Negative-QTOF	splash10-0aor-9200000000-53c930adb1a14ac4ba52	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Amino-7-oxononanoic acid 10V, Negative-QTOF	splash10-00kr-0900000000-b51fbb9e5982cf12cd89	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Amino-7-oxononanoic acid 20V, Negative-QTOF	splash10-00ku-3900000000-1de294df248df4c82b7d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Amino-7-oxononanoic acid 40V, Negative-QTOF	splash10-002g-9300000000-da261818c844890b4341	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Amino-7-oxononanoic acid 10V, Positive-QTOF	splash10-0079-2900000000-31c618e866f27d686d03	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Amino-7-oxononanoic acid 20V, Positive-QTOF	splash10-00kg-9300000000-8dd2f227da5cc07761b6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Amino-7-oxononanoic acid 40V, Positive-QTOF	splash10-05mo-9100000000-cae8e352eadd3f54b8f0	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	22409530	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

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

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

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 8-Amino-7-oxononanoic acid (HMDB0240687)

MOL for HMDB0240687 (8-Amino-7-oxononanoic acid)

3D MOL for HMDB0240687 (8-Amino-7-oxononanoic acid)

3D SDF for HMDB0240687 (8-Amino-7-oxononanoic acid)

3D-SDF for HMDB0240687 (8-Amino-7-oxononanoic acid)

PDB for HMDB0240687 (8-Amino-7-oxononanoic acid)

3D PDB for HMDB0240687 (8-Amino-7-oxononanoic acid)

SMILES for HMDB0240687 (8-Amino-7-oxononanoic acid)

INCHI for HMDB0240687 (8-Amino-7-oxononanoic acid)

Structure for HMDB0240687 (8-Amino-7-oxononanoic acid)

3D Structure for HMDB0240687 (8-Amino-7-oxononanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra