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Showing metabocard for L-alpha-amino-epsilon-keto-pimelate (HMDB0304407)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 09:32:44 UTC
Update Date2021-09-24 09:32:44 UTC
HMDB IDHMDB0304407
Secondary Accession NumbersNone
Metabolite Identification
Common NameL-alpha-amino-epsilon-keto-pimelate
DescriptionL-alpha-amino-epsilon-keto-pimelate belongs to alpha amino acids and derivatives class of compounds. Those are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. L-alpha-amino-epsilon-keto-pimelate is slightly soluble (in water) and a moderately acidic compound (based on its pKa). L-alpha-amino-epsilon-keto-pimelate can be found in a number of food items such as star fruit, cottonseed, black-eyed pea, and longan, which makes L-alpha-amino-epsilon-keto-pimelate a potential biomarker for the consumption of these food products.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304407 (L-alpha-amino-epsilon-keto-pimelate)


  Mrv1533005141521452D          

 13 12  0  0  0  0            999 V2000
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7125    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    3.3809    0.0000 N   0  3  0  0  0  1  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  8 12  2  0  0  0  0
  4 13  1  0  0  0  0
M  CHG  3   2  -1  10  -1  13   1
M  RAD  1  13   2
M  END
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3D MOL for HMDB0304407 (L-alpha-amino-epsilon-keto-pimelate)

HMDB0304407
     RDKit          3D
L-alpha-amino-epsilon-keto-pimelate
 20 19  0  0  0  0  0  0  0  0999 V2000
   -1.2876   -0.9124    1.5540 N   0  0  0  0  0  1  0  0  0  0  0  0
   -1.8706   -0.0981    0.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9092    0.6584   -0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0485   -0.2191   -1.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9892   -1.0345   -0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8957   -0.2005    0.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5212    0.2683    1.6536 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2576    0.0846    0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6681   -0.3854   -1.0072 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1088    0.8685    0.8458 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.8469    0.7913    1.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6267    2.0090    1.2573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9864    0.2550    1.7326 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.3984   -0.8225   -0.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4686    1.2409   -1.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3712    1.4567    0.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6884    0.3944   -1.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743   -0.9336   -1.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5241   -1.7971    0.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6383   -1.6239   -0.9726 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  2  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
  2 11  1  0
 11 12  2  0
 11 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
M  CHG  3   1   1  10  -1  13  -1
M  RAD  1   1   2
M  END
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3D SDF for HMDB0304407 (L-alpha-amino-epsilon-keto-pimelate)


  Mrv1533005141521452D          

 13 12  0  0  0  0            999 V2000
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7125    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    3.3809    0.0000 N   0  3  0  0  0  1  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  8 12  2  0  0  0  0
  4 13  1  0  0  0  0
M  CHG  3   2  -1  10  -1  13   1
M  RAD  1  13   2
M  END
> <DATABASE_ID>
HMDB0304407

> <DATABASE_NAME>
hmdb

> <SMILES>
[N+]C(CCCC(=O)C([O-])=O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H9NO5/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4H,1-3H2,(H,10,11)(H,12,13)/q+1/p-2

> <INCHI_KEY>
SEPMYZAQBRGUCD-UHFFFAOYSA-L

> <FORMULA>
C7H7NO5

> <MOLECULAR_WEIGHT>
185.136

> <EXACT_MASS>
185.032970909

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
16.007877736691576

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1,5-dicarboxylato-5-oxopentyl)azaniumyl

> <ALOGPS_LOGP>
-1.17

> <JCHEM_LOGP>
-1.0903603812092788

> <ALOGPS_LOGS>
-1.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.001225625297865

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5359306725678934

> <JCHEM_PKA_STRONGEST_BASIC>
-9.656892874000173

> <JCHEM_POLAR_SURFACE_AREA>
120.38999999999999

> <JCHEM_REFRACTIVITY>
61.386800000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1,5-dicarboxylato-5-oxopentyl)ammonio

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0304407 (L-alpha-amino-epsilon-keto-pimelate)

HMDB0304407
     RDKit          3D
L-alpha-amino-epsilon-keto-pimelate
 20 19  0  0  0  0  0  0  0  0999 V2000
   -1.2876   -0.9124    1.5540 N   0  0  0  0  0  1  0  0  0  0  0  0
   -1.8706   -0.0981    0.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9092    0.6584   -0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0485   -0.2191   -1.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9892   -1.0345   -0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8957   -0.2005    0.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5212    0.2683    1.6536 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2576    0.0846    0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6681   -0.3854   -1.0072 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1088    0.8685    0.8458 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.8469    0.7913    1.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6267    2.0090    1.2573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9864    0.2550    1.7326 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.3984   -0.8225   -0.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4686    1.2409   -1.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3712    1.4567    0.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6884    0.3944   -1.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743   -0.9336   -1.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5241   -1.7971    0.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6383   -1.6239   -0.9726 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  2  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
  2 11  1  0
 11 12  2  0
 11 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
M  CHG  3   1   1  10  -1  13  -1
M  RAD  1   1   2
M  END
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PDB for HMDB0304407 (L-alpha-amino-epsilon-keto-pimelate)

HEADER    PROTEIN                                 14-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-15         0                                  
HETATM    1  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.596   4.771   0.000  0.00  0.00           O-1
HETATM    3  O   UNK     0       6.930   2.461   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      16.266   4.771   0.000  0.00  0.00           O-1
HETATM   11  O   UNK     0      14.932   2.461   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      13.598   6.311   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0       8.264   6.311   0.000  0.00  0.00           N+1
CONECT    1    2    3    4                                                  
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    1    5   13                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    8                                                            
CONECT   13    4                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END
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3D PDB for HMDB0304407 (L-alpha-amino-epsilon-keto-pimelate)

COMPND    HMDB0304407
HETATM    1  N1  UNL     1      -1.288  -0.912   1.554  1.00  0.00           N1+
HETATM    2  C1  UNL     1      -1.871  -0.098   0.516  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.909   0.658  -0.335  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.049  -0.219  -1.069  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.989  -1.034  -0.254  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.896  -0.200   0.564  1.00  0.00           C  
HETATM    7  O1  UNL     1       1.521   0.268   1.654  1.00  0.00           O  
HETATM    8  C6  UNL     1       3.258   0.085   0.094  1.00  0.00           C  
HETATM    9  O2  UNL     1       3.668  -0.385  -1.007  1.00  0.00           O  
HETATM   10  O3  UNL     1       4.109   0.868   0.846  1.00  0.00           O1-
HETATM   11  C7  UNL     1      -2.847   0.791   1.190  1.00  0.00           C  
HETATM   12  O4  UNL     1      -2.627   2.009   1.257  1.00  0.00           O  
HETATM   13  O5  UNL     1      -3.986   0.255   1.733  1.00  0.00           O1-
HETATM   14  H1  UNL     1      -2.398  -0.823  -0.160  1.00  0.00           H  
HETATM   15  H2  UNL     1      -1.469   1.241  -1.106  1.00  0.00           H  
HETATM   16  H3  UNL     1      -0.371   1.457   0.253  1.00  0.00           H  
HETATM   17  H4  UNL     1       0.688   0.394  -1.762  1.00  0.00           H  
HETATM   18  H5  UNL     1      -0.574  -0.934  -1.686  1.00  0.00           H  
HETATM   19  H6  UNL     1       0.524  -1.797   0.398  1.00  0.00           H  
HETATM   20  H7  UNL     1       1.638  -1.624  -0.973  1.00  0.00           H  
CONECT    1    2
CONECT    2    3   11   14
CONECT    3    4   15   16
CONECT    4    5   17   18
CONECT    5    6   19   20
CONECT    6    7    7    8
CONECT    8    9    9   10
CONECT   11   12   12   13
END
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SMILES for HMDB0304407 (L-alpha-amino-epsilon-keto-pimelate)

[N+]C(CCCC(=O)C([O-])=O)C([O-])=O
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INCHI for HMDB0304407 (L-alpha-amino-epsilon-keto-pimelate)

InChI=1S/C7H9NO5/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4H,1-3H2,(H,10,11)(H,12,13)/q+1/p-2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
L-Α-amino-ε-keto-pimelic acidGenerator
Chemical FormulaC7H7NO5
Average Molecular Weight185.136
Monoisotopic Molecular Weight185.032970909
IUPAC Name(1,5-dicarboxylato-5-oxopentyl)azaniumyl
Traditional Name(1,5-dicarboxylato-5-oxopentyl)ammonio
CAS Registry NumberNot Available
SMILES
[N+]C(CCCC(=O)C([O-])=O)C([O-])=O
InChI Identifier
InChI=1S/C7H9NO5/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4H,1-3H2,(H,10,11)(H,12,13)/q+1/p-2
InChI KeySEPMYZAQBRGUCD-UHFFFAOYSA-L
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acids and derivatives
Alternative Parents
Substituents
  • Alpha-amino acid or derivatives
  • Medium-chain keto acid
  • Amino fatty acid
  • Alpha-keto acid
  • Dicarboxylic acid or derivatives
  • Keto acid
  • Fatty acyl
  • Ketone
  • Carboxylic acid salt
  • Carboxylic acid
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Organic salt
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic anion
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
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
logP-1.2ALOGPS
logP-1.1ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)1.54ChemAxon
pKa (Strongest Basic)-9.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area120.39 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity61.39 m³·mol⁻¹ChemAxon
Polarizability16.01 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
AllCCS[M+H]+134.27932859911
AllCCS[M+H-H2O]+130.46132859911
AllCCS[M+Na]+138.85432859911
AllCCS[M+NH4]+137.83132859911
AllCCS[M-H]-126.71932859911
AllCCS[M+Na-2H]-127.32632859911
AllCCS[M+HCOO]-128.0732859911
DeepCCS[M+H]+130.05930932474
DeepCCS[M-H]-126.22730932474
DeepCCS[M-2H]-163.59230932474
DeepCCS[M+Na]+139.13230932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202210.0504 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20227.89 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1351.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid327.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid114.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid213.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid95.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid326.3 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 Acid387.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)115.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid808.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid314.9 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1012.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid222.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid301.6 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate576.4 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA214.3 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water231.2 seconds40023050

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
L-alpha-amino-epsilon-keto-pimelate,1TMS,isomer #1C[Si](C)(C)OC(=CCCC([N+])C(=O)[O-])C(=O)[O-]1622.8Semi standard non polar33892256
L-alpha-amino-epsilon-keto-pimelate,1TMS,isomer #1C[Si](C)(C)OC(=CCCC([N+])C(=O)[O-])C(=O)[O-]1566.0Standard non polar33892256
L-alpha-amino-epsilon-keto-pimelate,1TMS,isomer #1C[Si](C)(C)OC(=CCCC([N+])C(=O)[O-])C(=O)[O-]2286.4Standard polar33892256
L-alpha-amino-epsilon-keto-pimelate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=CCCC([N+])C(=O)[O-])C(=O)[O-]1862.4Semi standard non polar33892256
L-alpha-amino-epsilon-keto-pimelate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=CCCC([N+])C(=O)[O-])C(=O)[O-]1785.9Standard non polar33892256
L-alpha-amino-epsilon-keto-pimelate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=CCCC([N+])C(=O)[O-])C(=O)[O-]2372.5Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-alpha-amino-epsilon-keto-pimelate 10V, Negative-QTOFsplash10-00dl-3900000000-4d701f344b45aabb828d2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-alpha-amino-epsilon-keto-pimelate 20V, Negative-QTOFsplash10-00r6-5900000000-96f7542abc7d0417b5d22019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-alpha-amino-epsilon-keto-pimelate 40V, Negative-QTOFsplash10-0007-9400000000-a96f6d8640d7b89a999f2019-02-23Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDFDB030976
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available