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Showing metabocard for 2-Aminoadipic acid (HMDB0302754)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-23 20:24:59 UTC
Update Date2022-09-22 18:34:37 UTC
HMDB IDHMDB0302754
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Aminoadipic acid
DescriptionAminoadipic acid, also known as a-aminoadipate or Aad, belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Aminoadipic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Aminoadipic acid exists in all eukaryotes, ranging from yeast to humans. Within humans, aminoadipic acid participates in a number of enzymatic reactions. In particular, aminoadipic acid can be biosynthesized from allysine; which is mediated by the enzyme Alpha-aminoadipic semialdehyde dehydrogenase. In addition, aminoadipic acid and oxoglutaric acid can be converted into oxoadipic acid and L-glutamic acid; which is catalyzed by the enzyme kynurenine/alpha-aminoadipate aminotransferase, mitochondrial. In humans, aminoadipic acid is involved in the metabolic disorder called 2-aminoadipic 2-oxoadipic aciduria. Outside of the human body, Aminoadipic acid is found, on average, in the highest concentration within a few different foods, such as wheats, milk (cow), and ryes and in a lower concentration in dills, garden onions, and white cabbages. Aminoadipic acid has also been detected, but not quantified in, several different foods, such as barley, cow milks, cow milks, cow milks, and cow milks. This could make aminoadipic acid a potential biomarker for the consumption of these foods. Aminoadipic acid is a potentially toxic compound. Aminoadipic acid, with regard to humans, has been found to be associated with several diseases such as alpha-aminoadipic and alpha-ketoadipic aciduria, colorectal cancer, metastatic melanoma, and eosinophilic esophagitis; aminoadipic acid has also been linked to the inborn metabolic disorder 2-ketoadipic acidemia.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302754 (2-Aminoadipic acid)


  Mrv1652306222023462D          

 11 10  0  0  0  0            999 V2000
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  6  1  0  0  0  0
M  END
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3D MOL for HMDB0302754 (2-Aminoadipic acid)

HMDB0302754
     RDKit          3D
2-Aminoadipic acid
 22 21  0  0  0  0  0  0  0  0999 V2000
   -2.2016   -1.7998   -0.1644 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5388   -0.6279    0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0521   -0.7422    0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6301    0.4529    0.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1488    0.3322    0.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6376    0.2138   -0.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5687   -0.8772   -1.1691 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1813    1.3060   -1.2114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1184    0.5672   -0.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8752    1.7391    0.1374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0064    0.4161   -1.3047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8906   -1.9787   -1.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2298   -1.6167   -0.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7887   -0.6325    1.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2447   -1.6933    0.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2678   -0.7963   -0.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3243    1.3855    0.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3826    0.5430    1.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5635    1.2574    1.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4529   -0.5105    1.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8150    1.8908   -0.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5159    1.1713   -1.7055 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
  2  9  1  0
  9 10  2  0
  9 11  1  0
  1 12  1  0
  1 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
  8 21  1  0
 11 22  1  0
M  END
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3D SDF for HMDB0302754 (2-Aminoadipic acid)


  Mrv1652306222023462D          

 11 10  0  0  0  0            999 V2000
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302754

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CCCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)

> <INCHI_KEY>
OYIFNHCXNCRBQI-UHFFFAOYSA-N

> <FORMULA>
C6H11NO4

> <MOLECULAR_WEIGHT>
161.1558

> <EXACT_MASS>
161.068807845

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
15.532104669860384

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-aminohexanedioic acid

> <ALOGPS_LOGP>
-3.43

> <JCHEM_LOGP>
-2.799617140954382

> <ALOGPS_LOGS>
-0.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.417593887349682

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0144306715382783

> <JCHEM_PKA_STRONGEST_BASIC>
9.527030049222708

> <JCHEM_POLAR_SURFACE_AREA>
100.61999999999999

> <JCHEM_REFRACTIVITY>
35.8887

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.27e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aminoadipic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0302754 (2-Aminoadipic acid)

HMDB0302754
     RDKit          3D
2-Aminoadipic acid
 22 21  0  0  0  0  0  0  0  0999 V2000
   -2.2016   -1.7998   -0.1644 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5388   -0.6279    0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0521   -0.7422    0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6301    0.4529    0.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1488    0.3322    0.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6376    0.2138   -0.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5687   -0.8772   -1.1691 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1813    1.3060   -1.2114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1184    0.5672   -0.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8752    1.7391    0.1374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0064    0.4161   -1.3047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8906   -1.9787   -1.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2298   -1.6167   -0.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7887   -0.6325    1.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2447   -1.6933    0.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2678   -0.7963   -0.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3243    1.3855    0.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3826    0.5430    1.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5635    1.2574    1.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4529   -0.5105    1.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8150    1.8908   -0.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5159    1.1713   -1.7055 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
  2  9  1  0
  9 10  2  0
  9 11  1  0
  1 12  1  0
  1 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
  8 21  1  0
 11 22  1  0
M  END
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PDB for HMDB0302754 (2-Aminoadipic acid)

HEADER    PROTEIN                                 22-JUN-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUN-20         0                                  
HETATM    1  C   UNK     0       4.207   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.541   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.875   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.206   0.770   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       1.540  -1.540   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0       8.208   0.770   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       6.875  -1.540   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -1.127   0.000   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.206   2.310   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6    7                                                  
CONECT    5    3    8    9                                                  
CONECT    6    4   10   11                                                  
CONECT    7    4                                                            
CONECT    8    5                                                            
CONECT    9    5                                                            
CONECT   10    6                                                            
CONECT   11    6                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0302754 (2-Aminoadipic acid)

COMPND    HMDB0302754
HETATM    1  N1  UNL     1      -2.202  -1.800  -0.164  1.00  0.00           N  
HETATM    2  C1  UNL     1      -1.539  -0.628   0.409  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.052  -0.742   0.300  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.630   0.453   0.894  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.149   0.332   0.812  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.638   0.214  -0.564  1.00  0.00           C  
HETATM    7  O1  UNL     1       2.569  -0.877  -1.169  1.00  0.00           O  
HETATM    8  O2  UNL     1       3.181   1.306  -1.211  1.00  0.00           O  
HETATM    9  C6  UNL     1      -2.118   0.567  -0.223  1.00  0.00           C  
HETATM   10  O3  UNL     1      -1.875   1.739   0.137  1.00  0.00           O  
HETATM   11  O4  UNL     1      -3.006   0.416  -1.305  1.00  0.00           O  
HETATM   12  H1  UNL     1      -1.891  -1.979  -1.138  1.00  0.00           H  
HETATM   13  H2  UNL     1      -3.230  -1.617  -0.093  1.00  0.00           H  
HETATM   14  H3  UNL     1      -1.789  -0.633   1.505  1.00  0.00           H  
HETATM   15  H4  UNL     1       0.245  -1.693   0.798  1.00  0.00           H  
HETATM   16  H5  UNL     1       0.268  -0.796  -0.774  1.00  0.00           H  
HETATM   17  H6  UNL     1       0.324   1.385   0.368  1.00  0.00           H  
HETATM   18  H7  UNL     1       0.383   0.543   1.970  1.00  0.00           H  
HETATM   19  H8  UNL     1       2.563   1.257   1.267  1.00  0.00           H  
HETATM   20  H9  UNL     1       2.453  -0.510   1.457  1.00  0.00           H  
HETATM   21  H10 UNL     1       3.815   1.891  -0.676  1.00  0.00           H  
HETATM   22  H11 UNL     1      -3.516   1.171  -1.705  1.00  0.00           H  
CONECT    1    2   12   13
CONECT    2    3    9   14
CONECT    3    4   15   16
CONECT    4    5   17   18
CONECT    5    6   19   20
CONECT    6    7    7    8
CONECT    8   21
CONECT    9   10   10   11
CONECT   11   22
END
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SMILES for HMDB0302754 (2-Aminoadipic acid)

NC(CCCC(O)=O)C(O)=O
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INCHI for HMDB0302754 (2-Aminoadipic acid)

InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(+/-)-2-aminoadipic acidChEBI
AadChEBI
alpha-Aminoadipic acidChEBI
DL-2-Aminoadipic acidChEBI
DL-2-Aminohexanedioic acidChEBI
DL-alpha-Aminoadipic acidChEBI
(+/-)-2-aminoadipateGenerator
a-AminoadipateGenerator
a-Aminoadipic acidGenerator
alpha-AminoadipateGenerator
Α-aminoadipateGenerator
Α-aminoadipic acidGenerator
DL-2-AminoadipateGenerator
DL-2-AminohexanedioateGenerator
DL-a-AminoadipateGenerator
DL-a-Aminoadipic acidGenerator
DL-alpha-AminoadipateGenerator
DL-Α-aminoadipateGenerator
DL-Α-aminoadipic acidGenerator
AminoadipateGenerator
2 Aminoadipic acidMeSH
2 Aminohexanedioic acidMeSH
2-Aminoadipic acidMeSH
Acid, 2 aminoadipicMeSH
Acid, 2-aminoadipicMeSH
Acid, 2-aminohexanedioicMeSH
Acid, alpha-aminoadipicMeSH
Aminoadipic acid, 2MeSH
alpha Aminoadipic acidMeSH
2-AminoadipateHMDB
alpha-amino-Adipic acidHMDB
L-2-AminoadipateHMDB
L-2-Aminoadipic acidHMDB
L-2-AminohexanedioateHMDB
L-2-Aminohexanedioic acidHMDB
L-alpha-AminoadipateHMDB
L-alpha-Aminoadipic acidHMDB
2-Aminohexanedioic acidMeSH, HMDB
Chemical FormulaC6H11NO4
Average Molecular Weight161.1558
Monoisotopic Molecular Weight161.068807845
IUPAC Name2-aminohexanedioic acid
Traditional Nameaminoadipic acid
CAS Registry NumberNot Available
SMILES
NC(CCCC(O)=O)C(O)=O
InChI Identifier
InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)
InChI KeyOYIFNHCXNCRBQI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acids
Alternative Parents
Substituents
  • Alpha-amino acid
  • Medium-chain fatty acid
  • Amino fatty acid
  • Dicarboxylic acid or derivatives
  • Fatty acid
  • Fatty acyl
  • Amino acid
  • Carboxylic acid
  • Organic oxide
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Organopnictogen compound
  • Carbonyl group
  • Organic oxygen compound
  • Amine
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
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-3.4ALOGPS
logP-2.8ChemAxon
logS-0.69ALOGPS
pKa (Strongest Acidic)2.01ChemAxon
pKa (Strongest Basic)9.53ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area100.62 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity35.89 m³·mol⁻¹ChemAxon
Polarizability15.53 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]+136.40132859911
AllCCS[M+H-H2O]+132.48532859911
AllCCS[M+Na]+141.09832859911
AllCCS[M+NH4]+140.04732859911
AllCCS[M-H]-130.97432859911
AllCCS[M+Na-2H]-132.75432859911
AllCCS[M+HCOO]-134.7732859911
DeepCCS[M+H]+129.25130932474
DeepCCS[M-H]-126.12330932474
DeepCCS[M-2H]-163.0530932474
DeepCCS[M+Na]+137.94630932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20229.3472 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20228.04 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid511.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid299.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid48.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid176.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid62.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid271.4 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid225.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)811.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid593.2 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid37.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid675.4 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid175.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid226.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate806.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA490.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water478.3 seconds40023050

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Aminoadipic acid,3TMS,isomer #1C[Si](C)(C)NC(CCCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C1721.4Semi standard non polar33892256
2-Aminoadipic acid,3TMS,isomer #1C[Si](C)(C)NC(CCCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C1754.7Standard non polar33892256
2-Aminoadipic acid,3TMS,isomer #1C[Si](C)(C)NC(CCCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C1873.6Standard polar33892256
2-Aminoadipic acid,3TMS,isomer #2C[Si](C)(C)OC(=O)CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1901.5Semi standard non polar33892256
2-Aminoadipic acid,3TMS,isomer #2C[Si](C)(C)OC(=O)CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1804.9Standard non polar33892256
2-Aminoadipic acid,3TMS,isomer #2C[Si](C)(C)OC(=O)CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2061.0Standard polar33892256
2-Aminoadipic acid,3TMS,isomer #3C[Si](C)(C)OC(=O)C(CCCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C1885.2Semi standard non polar33892256
2-Aminoadipic acid,3TMS,isomer #3C[Si](C)(C)OC(=O)C(CCCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C1789.3Standard non polar33892256
2-Aminoadipic acid,3TMS,isomer #3C[Si](C)(C)OC(=O)C(CCCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C2042.6Standard polar33892256
2-Aminoadipic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1920.7Semi standard non polar33892256
2-Aminoadipic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1858.4Standard non polar33892256
2-Aminoadipic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1827.9Standard polar33892256
2-Aminoadipic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CCCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2375.6Semi standard non polar33892256
2-Aminoadipic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CCCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2345.3Standard non polar33892256
2-Aminoadipic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CCCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2259.6Standard polar33892256
2-Aminoadipic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2549.6Semi standard non polar33892256
2-Aminoadipic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2393.3Standard non polar33892256
2-Aminoadipic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2346.5Standard polar33892256
2-Aminoadipic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(CCCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2542.3Semi standard non polar33892256
2-Aminoadipic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(CCCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2365.2Standard non polar33892256
2-Aminoadipic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(CCCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2339.1Standard polar33892256
2-Aminoadipic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2764.4Semi standard non polar33892256
2-Aminoadipic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2607.8Standard non polar33892256
2-Aminoadipic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2309.4Standard polar33892256
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB007648
KNApSAcK IDC00007393
Chemspider ID456
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAlpha-Aminoadipic_acid
METLIN IDNot Available
PubChem Compound469
PDB IDNot Available
ChEBI ID37024
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