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Showing metabocard for L-2-Amino-6-oxohexanoic acid (HMDB0303320)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 01:00:55 UTC
Update Date2021-09-24 01:00:55 UTC
HMDB IDHMDB0303320
Secondary Accession NumbersNone
Metabolite Identification
Common NameL-2-Amino-6-oxohexanoic acid
DescriptionAllysine, also known as 6-oxonorleucine, 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). Allysine exists in all eukaryotes, ranging from yeast to plants to humans. Allysine is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review very few articles have been published on Allysine.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303320 (L-2-Amino-6-oxohexanoic acid)


  Mrv0541 02231219012D          

 10  9  0  0  0  0            999 V2000
   -0.7966   -0.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0824    0.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4730    0.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7726   -1.0266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6283   -0.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1940   -0.1614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5004    1.0644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3494    0.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0601   -0.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7811    0.1614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
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3D MOL for HMDB0303320 (L-2-Amino-6-oxohexanoic acid)

HMDB0303320
     RDKit          3D
L-2-Amino-6-oxohexanoic acid
 21 20  0  0  0  0  0  0  0  0999 V2000
   -1.4786    1.6984    0.1490 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4682    0.3825   -0.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3072   -0.4632    0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0394    0.1340   -0.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884   -0.8370    0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4165   -0.2772   -0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8797   -0.3767   -1.2605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7060   -0.3397   -0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8804   -1.5003   -0.4888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6635    0.2647    0.6961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3163    1.7138    1.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9404    2.4048   -0.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3580    0.5186   -1.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3719   -0.7335    1.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3828   -1.4228   -0.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1906    1.1309    0.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1578    0.1548   -1.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9988   -0.9721    1.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9113   -1.8060   -0.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9782    0.2292    0.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7875    0.0968    1.6928 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
  2  8  1  0
  8  9  2  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
 10 21  1  0
M  END
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3D SDF for HMDB0303320 (L-2-Amino-6-oxohexanoic acid)


  Mrv0541 02231219012D          

 10  9  0  0  0  0            999 V2000
   -0.7966   -0.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0824    0.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4730    0.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7726   -1.0266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6283   -0.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1940   -0.1614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5004    1.0644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3494    0.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0601   -0.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7811    0.1614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303320

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H11NO3/c7-5(6(9)10)3-1-2-4-8/h4-5H,1-3,7H2,(H,9,10)

> <INCHI_KEY>
GFXYTQPNNXGICT-UHFFFAOYSA-N

> <FORMULA>
C6H11NO3

> <MOLECULAR_WEIGHT>
145.1564

> <EXACT_MASS>
145.073893223

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
14.58705086857519

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-6-oxohexanoic acid

> <ALOGPS_LOGP>
-2.20

> <JCHEM_LOGP>
-2.9081307015216913

> <ALOGPS_LOGS>
-0.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.358758006099542

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.249930329891595

> <JCHEM_PKA_STRONGEST_BASIC>
9.326169290087433

> <JCHEM_POLAR_SURFACE_AREA>
80.39

> <JCHEM_REFRACTIVITY>
34.963300000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.94e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
allysine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0303320 (L-2-Amino-6-oxohexanoic acid)

HMDB0303320
     RDKit          3D
L-2-Amino-6-oxohexanoic acid
 21 20  0  0  0  0  0  0  0  0999 V2000
   -1.4786    1.6984    0.1490 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4682    0.3825   -0.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3072   -0.4632    0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0394    0.1340   -0.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884   -0.8370    0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4165   -0.2772   -0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8797   -0.3767   -1.2605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7060   -0.3397   -0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8804   -1.5003   -0.4888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6635    0.2647    0.6961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3163    1.7138    1.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9404    2.4048   -0.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3580    0.5186   -1.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3719   -0.7335    1.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3828   -1.4228   -0.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1906    1.1309    0.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1578    0.1548   -1.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9988   -0.9721    1.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9113   -1.8060   -0.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9782    0.2292    0.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7875    0.0968    1.6928 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
  2  8  1  0
  8  9  2  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
 10 21  1  0
M  END
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PDB for HMDB0303320 (L-2-Amino-6-oxohexanoic acid)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      -1.487  -0.372   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.154   0.372   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.750   0.449   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -1.442  -1.916   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       1.173  -0.410   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -4.095  -0.301   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -2.801   1.987   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.519   0.340   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.846  -0.449   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.191   0.301   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5                                                       
CONECT    3    1    6    7                                                  
CONECT    4    1                                                            
CONECT    5    2    8                                                       
CONECT    6    3                                                            
CONECT    7    3                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0303320 (L-2-Amino-6-oxohexanoic acid)

COMPND    HMDB0303320
HETATM    1  N1  UNL     1      -1.479   1.698   0.149  1.00  0.00           N  
HETATM    2  C1  UNL     1      -1.468   0.383  -0.427  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.307  -0.463   0.019  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.039   0.134  -0.332  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.088  -0.837   0.183  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.417  -0.277  -0.149  1.00  0.00           C  
HETATM    7  O1  UNL     1       3.880  -0.377  -1.260  1.00  0.00           O  
HETATM    8  C6  UNL     1      -2.706  -0.340  -0.079  1.00  0.00           C  
HETATM    9  O2  UNL     1      -2.880  -1.500  -0.489  1.00  0.00           O  
HETATM   10  O3  UNL     1      -3.663   0.265   0.696  1.00  0.00           O  
HETATM   11  H1  UNL     1      -1.316   1.714   1.168  1.00  0.00           H  
HETATM   12  H2  UNL     1      -0.940   2.405  -0.375  1.00  0.00           H  
HETATM   13  H3  UNL     1      -1.358   0.519  -1.532  1.00  0.00           H  
HETATM   14  H4  UNL     1      -0.372  -0.733   1.093  1.00  0.00           H  
HETATM   15  H5  UNL     1      -0.383  -1.423  -0.551  1.00  0.00           H  
HETATM   16  H6  UNL     1       1.191   1.131   0.100  1.00  0.00           H  
HETATM   17  H7  UNL     1       1.158   0.155  -1.434  1.00  0.00           H  
HETATM   18  H8  UNL     1       1.999  -0.972   1.264  1.00  0.00           H  
HETATM   19  H9  UNL     1       1.911  -1.806  -0.357  1.00  0.00           H  
HETATM   20  H10 UNL     1       3.978   0.229   0.619  1.00  0.00           H  
HETATM   21  H11 UNL     1      -3.787   0.097   1.693  1.00  0.00           H  
CONECT    1    2   11   12
CONECT    2    3    8   13
CONECT    3    4   14   15
CONECT    4    5   16   17
CONECT    5    6   18   19
CONECT    6    7    7   20
CONECT    8    9    9   10
CONECT   10   21
END
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SMILES for HMDB0303320 (L-2-Amino-6-oxohexanoic acid)

NC(CCCC=O)C(O)=O
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INCHI for HMDB0303320 (L-2-Amino-6-oxohexanoic acid)

InChI=1S/C6H11NO3/c7-5(6(9)10)3-1-2-4-8/h4-5H,1-3,7H2,(H,9,10)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Amino-5-formylvaleric acidChEBI
2-Aminoadipate 6-semialdehydeChEBI
6-OxonorleucineChEBI
alpha-Aminoadipic acid delta-semialdehydeChEBI
alpha-Aminoadipic delta-semialdehydeChEBI
HCO-[CH2]3-CH(NH2)-COOHChEBI
2-Amino-5-formylvalerateGenerator
2-Aminoadipic acid 6-semialdehydeGenerator
a-Aminoadipate delta-semialdehydeGenerator
a-Aminoadipic acid delta-semialdehydeGenerator
alpha-Aminoadipate delta-semialdehydeGenerator
Α-aminoadipate δ-semialdehydeGenerator
Α-aminoadipic acid δ-semialdehydeGenerator
a-Aminoadipic delta-semialdehydeGenerator
Α-aminoadipic δ-semialdehydeGenerator
a-Aminoadipate δ-semialdehydeGenerator, HMDB
a-Aminoadipic acid δ-semialdehydeGenerator, HMDB
a-Aminoadipic δ-semialdehydeGenerator, HMDB
(2S)-2-amino-6-OxohexanoateHMDB
(2S)-2-amino-6-Oxohexanoic acidHMDB
2-amino-HexanedioateHMDB
2-amino-Hexanedioic acidHMDB
2-amino-Hexanedioic acid semialdhydeHMDB
2-Aminoadipate semialdehydeHMDB
2-Aminoadipate-6-semialdehydeHMDB
5-Formyl-norvalineHMDB
6-oxo-L-NorleucineHMDB
6-oxo-NorleucineHMDB
alpha-Aminoadipic semialdehydeHMDB
L-2-Aminoadipate 6-semialdehydeHMDB
L-6-OxonorleucineHMDB
L-AllysineHMDB
2-Aminoadipic semialdehydeMeSH, HMDB
alpha-AASAMeSH, HMDB
alpha-Aminoadipate semialdehydeMeSH, HMDB
Chemical FormulaC6H11NO3
Average Molecular Weight145.1564
Monoisotopic Molecular Weight145.073893223
IUPAC Name2-amino-6-oxohexanoic acid
Traditional Nameallysine
CAS Registry NumberNot Available
SMILES
NC(CCCC=O)C(O)=O
InChI Identifier
InChI=1S/C6H11NO3/c7-5(6(9)10)3-1-2-4-8/h4-5H,1-3,7H2,(H,9,10)
InChI KeyGFXYTQPNNXGICT-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
  • Fatty acyl
  • Fatty acid
  • Alpha-hydrogen aldehyde
  • Amino acid
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Aldehyde
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Primary aliphatic amine
  • Organic oxide
  • Carbonyl group
  • Organopnictogen compound
  • Amine
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
Process
Naturally occurring process
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-2.2ALOGPS
logP-2.9ChemAxon
logS-0.47ALOGPS
pKa (Strongest Acidic)2.25ChemAxon
pKa (Strongest Basic)9.33ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area80.39 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity34.96 m³·mol⁻¹ChemAxon
Polarizability14.59 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]+133.60132859911
AllCCS[M+H-H2O]+129.59332859911
AllCCS[M+Na]+138.4132859911
AllCCS[M+NH4]+137.33432859911
AllCCS[M-H]-129.10432859911
AllCCS[M+Na-2H]-131.26232859911
AllCCS[M+HCOO]-133.68732859911
DeepCCS[M+H]+129.41130932474
DeepCCS[M-H]-126.62630932474
DeepCCS[M-2H]-163.08230932474
DeepCCS[M+Na]+137.91430932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20229.0923 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20227.43 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid613.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid274.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid72.0 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid169.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid53.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid255.5 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 Acid240.2 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)623.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid569.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid58.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid719.4 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid180.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid181.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate604.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA382.1 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water210.1 seconds40023050

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
L-2-Amino-6-oxohexanoic acid,2TMS,isomer #1C[Si](C)(C)OC=CCCC(N)C(=O)O[Si](C)(C)C1564.1Semi standard non polar33892256
L-2-Amino-6-oxohexanoic acid,2TMS,isomer #1C[Si](C)(C)OC=CCCC(N)C(=O)O[Si](C)(C)C1594.6Standard non polar33892256
L-2-Amino-6-oxohexanoic acid,2TMS,isomer #1C[Si](C)(C)OC=CCCC(N)C(=O)O[Si](C)(C)C2101.2Standard polar33892256
L-2-Amino-6-oxohexanoic acid,2TMS,isomer #2C[Si](C)(C)NC(CCCC=O)C(=O)O[Si](C)(C)C1521.1Semi standard non polar33892256
L-2-Amino-6-oxohexanoic acid,2TMS,isomer #2C[Si](C)(C)NC(CCCC=O)C(=O)O[Si](C)(C)C1535.1Standard non polar33892256
L-2-Amino-6-oxohexanoic acid,2TMS,isomer #2C[Si](C)(C)NC(CCCC=O)C(=O)O[Si](C)(C)C1748.7Standard polar33892256
L-2-Amino-6-oxohexanoic acid,2TMS,isomer #3C[Si](C)(C)NC(CCC=CO[Si](C)(C)C)C(=O)O1680.7Semi standard non polar33892256
L-2-Amino-6-oxohexanoic acid,2TMS,isomer #3C[Si](C)(C)NC(CCC=CO[Si](C)(C)C)C(=O)O1608.0Standard non polar33892256
L-2-Amino-6-oxohexanoic acid,2TMS,isomer #3C[Si](C)(C)NC(CCC=CO[Si](C)(C)C)C(=O)O2048.0Standard polar33892256
L-2-Amino-6-oxohexanoic acid,2TMS,isomer #4C[Si](C)(C)N(C(CCCC=O)C(=O)O)[Si](C)(C)C1693.6Semi standard non polar33892256
L-2-Amino-6-oxohexanoic acid,2TMS,isomer #4C[Si](C)(C)N(C(CCCC=O)C(=O)O)[Si](C)(C)C1587.9Standard non polar33892256
L-2-Amino-6-oxohexanoic acid,2TMS,isomer #4C[Si](C)(C)N(C(CCCC=O)C(=O)O)[Si](C)(C)C1980.7Standard polar33892256
L-2-Amino-6-oxohexanoic acid,3TMS,isomer #1C[Si](C)(C)NC(CCC=CO[Si](C)(C)C)C(=O)O[Si](C)(C)C1672.7Semi standard non polar33892256
L-2-Amino-6-oxohexanoic acid,3TMS,isomer #1C[Si](C)(C)NC(CCC=CO[Si](C)(C)C)C(=O)O[Si](C)(C)C1679.6Standard non polar33892256
L-2-Amino-6-oxohexanoic acid,3TMS,isomer #1C[Si](C)(C)NC(CCC=CO[Si](C)(C)C)C(=O)O[Si](C)(C)C1784.5Standard polar33892256
L-2-Amino-6-oxohexanoic acid,3TMS,isomer #2C[Si](C)(C)OC(=O)C(CCCC=O)N([Si](C)(C)C)[Si](C)(C)C1714.1Semi standard non polar33892256
L-2-Amino-6-oxohexanoic acid,3TMS,isomer #2C[Si](C)(C)OC(=O)C(CCCC=O)N([Si](C)(C)C)[Si](C)(C)C1649.3Standard non polar33892256
L-2-Amino-6-oxohexanoic acid,3TMS,isomer #2C[Si](C)(C)OC(=O)C(CCCC=O)N([Si](C)(C)C)[Si](C)(C)C1686.7Standard polar33892256
L-2-Amino-6-oxohexanoic acid,3TMS,isomer #3C[Si](C)(C)OC=CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1841.9Semi standard non polar33892256
L-2-Amino-6-oxohexanoic acid,3TMS,isomer #3C[Si](C)(C)OC=CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1743.3Standard non polar33892256
L-2-Amino-6-oxohexanoic acid,3TMS,isomer #3C[Si](C)(C)OC=CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1955.7Standard polar33892256
L-2-Amino-6-oxohexanoic acid,4TMS,isomer #1C[Si](C)(C)OC=CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1843.0Semi standard non polar33892256
L-2-Amino-6-oxohexanoic acid,4TMS,isomer #1C[Si](C)(C)OC=CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1802.4Standard non polar33892256
L-2-Amino-6-oxohexanoic acid,4TMS,isomer #1C[Si](C)(C)OC=CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1772.6Standard polar33892256
L-2-Amino-6-oxohexanoic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC=CCCC(N)C(=O)O[Si](C)(C)C(C)(C)C1974.5Semi standard non polar33892256
L-2-Amino-6-oxohexanoic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC=CCCC(N)C(=O)O[Si](C)(C)C(C)(C)C2032.3Standard non polar33892256
L-2-Amino-6-oxohexanoic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC=CCCC(N)C(=O)O[Si](C)(C)C(C)(C)C2252.2Standard polar33892256
L-2-Amino-6-oxohexanoic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CCCC=O)C(=O)O[Si](C)(C)C(C)(C)C1943.0Semi standard non polar33892256
L-2-Amino-6-oxohexanoic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CCCC=O)C(=O)O[Si](C)(C)C(C)(C)C1971.4Standard non polar33892256
L-2-Amino-6-oxohexanoic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CCCC=O)C(=O)O[Si](C)(C)C(C)(C)C1988.0Standard polar33892256
L-2-Amino-6-oxohexanoic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(CCC=CO[Si](C)(C)C(C)(C)C)C(=O)O2141.5Semi standard non polar33892256
L-2-Amino-6-oxohexanoic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(CCC=CO[Si](C)(C)C(C)(C)C)C(=O)O2051.6Standard non polar33892256
L-2-Amino-6-oxohexanoic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(CCC=CO[Si](C)(C)C(C)(C)C)C(=O)O2210.5Standard polar33892256
L-2-Amino-6-oxohexanoic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(CCCC=O)C(=O)O)[Si](C)(C)C(C)(C)C2110.3Semi standard non polar33892256
L-2-Amino-6-oxohexanoic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(CCCC=O)C(=O)O)[Si](C)(C)C(C)(C)C2020.8Standard non polar33892256
L-2-Amino-6-oxohexanoic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(CCCC=O)C(=O)O)[Si](C)(C)C(C)(C)C2107.1Standard polar33892256
L-2-Amino-6-oxohexanoic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CCC=CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2272.6Semi standard non polar33892256
L-2-Amino-6-oxohexanoic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CCC=CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2309.5Standard non polar33892256
L-2-Amino-6-oxohexanoic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CCC=CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2133.6Standard polar33892256
L-2-Amino-6-oxohexanoic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(CCCC=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2357.3Semi standard non polar33892256
L-2-Amino-6-oxohexanoic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(CCCC=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2266.6Standard non polar33892256
L-2-Amino-6-oxohexanoic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(CCCC=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2045.4Standard polar33892256
L-2-Amino-6-oxohexanoic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC=CCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2473.0Semi standard non polar33892256
L-2-Amino-6-oxohexanoic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC=CCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2365.1Standard non polar33892256
L-2-Amino-6-oxohexanoic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC=CCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2227.8Standard polar33892256
L-2-Amino-6-oxohexanoic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC=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)C2679.1Semi standard non polar33892256
L-2-Amino-6-oxohexanoic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC=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)C2565.3Standard non polar33892256
L-2-Amino-6-oxohexanoic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC=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)C2179.9Standard polar33892256
Spectra
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 IDFDB022519
KNApSAcK IDC00051877
Chemspider ID202
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID17027
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