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Showing metabocard for 2-Amino-3-oxoadipate (HMDB0060273)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-05-09 21:15:08 UTC
Update Date2023-02-21 17:29:47 UTC
HMDB IDHMDB0060273
Secondary Accession Numbers
  • HMDB60273
Metabolite Identification
Common Name2-Amino-3-oxoadipate
Description2-Amino-3-oxoadipate 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). 2-Amino-3-oxoadipate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Data?1677000587
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0060273 (2-Amino-3-oxoadipate)


  Mrv0541 05091314152D          

 12 11  0  0  0  0            999 V2000
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    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  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  2  0  0  0  0
  9  4  2  0  0  0  0
 10  4  1  0  0  0  0
 11  6  2  0  0  0  0
 12  6  1  0  0  0  0
M  END
Download

3D MOL for HMDB0060273 (2-Amino-3-oxoadipate)

HMDB0060273
     RDKit          3D
2-Amino-3-oxoadipate
 21 20  0  0  0  0  0  0  0  0999 V2000
   -1.5676   -1.3210    0.3873 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5389   -0.2467   -0.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7164    0.6169   -0.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5459    0.3290    0.4873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9354    1.7426   -1.1529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2626    0.5072   -0.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0329    1.4781   -1.0429 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6943    0.1082    0.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8431   -0.7363    0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.0566   -0.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1601    0.3740   -1.8535 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0397    0.0990   -0.5822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3452   -1.9700    0.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9278   -0.9012    1.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974   -0.6761   -1.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7074    1.6846   -2.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1325    1.0611    1.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2036   -0.3666    1.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4857   -1.0406    1.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4263   -1.6925   -0.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4257    1.0067   -0.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  2  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  5 16  1  0
  8 17  1  0
  8 18  1  0
  9 19  1  0
  9 20  1  0
 12 21  1  0
M  END
Download

3D SDF for HMDB0060273 (2-Amino-3-oxoadipate)


  Mrv0541 05091314152D          

 12 11  0  0  0  0            999 V2000
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    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  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  2  0  0  0  0
  9  4  2  0  0  0  0
 10  4  1  0  0  0  0
 11  6  2  0  0  0  0
 12  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060273

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H9NO5/c7-5(6(11)12)3(8)1-2-4(9)10/h5H,1-2,7H2,(H,9,10)(H,11,12)

> <INCHI_KEY>
HXWZRYKURKEOSO-UHFFFAOYSA-N

> <FORMULA>
C6H9NO5

> <MOLECULAR_WEIGHT>
175.1394

> <EXACT_MASS>
175.048072403

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
15.249955814161092

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-oxohexanedioic acid

> <ALOGPS_LOGP>
-3.24

> <JCHEM_LOGP>
-3.2964771232012993

> <ALOGPS_LOGS>
-1.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.0377694308078915

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5755246751057292

> <JCHEM_PKA_STRONGEST_BASIC>
7.240802299274756

> <JCHEM_POLAR_SURFACE_AREA>
117.69000000000001

> <JCHEM_REFRACTIVITY>
36.42790000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.63e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-oxoadipic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0060273 (2-Amino-3-oxoadipate)

HMDB0060273
     RDKit          3D
2-Amino-3-oxoadipate
 21 20  0  0  0  0  0  0  0  0999 V2000
   -1.5676   -1.3210    0.3873 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5389   -0.2467   -0.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7164    0.6169   -0.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5459    0.3290    0.4873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9354    1.7426   -1.1529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2626    0.5072   -0.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0329    1.4781   -1.0429 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6943    0.1082    0.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8431   -0.7363    0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.0566   -0.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1601    0.3740   -1.8535 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0397    0.0990   -0.5822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3452   -1.9700    0.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9278   -0.9012    1.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974   -0.6761   -1.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7074    1.6846   -2.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1325    1.0611    1.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2036   -0.3666    1.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4857   -1.0406    1.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4263   -1.6925   -0.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4257    1.0067   -0.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  2  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  5 16  1  0
  8 17  1  0
  8 18  1  0
  9 19  1  0
  9 20  1  0
 12 21  1  0
M  END
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PDB for HMDB0060273 (2-Amino-3-oxoadipate)

HEADER    PROTEIN                                 09-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-MAY-13         0                                  
HETATM    1  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       8.621   4.977   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0       7.287   1.127   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       1.953   2.667   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       3.286   4.977   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      11.288   3.437   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       9.955   1.127   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5    8                                                  
CONECT    4    2    9   10                                                  
CONECT    5    3    6    7                                                  
CONECT    6    5   11   12                                                  
CONECT    7    5                                                            
CONECT    8    3                                                            
CONECT    9    4                                                            
CONECT   10    4                                                            
CONECT   11    6                                                            
CONECT   12    6                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END
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3D PDB for HMDB0060273 (2-Amino-3-oxoadipate)

COMPND    HMDB0060273
HETATM    1  N1  UNL     1      -1.568  -1.321   0.387  1.00  0.00           N  
HETATM    2  C1  UNL     1      -1.539  -0.247  -0.588  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.716   0.617  -0.392  1.00  0.00           C  
HETATM    4  O1  UNL     1      -3.546   0.329   0.487  1.00  0.00           O  
HETATM    5  O2  UNL     1      -2.935   1.743  -1.153  1.00  0.00           O  
HETATM    6  C3  UNL     1      -0.263   0.507  -0.345  1.00  0.00           C  
HETATM    7  O3  UNL     1      -0.033   1.478  -1.043  1.00  0.00           O  
HETATM    8  C4  UNL     1       0.694   0.108   0.694  1.00  0.00           C  
HETATM    9  C5  UNL     1       1.843  -0.736   0.212  1.00  0.00           C  
HETATM   10  C6  UNL     1       2.666  -0.057  -0.809  1.00  0.00           C  
HETATM   11  O4  UNL     1       2.160   0.374  -1.854  1.00  0.00           O  
HETATM   12  O5  UNL     1       4.040   0.099  -0.582  1.00  0.00           O  
HETATM   13  H1  UNL     1      -2.345  -1.970   0.091  1.00  0.00           H  
HETATM   14  H2  UNL     1      -1.928  -0.901   1.296  1.00  0.00           H  
HETATM   15  H3  UNL     1      -1.497  -0.676  -1.617  1.00  0.00           H  
HETATM   16  H4  UNL     1      -2.707   1.685  -2.145  1.00  0.00           H  
HETATM   17  H5  UNL     1       1.133   1.061   1.127  1.00  0.00           H  
HETATM   18  H6  UNL     1       0.204  -0.367   1.582  1.00  0.00           H  
HETATM   19  H7  UNL     1       2.486  -1.041   1.072  1.00  0.00           H  
HETATM   20  H8  UNL     1       1.426  -1.692  -0.192  1.00  0.00           H  
HETATM   21  H9  UNL     1       4.426   1.007  -0.326  1.00  0.00           H  
CONECT    1    2   13   14
CONECT    2    3    6   15
CONECT    3    4    4    5
CONECT    5   16
CONECT    6    7    7    8
CONECT    8    9   17   18
CONECT    9   10   19   20
CONECT   10   11   11   12
CONECT   12   21
END
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SMILES for HMDB0060273 (2-Amino-3-oxoadipate)

NC(C(O)=O)C(=O)CCC(O)=O
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INCHI for HMDB0060273 (2-Amino-3-oxoadipate)

InChI=1S/C6H9NO5/c7-5(6(11)12)3(8)1-2-4(9)10/h5H,1-2,7H2,(H,9,10)(H,11,12)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Amino-3-oxo-hexanedioic acidChEBI
2-Amino-3-oxohexanedioic acidChEBI
2-Amino-3-oxo-hexanedioateGenerator
2-Amino-3-oxohexanedioateGenerator
2-Amino-3-oxoadipic acidGenerator
2-amino-3-OxoadipateChEBI
Chemical FormulaC6H9NO5
Average Molecular Weight175.1394
Monoisotopic Molecular Weight175.048072403
IUPAC Name2-amino-3-oxohexanedioic acid
Traditional Name2-amino-3-oxoadipic acid
CAS Registry NumberNot Available
SMILES
NC(C(O)=O)C(=O)CCC(O)=O
InChI Identifier
InChI=1S/C6H9NO5/c7-5(6(11)12)3(8)1-2-4(9)10/h5H,1-2,7H2,(H,9,10)(H,11,12)
InChI KeyHXWZRYKURKEOSO-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 keto acid
  • Gamma-keto acid
  • Amino fatty acid
  • Beta-keto acid
  • Beta-hydroxy ketone
  • Dicarboxylic acid or derivatives
  • Keto acid
  • 1,3-dicarbonyl compound
  • Fatty acyl
  • Alpha-aminoketone
  • Amino acid
  • Ketone
  • Carboxylic acid
  • Organonitrogen compound
  • Primary aliphatic amine
  • Organic oxide
  • Organic nitrogen compound
  • Carbonyl group
  • Organopnictogen compound
  • Organooxygen compound
  • Primary amine
  • Amine
  • Organic oxygen 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
Water Solubility16.3 g/LALOGPS
logP-3.2ALOGPS
logP-3.3ChemAxon
logS-1ALOGPS
pKa (Strongest Acidic)1.58ChemAxon
pKa (Strongest Basic)7.24ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area117.69 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity36.43 m³·mol⁻¹ChemAxon
Polarizability15.25 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
DarkChem[M+H]+139.17231661259
DarkChem[M-H]-133.5731661259
DeepCCS[M+H]+132.18130932474
DeepCCS[M-H]-128.35330932474
DeepCCS[M-2H]-165.60630932474
DeepCCS[M+Na]+141.14530932474
AllCCS[M+H]+138.932859911
AllCCS[M+H-H2O]+135.032859911
AllCCS[M+NH4]+142.532859911
AllCCS[M+Na]+143.532859911
AllCCS[M-H]-132.132859911
AllCCS[M+Na-2H]-133.532859911
AllCCS[M+HCOO]-135.132859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.1.04 minutes32390414
Predicted by Siyang on May 30, 20229.4189 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20228.05 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid498.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid306.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid41.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid182.4 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 Acid280.5 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 Acid220.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)836.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid582.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid38.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid710.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid190.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid241.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate704.1 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA454.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water473.5 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Amino-3-oxoadipateNC(C(O)=O)C(=O)CCC(O)=O2559.0Standard polar33892256
2-Amino-3-oxoadipateNC(C(O)=O)C(=O)CCC(O)=O1345.4Standard non polar33892256
2-Amino-3-oxoadipateNC(C(O)=O)C(=O)CCC(O)=O2021.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Amino-3-oxoadipate,1TMS,isomer #1C[Si](C)(C)OC(=O)C(N)C(=O)CCC(=O)O1632.3Semi standard non polar33892256
2-Amino-3-oxoadipate,1TMS,isomer #2C[Si](C)(C)OC(=O)CCC(=O)C(N)C(=O)O1651.4Semi standard non polar33892256
2-Amino-3-oxoadipate,1TMS,isomer #3C[Si](C)(C)OC(CCC(=O)O)=C(N)C(=O)O1794.8Semi standard non polar33892256
2-Amino-3-oxoadipate,1TMS,isomer #4C[Si](C)(C)OC(=CCC(=O)O)C(N)C(=O)O1732.7Semi standard non polar33892256
2-Amino-3-oxoadipate,1TMS,isomer #5C[Si](C)(C)NC(C(=O)O)C(=O)CCC(=O)O1661.0Semi standard non polar33892256
2-Amino-3-oxoadipate,2TMS,isomer #1C[Si](C)(C)OC(=O)CCC(=O)C(N)C(=O)O[Si](C)(C)C1693.1Semi standard non polar33892256
2-Amino-3-oxoadipate,2TMS,isomer #10C[Si](C)(C)N(C(C(=O)O)C(=O)CCC(=O)O)[Si](C)(C)C1870.9Semi standard non polar33892256
2-Amino-3-oxoadipate,2TMS,isomer #2C[Si](C)(C)OC(=O)C(N)=C(CCC(=O)O)O[Si](C)(C)C1818.8Semi standard non polar33892256
2-Amino-3-oxoadipate,2TMS,isomer #3C[Si](C)(C)OC(=O)C(N)C(=CCC(=O)O)O[Si](C)(C)C1764.2Semi standard non polar33892256
2-Amino-3-oxoadipate,2TMS,isomer #4C[Si](C)(C)NC(C(=O)CCC(=O)O)C(=O)O[Si](C)(C)C1737.3Semi standard non polar33892256
2-Amino-3-oxoadipate,2TMS,isomer #5C[Si](C)(C)OC(=O)CCC(O[Si](C)(C)C)=C(N)C(=O)O1834.9Semi standard non polar33892256
2-Amino-3-oxoadipate,2TMS,isomer #6C[Si](C)(C)OC(=O)CC=C(O[Si](C)(C)C)C(N)C(=O)O1783.3Semi standard non polar33892256
2-Amino-3-oxoadipate,2TMS,isomer #7C[Si](C)(C)NC(C(=O)O)C(=O)CCC(=O)O[Si](C)(C)C1762.6Semi standard non polar33892256
2-Amino-3-oxoadipate,2TMS,isomer #8C[Si](C)(C)NC(C(=O)O)=C(CCC(=O)O)O[Si](C)(C)C1873.1Semi standard non polar33892256
2-Amino-3-oxoadipate,2TMS,isomer #9C[Si](C)(C)NC(C(=O)O)C(=CCC(=O)O)O[Si](C)(C)C1821.6Semi standard non polar33892256
2-Amino-3-oxoadipate,3TMS,isomer #1C[Si](C)(C)OC(=O)CCC(O[Si](C)(C)C)=C(N)C(=O)O[Si](C)(C)C1815.2Semi standard non polar33892256
2-Amino-3-oxoadipate,3TMS,isomer #1C[Si](C)(C)OC(=O)CCC(O[Si](C)(C)C)=C(N)C(=O)O[Si](C)(C)C1765.2Standard non polar33892256
2-Amino-3-oxoadipate,3TMS,isomer #1C[Si](C)(C)OC(=O)CCC(O[Si](C)(C)C)=C(N)C(=O)O[Si](C)(C)C2721.7Standard polar33892256
2-Amino-3-oxoadipate,3TMS,isomer #10C[Si](C)(C)OC(CCC(=O)O)=C(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2022.6Semi standard non polar33892256
2-Amino-3-oxoadipate,3TMS,isomer #10C[Si](C)(C)OC(CCC(=O)O)=C(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1948.1Standard non polar33892256
2-Amino-3-oxoadipate,3TMS,isomer #10C[Si](C)(C)OC(CCC(=O)O)=C(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2309.9Standard polar33892256
2-Amino-3-oxoadipate,3TMS,isomer #11C[Si](C)(C)OC(=CCC(=O)O)C(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1986.4Semi standard non polar33892256
2-Amino-3-oxoadipate,3TMS,isomer #11C[Si](C)(C)OC(=CCC(=O)O)C(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1915.7Standard non polar33892256
2-Amino-3-oxoadipate,3TMS,isomer #11C[Si](C)(C)OC(=CCC(=O)O)C(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2404.6Standard polar33892256
2-Amino-3-oxoadipate,3TMS,isomer #2C[Si](C)(C)OC(=O)CC=C(O[Si](C)(C)C)C(N)C(=O)O[Si](C)(C)C1811.3Semi standard non polar33892256
2-Amino-3-oxoadipate,3TMS,isomer #2C[Si](C)(C)OC(=O)CC=C(O[Si](C)(C)C)C(N)C(=O)O[Si](C)(C)C1826.9Standard non polar33892256
2-Amino-3-oxoadipate,3TMS,isomer #2C[Si](C)(C)OC(=O)CC=C(O[Si](C)(C)C)C(N)C(=O)O[Si](C)(C)C2546.2Standard polar33892256
2-Amino-3-oxoadipate,3TMS,isomer #3C[Si](C)(C)NC(C(=O)CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C1813.4Semi standard non polar33892256
2-Amino-3-oxoadipate,3TMS,isomer #3C[Si](C)(C)NC(C(=O)CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C1815.4Standard non polar33892256
2-Amino-3-oxoadipate,3TMS,isomer #3C[Si](C)(C)NC(C(=O)CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2095.6Standard polar33892256
2-Amino-3-oxoadipate,3TMS,isomer #4C[Si](C)(C)NC(C(=O)O[Si](C)(C)C)=C(CCC(=O)O)O[Si](C)(C)C1934.3Semi standard non polar33892256
2-Amino-3-oxoadipate,3TMS,isomer #4C[Si](C)(C)NC(C(=O)O[Si](C)(C)C)=C(CCC(=O)O)O[Si](C)(C)C1898.7Standard non polar33892256
2-Amino-3-oxoadipate,3TMS,isomer #4C[Si](C)(C)NC(C(=O)O[Si](C)(C)C)=C(CCC(=O)O)O[Si](C)(C)C2364.5Standard polar33892256
2-Amino-3-oxoadipate,3TMS,isomer #5C[Si](C)(C)NC(C(=O)O[Si](C)(C)C)C(=CCC(=O)O)O[Si](C)(C)C1848.9Semi standard non polar33892256
2-Amino-3-oxoadipate,3TMS,isomer #5C[Si](C)(C)NC(C(=O)O[Si](C)(C)C)C(=CCC(=O)O)O[Si](C)(C)C1865.8Standard non polar33892256
2-Amino-3-oxoadipate,3TMS,isomer #5C[Si](C)(C)NC(C(=O)O[Si](C)(C)C)C(=CCC(=O)O)O[Si](C)(C)C2290.6Standard polar33892256
2-Amino-3-oxoadipate,3TMS,isomer #6C[Si](C)(C)OC(=O)C(C(=O)CCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C1890.0Semi standard non polar33892256
2-Amino-3-oxoadipate,3TMS,isomer #6C[Si](C)(C)OC(=O)C(C(=O)CCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C1846.0Standard non polar33892256
2-Amino-3-oxoadipate,3TMS,isomer #6C[Si](C)(C)OC(=O)C(C(=O)CCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C2215.0Standard polar33892256
2-Amino-3-oxoadipate,3TMS,isomer #7C[Si](C)(C)NC(C(=O)O)=C(CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C1936.1Semi standard non polar33892256
2-Amino-3-oxoadipate,3TMS,isomer #7C[Si](C)(C)NC(C(=O)O)=C(CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C1887.9Standard non polar33892256
2-Amino-3-oxoadipate,3TMS,isomer #7C[Si](C)(C)NC(C(=O)O)=C(CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C2414.7Standard polar33892256
2-Amino-3-oxoadipate,3TMS,isomer #8C[Si](C)(C)NC(C(=O)O)C(=CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C1868.6Semi standard non polar33892256
2-Amino-3-oxoadipate,3TMS,isomer #8C[Si](C)(C)NC(C(=O)O)C(=CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C1831.7Standard non polar33892256
2-Amino-3-oxoadipate,3TMS,isomer #8C[Si](C)(C)NC(C(=O)O)C(=CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C2253.2Standard polar33892256
2-Amino-3-oxoadipate,3TMS,isomer #9C[Si](C)(C)OC(=O)CCC(=O)C(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1930.3Semi standard non polar33892256
2-Amino-3-oxoadipate,3TMS,isomer #9C[Si](C)(C)OC(=O)CCC(=O)C(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1845.7Standard non polar33892256
2-Amino-3-oxoadipate,3TMS,isomer #9C[Si](C)(C)OC(=O)CCC(=O)C(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2202.6Standard polar33892256
2-Amino-3-oxoadipate,4TMS,isomer #1C[Si](C)(C)NC(C(=O)O[Si](C)(C)C)=C(CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C1942.6Semi standard non polar33892256
2-Amino-3-oxoadipate,4TMS,isomer #1C[Si](C)(C)NC(C(=O)O[Si](C)(C)C)=C(CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C1905.2Standard non polar33892256
2-Amino-3-oxoadipate,4TMS,isomer #1C[Si](C)(C)NC(C(=O)O[Si](C)(C)C)=C(CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C2170.0Standard polar33892256
2-Amino-3-oxoadipate,4TMS,isomer #2C[Si](C)(C)NC(C(=O)O[Si](C)(C)C)C(=CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C1880.3Semi standard non polar33892256
2-Amino-3-oxoadipate,4TMS,isomer #2C[Si](C)(C)NC(C(=O)O[Si](C)(C)C)C(=CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C1876.7Standard non polar33892256
2-Amino-3-oxoadipate,4TMS,isomer #2C[Si](C)(C)NC(C(=O)O[Si](C)(C)C)C(=CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C1982.1Standard polar33892256
2-Amino-3-oxoadipate,4TMS,isomer #3C[Si](C)(C)OC(=O)CCC(=O)C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1963.2Semi standard non polar33892256
2-Amino-3-oxoadipate,4TMS,isomer #3C[Si](C)(C)OC(=O)CCC(=O)C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1926.6Standard non polar33892256
2-Amino-3-oxoadipate,4TMS,isomer #3C[Si](C)(C)OC(=O)CCC(=O)C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1984.3Standard polar33892256
2-Amino-3-oxoadipate,4TMS,isomer #4C[Si](C)(C)OC(=O)C(=C(CCC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2021.4Semi standard non polar33892256
2-Amino-3-oxoadipate,4TMS,isomer #4C[Si](C)(C)OC(=O)C(=C(CCC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1963.1Standard non polar33892256
2-Amino-3-oxoadipate,4TMS,isomer #4C[Si](C)(C)OC(=O)C(=C(CCC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2121.4Standard polar33892256
2-Amino-3-oxoadipate,4TMS,isomer #5C[Si](C)(C)OC(=O)C(C(=CCC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1999.0Semi standard non polar33892256
2-Amino-3-oxoadipate,4TMS,isomer #5C[Si](C)(C)OC(=O)C(C(=CCC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1971.9Standard non polar33892256
2-Amino-3-oxoadipate,4TMS,isomer #5C[Si](C)(C)OC(=O)C(C(=CCC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2195.2Standard polar33892256
2-Amino-3-oxoadipate,4TMS,isomer #6C[Si](C)(C)OC(=O)CCC(O[Si](C)(C)C)=C(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2035.5Semi standard non polar33892256
2-Amino-3-oxoadipate,4TMS,isomer #6C[Si](C)(C)OC(=O)CCC(O[Si](C)(C)C)=C(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1941.6Standard non polar33892256
2-Amino-3-oxoadipate,4TMS,isomer #6C[Si](C)(C)OC(=O)CCC(O[Si](C)(C)C)=C(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2088.1Standard polar33892256
2-Amino-3-oxoadipate,4TMS,isomer #7C[Si](C)(C)OC(=O)CC=C(O[Si](C)(C)C)C(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1997.8Semi standard non polar33892256
2-Amino-3-oxoadipate,4TMS,isomer #7C[Si](C)(C)OC(=O)CC=C(O[Si](C)(C)C)C(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1964.9Standard non polar33892256
2-Amino-3-oxoadipate,4TMS,isomer #7C[Si](C)(C)OC(=O)CC=C(O[Si](C)(C)C)C(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2113.7Standard polar33892256
2-Amino-3-oxoadipate,5TMS,isomer #1C[Si](C)(C)OC(=O)CCC(O[Si](C)(C)C)=C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2037.2Semi standard non polar33892256
2-Amino-3-oxoadipate,5TMS,isomer #1C[Si](C)(C)OC(=O)CCC(O[Si](C)(C)C)=C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1968.6Standard non polar33892256
2-Amino-3-oxoadipate,5TMS,isomer #1C[Si](C)(C)OC(=O)CCC(O[Si](C)(C)C)=C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1967.5Standard polar33892256
2-Amino-3-oxoadipate,5TMS,isomer #2C[Si](C)(C)OC(=O)CC=C(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2044.6Semi standard non polar33892256
2-Amino-3-oxoadipate,5TMS,isomer #2C[Si](C)(C)OC(=O)CC=C(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1987.3Standard non polar33892256
2-Amino-3-oxoadipate,5TMS,isomer #2C[Si](C)(C)OC(=O)CC=C(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1945.5Standard polar33892256
2-Amino-3-oxoadipate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(N)C(=O)CCC(=O)O1898.1Semi standard non polar33892256
2-Amino-3-oxoadipate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CCC(=O)C(N)C(=O)O1924.0Semi standard non polar33892256
2-Amino-3-oxoadipate,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(CCC(=O)O)=C(N)C(=O)O2048.2Semi standard non polar33892256
2-Amino-3-oxoadipate,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=CCC(=O)O)C(N)C(=O)O1987.5Semi standard non polar33892256
2-Amino-3-oxoadipate,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC(C(=O)O)C(=O)CCC(=O)O1927.3Semi standard non polar33892256
2-Amino-3-oxoadipate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCC(=O)C(N)C(=O)O[Si](C)(C)C(C)(C)C2132.2Semi standard non polar33892256
2-Amino-3-oxoadipate,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)N(C(C(=O)O)C(=O)CCC(=O)O)[Si](C)(C)C(C)(C)C2314.1Semi standard non polar33892256
2-Amino-3-oxoadipate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(N)=C(CCC(=O)O)O[Si](C)(C)C(C)(C)C2288.4Semi standard non polar33892256
2-Amino-3-oxoadipate,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(N)C(=CCC(=O)O)O[Si](C)(C)C(C)(C)C2239.9Semi standard non polar33892256
2-Amino-3-oxoadipate,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(C(=O)CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C2190.6Semi standard non polar33892256
2-Amino-3-oxoadipate,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)CCC(O[Si](C)(C)C(C)(C)C)=C(N)C(=O)O2351.0Semi standard non polar33892256
2-Amino-3-oxoadipate,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=O)CC=C(O[Si](C)(C)C(C)(C)C)C(N)C(=O)O2265.1Semi standard non polar33892256
2-Amino-3-oxoadipate,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)NC(C(=O)O)C(=O)CCC(=O)O[Si](C)(C)C(C)(C)C2214.8Semi standard non polar33892256
2-Amino-3-oxoadipate,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)NC(C(=O)O)=C(CCC(=O)O)O[Si](C)(C)C(C)(C)C2361.4Semi standard non polar33892256
2-Amino-3-oxoadipate,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)NC(C(=O)O)C(=CCC(=O)O)O[Si](C)(C)C(C)(C)C2252.1Semi standard non polar33892256
2-Amino-3-oxoadipate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCC(O[Si](C)(C)C(C)(C)C)=C(N)C(=O)O[Si](C)(C)C(C)(C)C2469.0Semi standard non polar33892256
2-Amino-3-oxoadipate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCC(O[Si](C)(C)C(C)(C)C)=C(N)C(=O)O[Si](C)(C)C(C)(C)C2363.7Standard non polar33892256
2-Amino-3-oxoadipate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCC(O[Si](C)(C)C(C)(C)C)=C(N)C(=O)O[Si](C)(C)C(C)(C)C2859.6Standard polar33892256
2-Amino-3-oxoadipate,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC(CCC(=O)O)=C(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2664.4Semi standard non polar33892256
2-Amino-3-oxoadipate,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC(CCC(=O)O)=C(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2439.7Standard non polar33892256
2-Amino-3-oxoadipate,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC(CCC(=O)O)=C(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2555.9Standard polar33892256
2-Amino-3-oxoadipate,3TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC(=CCC(=O)O)C(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2623.2Semi standard non polar33892256
2-Amino-3-oxoadipate,3TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC(=CCC(=O)O)C(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2462.2Standard non polar33892256
2-Amino-3-oxoadipate,3TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC(=CCC(=O)O)C(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2608.8Standard polar33892256
2-Amino-3-oxoadipate,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CC=C(O[Si](C)(C)C(C)(C)C)C(N)C(=O)O[Si](C)(C)C(C)(C)C2446.7Semi standard non polar33892256
2-Amino-3-oxoadipate,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CC=C(O[Si](C)(C)C(C)(C)C)C(N)C(=O)O[Si](C)(C)C(C)(C)C2378.1Standard non polar33892256
2-Amino-3-oxoadipate,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CC=C(O[Si](C)(C)C(C)(C)C)C(N)C(=O)O[Si](C)(C)C(C)(C)C2712.4Standard polar33892256
2-Amino-3-oxoadipate,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(C(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2444.9Semi standard non polar33892256
2-Amino-3-oxoadipate,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(C(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2416.2Standard non polar33892256
2-Amino-3-oxoadipate,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(C(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2442.1Standard polar33892256
2-Amino-3-oxoadipate,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(C(=O)O[Si](C)(C)C(C)(C)C)=C(CCC(=O)O)O[Si](C)(C)C(C)(C)C2564.0Semi standard non polar33892256
2-Amino-3-oxoadipate,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(C(=O)O[Si](C)(C)C(C)(C)C)=C(CCC(=O)O)O[Si](C)(C)C(C)(C)C2369.9Standard non polar33892256
2-Amino-3-oxoadipate,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(C(=O)O[Si](C)(C)C(C)(C)C)=C(CCC(=O)O)O[Si](C)(C)C(C)(C)C2613.1Standard polar33892256
2-Amino-3-oxoadipate,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC(C(=O)O[Si](C)(C)C(C)(C)C)C(=CCC(=O)O)O[Si](C)(C)C(C)(C)C2489.7Semi standard non polar33892256
2-Amino-3-oxoadipate,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC(C(=O)O[Si](C)(C)C(C)(C)C)C(=CCC(=O)O)O[Si](C)(C)C(C)(C)C2394.3Standard non polar33892256
2-Amino-3-oxoadipate,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC(C(=O)O[Si](C)(C)C(C)(C)C)C(=CCC(=O)O)O[Si](C)(C)C(C)(C)C2552.8Standard polar33892256
2-Amino-3-oxoadipate,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=O)C(C(=O)CCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2565.6Semi standard non polar33892256
2-Amino-3-oxoadipate,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=O)C(C(=O)CCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2426.8Standard non polar33892256
2-Amino-3-oxoadipate,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=O)C(C(=O)CCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2496.6Standard polar33892256
2-Amino-3-oxoadipate,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)NC(C(=O)O)=C(CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2621.5Semi standard non polar33892256
2-Amino-3-oxoadipate,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)NC(C(=O)O)=C(CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2420.5Standard non polar33892256
2-Amino-3-oxoadipate,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)NC(C(=O)O)=C(CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2645.3Standard polar33892256
2-Amino-3-oxoadipate,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)NC(C(=O)O)C(=CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2501.3Semi standard non polar33892256
2-Amino-3-oxoadipate,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)NC(C(=O)O)C(=CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2401.3Standard non polar33892256
2-Amino-3-oxoadipate,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)NC(C(=O)O)C(=CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2527.3Standard polar33892256
2-Amino-3-oxoadipate,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC(=O)CCC(=O)C(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2586.5Semi standard non polar33892256
2-Amino-3-oxoadipate,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC(=O)CCC(=O)C(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2443.2Standard non polar33892256
2-Amino-3-oxoadipate,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC(=O)CCC(=O)C(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2474.9Standard polar33892256
2-Amino-3-oxoadipate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(C(=O)O[Si](C)(C)C(C)(C)C)=C(CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2750.3Semi standard non polar33892256
2-Amino-3-oxoadipate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(C(=O)O[Si](C)(C)C(C)(C)C)=C(CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2563.8Standard non polar33892256
2-Amino-3-oxoadipate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(C(=O)O[Si](C)(C)C(C)(C)C)=C(CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2605.6Standard polar33892256
2-Amino-3-oxoadipate,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(C(=O)O[Si](C)(C)C(C)(C)C)C(=CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2694.0Semi standard non polar33892256
2-Amino-3-oxoadipate,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(C(=O)O[Si](C)(C)C(C)(C)C)C(=CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2589.5Standard non polar33892256
2-Amino-3-oxoadipate,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(C(=O)O[Si](C)(C)C(C)(C)C)C(=CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2461.7Standard polar33892256
2-Amino-3-oxoadipate,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)CCC(=O)C(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2789.4Semi standard non polar33892256
2-Amino-3-oxoadipate,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)CCC(=O)C(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2676.6Standard non polar33892256
2-Amino-3-oxoadipate,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)CCC(=O)C(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2444.5Standard polar33892256
2-Amino-3-oxoadipate,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C(=C(CCC(=O)O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2845.0Semi standard non polar33892256
2-Amino-3-oxoadipate,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C(=C(CCC(=O)O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2632.8Standard non polar33892256
2-Amino-3-oxoadipate,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C(=C(CCC(=O)O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2531.9Standard polar33892256
2-Amino-3-oxoadipate,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)C(C(=CCC(=O)O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2855.4Semi standard non polar33892256
2-Amino-3-oxoadipate,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)C(C(=CCC(=O)O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2664.5Standard non polar33892256
2-Amino-3-oxoadipate,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)C(C(=CCC(=O)O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2541.4Standard polar33892256
2-Amino-3-oxoadipate,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=O)CCC(O[Si](C)(C)C(C)(C)C)=C(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2893.2Semi standard non polar33892256
2-Amino-3-oxoadipate,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=O)CCC(O[Si](C)(C)C(C)(C)C)=C(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2662.8Standard non polar33892256
2-Amino-3-oxoadipate,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=O)CCC(O[Si](C)(C)C(C)(C)C)=C(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2507.2Standard polar33892256
2-Amino-3-oxoadipate,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=O)CC=C(O[Si](C)(C)C(C)(C)C)C(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2856.8Semi standard non polar33892256
2-Amino-3-oxoadipate,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=O)CC=C(O[Si](C)(C)C(C)(C)C)C(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2672.3Standard non polar33892256
2-Amino-3-oxoadipate,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=O)CC=C(O[Si](C)(C)C(C)(C)C)C(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2477.6Standard polar33892256
2-Amino-3-oxoadipate,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCC(O[Si](C)(C)C(C)(C)C)=C(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3023.1Semi standard non polar33892256
2-Amino-3-oxoadipate,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCC(O[Si](C)(C)C(C)(C)C)=C(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2824.9Standard non polar33892256
2-Amino-3-oxoadipate,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCC(O[Si](C)(C)C(C)(C)C)=C(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2534.9Standard polar33892256
2-Amino-3-oxoadipate,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CC=C(O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3068.6Semi standard non polar33892256
2-Amino-3-oxoadipate,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CC=C(O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2853.0Standard non polar33892256
2-Amino-3-oxoadipate,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CC=C(O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2486.9Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Amino-3-oxoadipate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0zmi-9600000000-630c12bb91a768b46b022017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Amino-3-oxoadipate GC-MS (2 TMS) - 70eV, Positivesplash10-00di-7940000000-fab3f39c15a8151abc602017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Amino-3-oxoadipate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Amino-3-oxoadipate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-3-oxoadipate 10V, Positive-QTOFsplash10-0a4i-0900000000-2fac1c80c1a1410038c12017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-3-oxoadipate 20V, Positive-QTOFsplash10-03e9-4900000000-294502e3e18d9faabd642017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-3-oxoadipate 40V, Positive-QTOFsplash10-0ae9-9100000000-b3ce1838b453fbe05f2d2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-3-oxoadipate 10V, Negative-QTOFsplash10-00di-0900000000-becb69fd48aeb6a810732017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-3-oxoadipate 20V, Negative-QTOFsplash10-0ac0-9800000000-16b76db847a24a6e0ce62017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-3-oxoadipate 40V, Negative-QTOFsplash10-05fr-9000000000-9cc02c6ee6af451fcfa12017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-3-oxoadipate 10V, Positive-QTOFsplash10-071l-3900000000-1fe7fe4d57873bc8715f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-3-oxoadipate 20V, Positive-QTOFsplash10-01x0-9400000000-857a0fb55eb0a99250da2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-3-oxoadipate 40V, Positive-QTOFsplash10-0a4i-9000000000-bd9ccee12b34e2cf78b02021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-3-oxoadipate 10V, Negative-QTOFsplash10-0759-3900000000-13def9a8076cb7bffa152021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-3-oxoadipate 20V, Negative-QTOFsplash10-00di-9400000000-e99959231cfd168b1fe62021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-3-oxoadipate 40V, Negative-QTOFsplash10-0a4i-9000000000-838a3de9c2a83af2879b2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX 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 IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC05520
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound440714
PDB IDNot Available
ChEBI ID28095
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 References
  1. Thiele I, Swainston N, Fleming RM, Hoppe A, Sahoo S, Aurich MK, Haraldsdottir H, Mo ML, Rolfsson O, Stobbe MD, Thorleifsson SG, Agren R, Bolling C, Bordel S, Chavali AK, Dobson P, Dunn WB, Endler L, Hala D, Hucka M, Hull D, Jameson D, Jamshidi N, Jonsson JJ, Juty N, Keating S, Nookaew I, Le Novere N, Malys N, Mazein A, Papin JA, Price ND, Selkov E Sr, Sigurdsson MI, Simeonidis E, Sonnenschein N, Smallbone K, Sorokin A, van Beek JH, Weichart D, Goryanin I, Nielsen J, Westerhoff HV, Kell DB, Mendes P, Palsson BO: A community-driven global reconstruction of human metabolism. Nat Biotechnol. 2013 May;31(5):419-25. doi: 10.1038/nbt.2488. Epub 2013 Mar 3. [PubMed:23455439 ]