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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:25:10 UTC

Update Date

2021-09-26 22:55:27 UTC

HMDB ID

HMDB0246396

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid

Description

(2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid, also known as 3-(4-chloroanthraniloyl)-DL-alanine or 4-chloro-DL-kynurenine, belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. Based on a literature review very few articles have been published on (2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2s)-2-amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv1652309112101252D          

 16 16  0  0  0  0            999 V2000
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 12 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246396

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CC(=O)C1=C(N)C=C(Cl)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H11ClN2O3/c11-5-1-2-6(7(12)3-5)9(14)4-8(13)10(15)16/h1-3,8H,4,12-13H2,(H,15,16)

> <INCHI_KEY>
HQLHZNDJQSRKDT-UHFFFAOYSA-N

> <FORMULA>
C10H11ClN2O3

> <MOLECULAR_WEIGHT>
242.66

> <EXACT_MASS>
242.0458199

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
23.24978856328574

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid

> <ALOGPS_LOGP>
-1.33

> <JCHEM_LOGP>
-1.303924146730114

> <ALOGPS_LOGS>
-2.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.018915221402896

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9249893681811985

> <JCHEM_PKA_STRONGEST_BASIC>
8.964495657296467

> <JCHEM_POLAR_SURFACE_AREA>
106.41

> <JCHEM_REFRACTIVITY>
59.855000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM    7 Cl   UNK     0      -8.002   1.540   0.000  0.00  0.00          Cl+0
HETATM    8  N   UNK     0      -2.667   1.540   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0       0.000   6.160   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    4                                                            
CONECT    9    3   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   16                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   12                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

COMPND    HMDB0246396
HETATM    1  N1  UNL     1      -1.872  -2.145   0.275  1.00  0.00           N  
HETATM    2  C1  UNL     1      -2.011  -0.757   0.004  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.183  -0.079   0.256  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.297   1.269  -0.015  1.00  0.00           C  
HETATM    5 CL1  UNL     1      -4.824   2.062   0.334  1.00  0.00          CL  
HETATM    6  C4  UNL     1      -2.240   1.967  -0.544  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.059   1.274  -0.796  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.923  -0.071  -0.533  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.301  -0.804  -0.789  1.00  0.00           C  
HETATM   10  O1  UNL     1       0.375  -2.036  -0.525  1.00  0.00           O  
HETATM   11  C8  UNL     1       1.509  -0.167  -1.361  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.452   0.233  -0.244  1.00  0.00           C  
HETATM   13  N2  UNL     1       1.848   1.166   0.668  1.00  0.00           N  
HETATM   14  C10 UNL     1       2.921  -0.937   0.521  1.00  0.00           C  
HETATM   15  O2  UNL     1       3.485  -1.872  -0.095  1.00  0.00           O  
HETATM   16  O3  UNL     1       2.740  -0.995   1.885  1.00  0.00           O  
HETATM   17  H1  UNL     1      -1.796  -2.889  -0.426  1.00  0.00           H  
HETATM   18  H2  UNL     1      -1.848  -2.409   1.304  1.00  0.00           H  
HETATM   19  H3  UNL     1      -4.018  -0.652   0.679  1.00  0.00           H  
HETATM   20  H4  UNL     1      -2.330   3.027  -0.758  1.00  0.00           H  
HETATM   21  H5  UNL     1      -0.237   1.838  -1.212  1.00  0.00           H  
HETATM   22  H6  UNL     1       1.223   0.684  -2.001  1.00  0.00           H  
HETATM   23  H7  UNL     1       2.058  -0.874  -2.044  1.00  0.00           H  
HETATM   24  H8  UNL     1       3.364   0.709  -0.691  1.00  0.00           H  
HETATM   25  H9  UNL     1       2.300   2.100   0.686  1.00  0.00           H  
HETATM   26  H10 UNL     1       1.799   0.822   1.642  1.00  0.00           H  
HETATM   27  H11 UNL     1       3.264  -0.464   2.563  1.00  0.00           H  
CONECT    1    2   17   18
CONECT    2    3    3    8
CONECT    3    4   19
CONECT    4    5    6    6
CONECT    6    7   20
CONECT    7    8    8   21
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   22   23
CONECT   12   13   14   24
CONECT   13   25   26
CONECT   14   15   15   16
CONECT   16   27
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoate	Generator
3-(4-Chloroanthraniloyl)-DL-alanine	HMDB
4-Chloro-DL-kynurenine	HMDB

Chemical Formula

C₁₀H₁₁ClN₂O₃

Average Molecular Weight

242.66

Monoisotopic Molecular Weight

242.0458199

IUPAC Name

2-amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid

Traditional Name

2-amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid

CAS Registry Number

Not Available

SMILES

NC(CC(=O)C1=C(N)C=C(Cl)C=C1)C(O)=O

InChI Identifier

InChI=1S/C10H11ClN2O3/c11-5-1-2-6(7(12)3-5)9(14)4-8(13)10(15)16/h1-3,8H,4,12-13H2,(H,15,16)

InChI Key

HQLHZNDJQSRKDT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Butyrophenone
Alpha-amino acid
Alpha-amino acid or derivatives
Benzoyl
Gamma-keto acid
Aryl alkyl ketone
Aniline or substituted anilines
Halobenzene
Chlorobenzene
Benzenoid
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Beta-aminoketone
Keto acid
Vinylogous amide
Amino acid
Amino acid or derivatives
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Organic oxide
Primary aliphatic amine
Organic nitrogen compound
Amine
Organohalogen compound
Organochloride
Organonitrogen compound
Hydrocarbon derivative
Primary amine
Organopnictogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-1.3	ALOGPS
logP	-1.3	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	0.92	ChemAxon
pKa (Strongest Basic)	8.96	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	106.41 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	59.86 m³·mol⁻¹	ChemAxon
Polarizability	23.25 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	150.704	30932474
DeepCCS	[M-H]-	148.346	30932474
DeepCCS	[M-2H]-	181.891	30932474
DeepCCS	[M+Na]+	156.877	30932474
AllCCS	[M+H]+	152.4	32859911
AllCCS	[M+H-H2O]+	148.7	32859911
AllCCS	[M+NH4]+	155.9	32859911
AllCCS	[M+Na]+	156.9	32859911
AllCCS	[M-H]-	150.5	32859911
AllCCS	[M+Na-2H]-	150.9	32859911
AllCCS	[M+HCOO]-	151.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid	NC(CC(=O)C1=C(N)C=C(Cl)C=C1)C(O)=O	3453.2	Standard polar	33892256
(2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid	NC(CC(=O)C1=C(N)C=C(Cl)C=C1)C(O)=O	1981.3	Standard non polar	33892256
(2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid	NC(CC(=O)C1=C(N)C=C(Cl)C=C1)C(O)=O	2398.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid,2TMS,isomer #1	C[Si](C)(C)NC(CC(=O)C1=CC=C(Cl)C=C1N)C(=O)O[Si](C)(C)C	2298.7	Semi standard non polar	33892256
(2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid,2TMS,isomer #1	C[Si](C)(C)NC(CC(=O)C1=CC=C(Cl)C=C1N)C(=O)O[Si](C)(C)C	2234.1	Standard non polar	33892256
(2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid,2TMS,isomer #1	C[Si](C)(C)NC(CC(=O)C1=CC=C(Cl)C=C1N)C(=O)O[Si](C)(C)C	3105.7	Standard polar	33892256
(2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid,2TMS,isomer #2	C[Si](C)(C)NC1=CC(Cl)=CC=C1C(=O)CC(N)C(=O)O[Si](C)(C)C	2364.1	Semi standard non polar	33892256
(2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid,2TMS,isomer #2	C[Si](C)(C)NC1=CC(Cl)=CC=C1C(=O)CC(N)C(=O)O[Si](C)(C)C	2229.4	Standard non polar	33892256
(2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid,2TMS,isomer #2	C[Si](C)(C)NC1=CC(Cl)=CC=C1C(=O)CC(N)C(=O)O[Si](C)(C)C	3076.6	Standard polar	33892256
(2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid,2TMS,isomer #3	C[Si](C)(C)NC1=CC(Cl)=CC=C1C(=O)CC(N[Si](C)(C)C)C(=O)O	2390.9	Semi standard non polar	33892256
(2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid,2TMS,isomer #3	C[Si](C)(C)NC1=CC(Cl)=CC=C1C(=O)CC(N[Si](C)(C)C)C(=O)O	2303.6	Standard non polar	33892256
(2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid,2TMS,isomer #3	C[Si](C)(C)NC1=CC(Cl)=CC=C1C(=O)CC(N[Si](C)(C)C)C(=O)O	3075.5	Standard polar	33892256
(2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid,2TMS,isomer #4	C[Si](C)(C)N(C(CC(=O)C1=CC=C(Cl)C=C1N)C(=O)O)[Si](C)(C)C	2435.2	Semi standard non polar	33892256
(2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid,2TMS,isomer #4	C[Si](C)(C)N(C(CC(=O)C1=CC=C(Cl)C=C1N)C(=O)O)[Si](C)(C)C	2384.3	Standard non polar	33892256
(2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid,2TMS,isomer #4	C[Si](C)(C)N(C(CC(=O)C1=CC=C(Cl)C=C1N)C(=O)O)[Si](C)(C)C	3308.2	Standard polar	33892256
(2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid,2TMS,isomer #5	C[Si](C)(C)N(C1=CC(Cl)=CC=C1C(=O)CC(N)C(=O)O)[Si](C)(C)C	2298.0	Semi standard non polar	33892256
(2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid,2TMS,isomer #5	C[Si](C)(C)N(C1=CC(Cl)=CC=C1C(=O)CC(N)C(=O)O)[Si](C)(C)C	2367.8	Standard non polar	33892256
(2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid,2TMS,isomer #5	C[Si](C)(C)N(C1=CC(Cl)=CC=C1C(=O)CC(N)C(=O)O)[Si](C)(C)C	3470.6	Standard polar	33892256
(2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid,3TMS,isomer #1	C[Si](C)(C)NC1=CC(Cl)=CC=C1C(=O)CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2367.8	Semi standard non polar	33892256
(2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid,3TMS,isomer #1	C[Si](C)(C)NC1=CC(Cl)=CC=C1C(=O)CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2304.7	Standard non polar	33892256
(2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid,3TMS,isomer #1	C[Si](C)(C)NC1=CC(Cl)=CC=C1C(=O)CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2701.2	Standard polar	33892256
(2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC(=O)C1=CC=C(Cl)C=C1N)N([Si](C)(C)C)[Si](C)(C)C	2433.3	Semi standard non polar	33892256
(2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC(=O)C1=CC=C(Cl)C=C1N)N([Si](C)(C)C)[Si](C)(C)C	2387.5	Standard non polar	33892256
(2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC(=O)C1=CC=C(Cl)C=C1N)N([Si](C)(C)C)[Si](C)(C)C	2990.2	Standard polar	33892256
(2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(N)CC(=O)C1=CC=C(Cl)C=C1N([Si](C)(C)C)[Si](C)(C)C	2289.6	Semi standard non polar	33892256
(2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(N)CC(=O)C1=CC=C(Cl)C=C1N([Si](C)(C)C)[Si](C)(C)C	2332.4	Standard non polar	33892256
(2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(N)CC(=O)C1=CC=C(Cl)C=C1N([Si](C)(C)C)[Si](C)(C)C	2870.6	Standard polar	33892256
(2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid,3TMS,isomer #4	C[Si](C)(C)NC(CC(=O)C1=CC=C(Cl)C=C1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2300.4	Semi standard non polar	33892256
(2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid,3TMS,isomer #4	C[Si](C)(C)NC(CC(=O)C1=CC=C(Cl)C=C1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2412.8	Standard non polar	33892256
(2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid,3TMS,isomer #4	C[Si](C)(C)NC(CC(=O)C1=CC=C(Cl)C=C1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2832.3	Standard polar	33892256
(2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid,3TMS,isomer #5	C[Si](C)(C)NC1=CC(Cl)=CC=C1C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2525.9	Semi standard non polar	33892256
(2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid,3TMS,isomer #5	C[Si](C)(C)NC1=CC(Cl)=CC=C1C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2436.6	Standard non polar	33892256
(2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid,3TMS,isomer #5	C[Si](C)(C)NC1=CC(Cl)=CC=C1C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2867.9	Standard polar	33892256
(2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid,4TMS,isomer #1	C[Si](C)(C)NC(CC(=O)C1=CC=C(Cl)C=C1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2309.4	Semi standard non polar	33892256
(2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid,4TMS,isomer #1	C[Si](C)(C)NC(CC(=O)C1=CC=C(Cl)C=C1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2375.7	Standard non polar	33892256
(2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid,4TMS,isomer #1	C[Si](C)(C)NC(CC(=O)C1=CC=C(Cl)C=C1N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2542.8	Standard polar	33892256
(2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid,4TMS,isomer #2	C[Si](C)(C)NC1=CC(Cl)=CC=C1C(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2540.3	Semi standard non polar	33892256
(2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid,4TMS,isomer #2	C[Si](C)(C)NC1=CC(Cl)=CC=C1C(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2440.2	Standard non polar	33892256
(2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid,4TMS,isomer #2	C[Si](C)(C)NC1=CC(Cl)=CC=C1C(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2636.8	Standard polar	33892256
(2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid,4TMS,isomer #3	C[Si](C)(C)N(C1=CC(Cl)=CC=C1C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2498.5	Semi standard non polar	33892256
(2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid,4TMS,isomer #3	C[Si](C)(C)N(C1=CC(Cl)=CC=C1C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2521.7	Standard non polar	33892256
(2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid,4TMS,isomer #3	C[Si](C)(C)N(C1=CC(Cl)=CC=C1C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2697.5	Standard polar	33892256
(2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC(=O)C1=CC=C(Cl)C=C1N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2550.8	Semi standard non polar	33892256
(2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC(=O)C1=CC=C(Cl)C=C1N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2499.0	Standard non polar	33892256
(2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC(=O)C1=CC=C(Cl)C=C1N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2487.6	Standard polar	33892256
(2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC(=O)C1=CC=C(Cl)C=C1N)C(=O)O[Si](C)(C)C(C)(C)C	2797.5	Semi standard non polar	33892256
(2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC(=O)C1=CC=C(Cl)C=C1N)C(=O)O[Si](C)(C)C(C)(C)C	2706.7	Standard non polar	33892256
(2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC(=O)C1=CC=C(Cl)C=C1N)C(=O)O[Si](C)(C)C(C)(C)C	3158.1	Standard polar	33892256
(2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC(Cl)=CC=C1C(=O)CC(N)C(=O)O[Si](C)(C)C(C)(C)C	2831.2	Semi standard non polar	33892256
(2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC(Cl)=CC=C1C(=O)CC(N)C(=O)O[Si](C)(C)C(C)(C)C	2699.7	Standard non polar	33892256
(2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC(Cl)=CC=C1C(=O)CC(N)C(=O)O[Si](C)(C)C(C)(C)C	3138.0	Standard polar	33892256
(2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=CC(Cl)=CC=C1C(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)O	2872.3	Semi standard non polar	33892256
(2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=CC(Cl)=CC=C1C(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)O	2768.9	Standard non polar	33892256
(2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=CC(Cl)=CC=C1C(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)O	3142.5	Standard polar	33892256
(2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(CC(=O)C1=CC=C(Cl)C=C1N)C(=O)O)[Si](C)(C)C(C)(C)C	2926.1	Semi standard non polar	33892256
(2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(CC(=O)C1=CC=C(Cl)C=C1N)C(=O)O)[Si](C)(C)C(C)(C)C	2787.1	Standard non polar	33892256
(2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(CC(=O)C1=CC=C(Cl)C=C1N)C(=O)O)[Si](C)(C)C(C)(C)C	3256.5	Standard polar	33892256
(2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C1=CC(Cl)=CC=C1C(=O)CC(N)C(=O)O)[Si](C)(C)C(C)(C)C	2800.8	Semi standard non polar	33892256
(2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C1=CC(Cl)=CC=C1C(=O)CC(N)C(=O)O)[Si](C)(C)C(C)(C)C	2767.6	Standard non polar	33892256
(2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C1=CC(Cl)=CC=C1C(=O)CC(N)C(=O)O)[Si](C)(C)C(C)(C)C	3354.6	Standard polar	33892256
(2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC(Cl)=CC=C1C(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3035.7	Semi standard non polar	33892256
(2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC(Cl)=CC=C1C(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2941.1	Standard non polar	33892256
(2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC(Cl)=CC=C1C(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2990.5	Standard polar	33892256
(2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)C1=CC=C(Cl)C=C1N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3128.8	Semi standard non polar	33892256
(2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)C1=CC=C(Cl)C=C1N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3003.8	Standard non polar	33892256
(2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)C1=CC=C(Cl)C=C1N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3130.7	Standard polar	33892256
(2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC(=O)C1=CC=C(Cl)C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2977.4	Semi standard non polar	33892256
(2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC(=O)C1=CC=C(Cl)C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2951.6	Standard non polar	33892256
(2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC(=O)C1=CC=C(Cl)C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3078.9	Standard polar	33892256
(2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC(=O)C1=CC=C(Cl)C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3038.5	Semi standard non polar	33892256
(2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC(=O)C1=CC=C(Cl)C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2998.4	Standard non polar	33892256
(2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC(=O)C1=CC=C(Cl)C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3055.5	Standard polar	33892256
(2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=CC(Cl)=CC=C1C(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3222.6	Semi standard non polar	33892256
(2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=CC(Cl)=CC=C1C(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3001.0	Standard non polar	33892256
(2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=CC(Cl)=CC=C1C(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3073.5	Standard polar	33892256
(2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC(=O)C1=CC=C(Cl)C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3215.2	Semi standard non polar	33892256
(2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC(=O)C1=CC=C(Cl)C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3151.3	Standard non polar	33892256
(2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC(=O)C1=CC=C(Cl)C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2940.5	Standard polar	33892256
(2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC(Cl)=CC=C1C(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3399.9	Semi standard non polar	33892256
(2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC(Cl)=CC=C1C(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3180.2	Standard non polar	33892256
(2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC(Cl)=CC=C1C(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2992.2	Standard polar	33892256
(2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=CC(Cl)=CC=C1C(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3382.6	Semi standard non polar	33892256
(2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=CC(Cl)=CC=C1C(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3206.1	Standard non polar	33892256
(2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=CC(Cl)=CC=C1C(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2990.2	Standard polar	33892256
(2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)C1=CC=C(Cl)C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3582.8	Semi standard non polar	33892256
(2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)C1=CC=C(Cl)C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3391.9	Standard non polar	33892256
(2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)C1=CC=C(Cl)C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2961.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-3900000000-9b24a37fd28bb6fd2d5c	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid 10V, Positive-QTOF	splash10-002e-0980000000-142313285bbe60a9fa74	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid 20V, Positive-QTOF	splash10-0f8a-0910000000-8ddab75516cf56dc008d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid 40V, Positive-QTOF	splash10-0fb9-2900000000-ef0f3a0c50ab3c264eeb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid 10V, Negative-QTOF	splash10-006x-0590000000-ae261ba0bcb1facc3929	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid 20V, Negative-QTOF	splash10-001i-5910000000-c048c448ce2bdea432f1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid 40V, Negative-QTOF	splash10-001i-9200000000-b377654db29a3c656ec5	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

151423

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

173480

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for (2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid (HMDB0246396)

MOL for HMDB0246396 ((2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid)

3D MOL for HMDB0246396 ((2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid)

3D SDF for HMDB0246396 ((2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid)

3D-SDF for HMDB0246396 ((2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid)

PDB for HMDB0246396 ((2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid)

3D PDB for HMDB0246396 ((2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid)

SMILES for HMDB0246396 ((2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid)

INCHI for HMDB0246396 ((2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid)

Structure for HMDB0246396 ((2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid)

3D Structure for HMDB0246396 ((2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra