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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:42:59 UTC

Update Date

2022-03-07 02:52:58 UTC

HMDB ID

HMDB0031412

Secondary Accession Numbers

HMDB31412

Metabolite Identification

Common Name

2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid

Description

2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid, also known as 2-amino-4-(lactoylamino)butyric acid or (2S)-2-amino-4-[(1,2-dihydroxypropylidene)amino]butanoate, belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom. Based on a literature review very few articles have been published on 2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid.

Structure

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

  Mrv0541 03191306222D          

 13 12  0  0  0  0            999 V2000
   -3.6588    4.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9443    5.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2299    4.9250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5154    5.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8009    4.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0865    5.3375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6280    4.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3425    5.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9443    6.1625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0865    6.1625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6280    4.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3732    5.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6588    4.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  9  2  0  0  0  0
  6 10  1  6  0  0  0
  7 11  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031412

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(O)C(=O)NCC[C@H](N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H14N2O4/c1-4(10)6(11)9-3-2-5(8)7(12)13/h4-5,10H,2-3,8H2,1H3,(H,9,11)(H,12,13)/t4?,5-/m0/s1

> <INCHI_KEY>
BKHCIFAZUHUBPL-AKGZTFGVSA-N

> <FORMULA>
C7H14N2O4

> <MOLECULAR_WEIGHT>
190.1971

> <EXACT_MASS>
190.095356946

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
18.710476264736148

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-(2-hydroxypropanamido)butanoic acid

> <ALOGPS_LOGP>
-3.01

> <JCHEM_LOGP>
-4.36430277010737

> <ALOGPS_LOGS>
-0.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.475779000819223

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.147427520040742

> <JCHEM_PKA_STRONGEST_BASIC>
9.088697560739835

> <JCHEM_POLAR_SURFACE_AREA>
112.65

> <JCHEM_REFRACTIVITY>
44.2038

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.15e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-(2-hydroxypropanamido)butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-MAR-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-MAR-13         0                                  
HETATM    1  C   UNK     0      -6.830   9.193   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.496   9.963   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -4.162   9.193   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -2.829   9.963   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.495   9.193   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.161   9.963   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.172   9.193   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.506   9.963   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -5.496  11.503   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0      -0.161  11.503   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0       1.172   7.653   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -8.163   9.963   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -6.830   7.653   0.000  0.00  0.00           C+0
CONECT    1    2   12   13                                                  
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    8   11                                                  
CONECT    8    7                                                            
CONECT    9    2                                                            
CONECT   10    6                                                            
CONECT   11    7                                                            
CONECT   12    1                                                            
CONECT   13    1                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

COMPND    HMDB0031412
HETATM    1  C1  UNL     1      -4.210  -0.833   0.038  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.210   0.241   0.393  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.522   1.376  -0.322  1.00  0.00           O  
HETATM    4  C3  UNL     1      -1.814  -0.218   0.130  1.00  0.00           C  
HETATM    5  O2  UNL     1      -1.452  -1.250   0.746  1.00  0.00           O  
HETATM    6  N1  UNL     1      -0.947   0.459  -0.756  1.00  0.00           N  
HETATM    7  C4  UNL     1       0.407   0.016  -1.011  1.00  0.00           C  
HETATM    8  C5  UNL     1       1.239   0.010   0.245  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.653  -0.453   0.047  1.00  0.00           C  
HETATM   10  N2  UNL     1       3.372  -0.425   1.340  1.00  0.00           N  
HETATM   11  C7  UNL     1       3.446   0.343  -0.899  1.00  0.00           C  
HETATM   12  O3  UNL     1       3.117   0.401  -2.102  1.00  0.00           O  
HETATM   13  O4  UNL     1       4.561   1.030  -0.461  1.00  0.00           O  
HETATM   14  H1  UNL     1      -4.045  -1.686   0.754  1.00  0.00           H  
HETATM   15  H2  UNL     1      -5.216  -0.394   0.170  1.00  0.00           H  
HETATM   16  H3  UNL     1      -4.135  -1.160  -1.019  1.00  0.00           H  
HETATM   17  H4  UNL     1      -3.288   0.401   1.489  1.00  0.00           H  
HETATM   18  H5  UNL     1      -3.814   2.067   0.317  1.00  0.00           H  
HETATM   19  H6  UNL     1      -1.306   1.308  -1.238  1.00  0.00           H  
HETATM   20  H7  UNL     1       0.343  -1.022  -1.453  1.00  0.00           H  
HETATM   21  H8  UNL     1       0.875   0.620  -1.831  1.00  0.00           H  
HETATM   22  H9  UNL     1       0.775  -0.680   0.983  1.00  0.00           H  
HETATM   23  H10 UNL     1       1.212   1.035   0.692  1.00  0.00           H  
HETATM   24  H11 UNL     1       2.663  -1.526  -0.247  1.00  0.00           H  
HETATM   25  H12 UNL     1       4.379  -0.341   1.129  1.00  0.00           H  
HETATM   26  H13 UNL     1       3.244  -1.352   1.838  1.00  0.00           H  
HETATM   27  H14 UNL     1       4.673   2.032  -0.506  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    4   17
CONECT    3   18
CONECT    4    5    5    6
CONECT    6    7   19
CONECT    7    8   20   21
CONECT    8    9   22   23
CONECT    9   10   11   24
CONECT   10   25   26
CONECT   11   12   12   13
CONECT   13   27
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoate	Generator
2-Amino-4-(lactoylamino)butyric acid	HMDB
2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid, 9ci	HMDB
(2S)-2-Amino-4-[(1,2-dihydroxypropylidene)amino]butanoate	HMDB

Chemical Formula

C₇H₁₄N₂O₄

Average Molecular Weight

190.1971

Monoisotopic Molecular Weight

190.095356946

IUPAC Name

(2S)-2-amino-4-(2-hydroxypropanamido)butanoic acid

Traditional Name

(2S)-2-amino-4-(2-hydroxypropanamido)butanoic acid

CAS Registry Number

38710-35-9

SMILES

CC(O)C(=O)NCC[C@H](N)C(O)=O

InChI Identifier

InChI=1S/C7H14N2O4/c1-4(10)6(11)9-3-2-5(8)7(12)13/h4-5,10H,2-3,8H2,1H3,(H,9,11)(H,12,13)/t4?,5-/m0/s1

InChI Key

BKHCIFAZUHUBPL-AKGZTFGVSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

L-alpha-amino acids

Alternative Parents

Substituents

L-alpha-amino acid
Fatty acid
Carboxamide group
Secondary alcohol
Amino acid
Secondary carboxylic acid amide
Carboxylic acid
Monocarboxylic acid or derivatives
Alcohol
Hydrocarbon derivative
Organic oxide
Primary amine
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Primary aliphatic amine
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0031412)
Cytoplasm (HMDB: HMDB0031412)

Source

Endogenous

Endogenous (HMDB: HMDB0031412)

Exogenous

Food

Food (HMDB: HMDB0031412)

Exogenous (HMDB: HMDB0031412)

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
Water Solubility	61.5 g/L	ALOGPS
logP	-3	ALOGPS
logP	-4.4	ChemAxon
logS	-0.49	ALOGPS
pKa (Strongest Acidic)	2.15	ChemAxon
pKa (Strongest Basic)	9.09	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	112.65 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	44.2 m³·mol⁻¹	ChemAxon
Polarizability	18.71 Å³	ChemAxon
Number of Rings	0	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
DarkChem	[M+H]+	145.052	31661259
DarkChem	[M-H]-	140.05	31661259
DeepCCS	[M+H]+	141.114	30932474
DeepCCS	[M-H]-	137.287	30932474
DeepCCS	[M-2H]-	174.647	30932474
DeepCCS	[M+Na]+	150.186	30932474
AllCCS	[M+H]+	142.4	32859911
AllCCS	[M+H-H2O]+	138.8	32859911
AllCCS	[M+NH4]+	145.8	32859911
AllCCS	[M+Na]+	146.7	32859911
AllCCS	[M-H]-	139.0	32859911
AllCCS	[M+Na-2H]-	140.3	32859911
AllCCS	[M+HCOO]-	141.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid	CC(O)C(=O)NCC[C@H](N)C(O)=O	2877.1	Standard polar	33892256
2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid	CC(O)C(=O)NCC[C@H](N)C(O)=O	1634.7	Standard non polar	33892256
2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid	CC(O)C(=O)NCC[C@H](N)C(O)=O	1955.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid,1TMS,isomer #1	CC(O[Si](C)(C)C)C(=O)NCC[C@H](N)C(=O)O	1855.6	Semi standard non polar	33892256
2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid,1TMS,isomer #2	CC(O)C(=O)NCC[C@H](N)C(=O)O[Si](C)(C)C	1803.3	Semi standard non polar	33892256
2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid,1TMS,isomer #3	CC(O)C(=O)NCC[C@H](N[Si](C)(C)C)C(=O)O	1872.2	Semi standard non polar	33892256
2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid,1TMS,isomer #4	CC(O)C(=O)N(CC[C@H](N)C(=O)O)[Si](C)(C)C	1847.9	Semi standard non polar	33892256
2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid,2TMS,isomer #1	CC(O[Si](C)(C)C)C(=O)NCC[C@H](N)C(=O)O[Si](C)(C)C	1861.6	Semi standard non polar	33892256
2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid,2TMS,isomer #2	CC(O[Si](C)(C)C)C(=O)NCC[C@H](N[Si](C)(C)C)C(=O)O	1908.8	Semi standard non polar	33892256
2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid,2TMS,isomer #3	CC(O[Si](C)(C)C)C(=O)N(CC[C@H](N)C(=O)O)[Si](C)(C)C	1921.8	Semi standard non polar	33892256
2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid,2TMS,isomer #4	CC(O)C(=O)NCC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C	1868.1	Semi standard non polar	33892256
2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid,2TMS,isomer #5	CC(O)C(=O)N(CC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1827.0	Semi standard non polar	33892256
2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid,2TMS,isomer #6	CC(O)C(=O)N(CC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	1917.1	Semi standard non polar	33892256
2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid,2TMS,isomer #7	CC(O)C(=O)NCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2040.3	Semi standard non polar	33892256
2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid,3TMS,isomer #1	CC(O[Si](C)(C)C)C(=O)NCC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C	1935.3	Semi standard non polar	33892256
2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid,3TMS,isomer #1	CC(O[Si](C)(C)C)C(=O)NCC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C	1942.5	Standard non polar	33892256
2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid,3TMS,isomer #2	CC(O[Si](C)(C)C)C(=O)N(CC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1928.8	Semi standard non polar	33892256
2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid,3TMS,isomer #2	CC(O[Si](C)(C)C)C(=O)N(CC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1960.8	Standard non polar	33892256
2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid,3TMS,isomer #3	CC(O[Si](C)(C)C)C(=O)N(CC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	1983.8	Semi standard non polar	33892256
2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid,3TMS,isomer #3	CC(O[Si](C)(C)C)C(=O)N(CC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	1955.4	Standard non polar	33892256
2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid,3TMS,isomer #4	CC(O[Si](C)(C)C)C(=O)NCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2074.0	Semi standard non polar	33892256
2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid,3TMS,isomer #4	CC(O[Si](C)(C)C)C(=O)NCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	1976.2	Standard non polar	33892256
2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid,3TMS,isomer #5	CC(O)C(=O)N(CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1909.0	Semi standard non polar	33892256
2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid,3TMS,isomer #5	CC(O)C(=O)N(CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1957.6	Standard non polar	33892256
2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid,3TMS,isomer #6	CC(O)C(=O)NCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2047.8	Semi standard non polar	33892256
2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid,3TMS,isomer #6	CC(O)C(=O)NCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1949.4	Standard non polar	33892256
2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid,3TMS,isomer #7	CC(O)C(=O)N(CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2044.5	Semi standard non polar	33892256
2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid,3TMS,isomer #7	CC(O)C(=O)N(CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2023.1	Standard non polar	33892256
2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid,4TMS,isomer #1	CC(O[Si](C)(C)C)C(=O)N(CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1979.2	Semi standard non polar	33892256
2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid,4TMS,isomer #1	CC(O[Si](C)(C)C)C(=O)N(CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2017.1	Standard non polar	33892256
2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid,4TMS,isomer #2	CC(O[Si](C)(C)C)C(=O)NCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2092.0	Semi standard non polar	33892256
2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid,4TMS,isomer #2	CC(O[Si](C)(C)C)C(=O)NCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2044.1	Standard non polar	33892256
2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid,4TMS,isomer #3	CC(O[Si](C)(C)C)C(=O)N(CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2114.2	Semi standard non polar	33892256
2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid,4TMS,isomer #3	CC(O[Si](C)(C)C)C(=O)N(CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2090.6	Standard non polar	33892256
2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid,4TMS,isomer #4	CC(O)C(=O)N(CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2057.6	Semi standard non polar	33892256
2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid,4TMS,isomer #4	CC(O)C(=O)N(CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2072.5	Standard non polar	33892256
2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid,5TMS,isomer #1	CC(O[Si](C)(C)C)C(=O)N(CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2157.3	Semi standard non polar	33892256
2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid,5TMS,isomer #1	CC(O[Si](C)(C)C)C(=O)N(CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2129.2	Standard non polar	33892256
2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid,1TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C(=O)NCC[C@H](N)C(=O)O	2125.4	Semi standard non polar	33892256
2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid,1TBDMS,isomer #2	CC(O)C(=O)NCC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C	2063.5	Semi standard non polar	33892256
2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid,1TBDMS,isomer #3	CC(O)C(=O)NCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O	2138.6	Semi standard non polar	33892256
2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid,1TBDMS,isomer #4	CC(O)C(=O)N(CC[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C	2092.7	Semi standard non polar	33892256
2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid,2TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C(=O)NCC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C	2323.5	Semi standard non polar	33892256
2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid,2TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)C(=O)NCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O	2395.8	Semi standard non polar	33892256
2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid,2TBDMS,isomer #3	CC(O[Si](C)(C)C(C)(C)C)C(=O)N(CC[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C	2397.4	Semi standard non polar	33892256
2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid,2TBDMS,isomer #4	CC(O)C(=O)NCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2351.6	Semi standard non polar	33892256
2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid,2TBDMS,isomer #5	CC(O)C(=O)N(CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2303.2	Semi standard non polar	33892256
2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid,2TBDMS,isomer #6	CC(O)C(=O)N(CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2396.3	Semi standard non polar	33892256
2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid,2TBDMS,isomer #7	CC(O)C(=O)NCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2478.8	Semi standard non polar	33892256
2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid,3TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C(=O)NCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2587.4	Semi standard non polar	33892256
2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid,3TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C(=O)NCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2514.8	Standard non polar	33892256
2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid,3TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)C(=O)N(CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2573.9	Semi standard non polar	33892256
2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid,3TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)C(=O)N(CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2564.1	Standard non polar	33892256
2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid,3TBDMS,isomer #3	CC(O[Si](C)(C)C(C)(C)C)C(=O)N(CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2670.3	Semi standard non polar	33892256
2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid,3TBDMS,isomer #3	CC(O[Si](C)(C)C(C)(C)C)C(=O)N(CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2547.6	Standard non polar	33892256
2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid,3TBDMS,isomer #4	CC(O[Si](C)(C)C(C)(C)C)C(=O)NCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2753.5	Semi standard non polar	33892256
2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid,3TBDMS,isomer #4	CC(O[Si](C)(C)C(C)(C)C)C(=O)NCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2548.9	Standard non polar	33892256
2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid,3TBDMS,isomer #5	CC(O)C(=O)N(CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2587.4	Semi standard non polar	33892256
2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid,3TBDMS,isomer #5	CC(O)C(=O)N(CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2558.1	Standard non polar	33892256
2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid,3TBDMS,isomer #6	CC(O)C(=O)NCC[C@@H](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	2730.6	Semi standard non polar	33892256
2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid,3TBDMS,isomer #6	CC(O)C(=O)NCC[C@@H](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	2548.1	Standard non polar	33892256
2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid,3TBDMS,isomer #7	CC(O)C(=O)N(CC[C@@H](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	2717.8	Semi standard non polar	33892256
2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid,3TBDMS,isomer #7	CC(O)C(=O)N(CC[C@@H](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	2603.4	Standard non polar	33892256
2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid,4TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C(=O)N(CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2838.3	Semi standard non polar	33892256
2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid,4TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C(=O)N(CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2749.5	Standard non polar	33892256
2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid,4TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)C(=O)NCC[C@@H](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	2961.5	Semi standard non polar	33892256
2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid,4TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)C(=O)NCC[C@@H](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	2765.6	Standard non polar	33892256
2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid,4TBDMS,isomer #3	CC(O[Si](C)(C)C(C)(C)C)C(=O)N(CC[C@@H](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	2994.3	Semi standard non polar	33892256
2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid,4TBDMS,isomer #3	CC(O[Si](C)(C)C(C)(C)C)C(=O)N(CC[C@@H](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	2807.0	Standard non polar	33892256
2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid,4TBDMS,isomer #4	CC(O)C(=O)N(CC[C@@H](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)[Si](C)(C)C(C)(C)C	2934.5	Semi standard non polar	33892256
2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid,4TBDMS,isomer #4	CC(O)C(=O)N(CC[C@@H](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)[Si](C)(C)C(C)(C)C	2826.2	Standard non polar	33892256
2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid,5TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C(=O)N(CC[C@@H](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)[Si](C)(C)C(C)(C)C	3199.5	Semi standard non polar	33892256
2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid,5TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C(=O)N(CC[C@@H](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)[Si](C)(C)C(C)(C)C	3004.4	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fka-9600000000-602d0f4d1d70bcf1ffa8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid GC-MS (2 TMS) - 70eV, Positive	splash10-01b9-7940000000-199932236c8367293cfc	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - 2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid 10V, Positive-QTOF	splash10-01ba-2900000000-09cb69061630cf1515ea	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid 20V, Positive-QTOF	splash10-00di-9700000000-6d8fa2bb41cbec0eb943	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid 40V, Positive-QTOF	splash10-00di-9100000000-705119b7bb2e9a3862c0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid 10V, Negative-QTOF	splash10-000i-2900000000-d25e675832d03656072c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid 20V, Negative-QTOF	splash10-00dr-7900000000-51d276852c9ebc6ddc0e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid 40V, Negative-QTOF	splash10-00di-9000000000-7bf4293c39d60aba5537	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid 10V, Positive-QTOF	splash10-014i-0900000000-6e496df559bef6f32fc8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid 20V, Positive-QTOF	splash10-0uxr-3900000000-8099847d1d399efbc8bc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid 40V, Positive-QTOF	splash10-0a4i-9000000000-6f285f3d9bee998f9454	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid 10V, Negative-QTOF	splash10-00kr-0900000000-23ec3d060b4deead95de	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid 20V, Negative-QTOF	splash10-000l-9200000000-b42db2165a20079aa20c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid 40V, Negative-QTOF	splash10-0002-9000000000-d488a01eda4d55ec3337	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB003488

KNApSAcK ID

Not Available

Chemspider ID

35013368

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751168

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid (HMDB0031412)

MOL for HMDB0031412 (2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid)

3D MOL for HMDB0031412 (2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid)

3D SDF for HMDB0031412 (2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid)

3D-SDF for HMDB0031412 (2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid)

PDB for HMDB0031412 (2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid)

3D PDB for HMDB0031412 (2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid)

SMILES for HMDB0031412 (2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid)

INCHI for HMDB0031412 (2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid)

Structure for HMDB0031412 (2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid)

3D Structure for HMDB0031412 (2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra