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Showing metabocard for 2-Amino-4-ethoxy-3-hydroxybutanoic acid (HMDB0032862)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:52:20 UTC
Update Date2022-03-07 02:53:29 UTC
HMDB IDHMDB0032862
Secondary Accession Numbers
  • HMDB32862
Metabolite Identification
Common Name2-Amino-4-ethoxy-3-hydroxybutanoic acid
Description2-Amino-4-ethoxy-3-hydroxybutanoic acid 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-4-ethoxy-3-hydroxybutanoic acid has been detected, but not quantified in, a few different foods, such as common mushrooms (Agaricus bisporus), mushrooms, and oyster mushrooms (Pleurotus ostreatus). This could make 2-amino-4-ethoxy-3-hydroxybutanoic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Amino-4-ethoxy-3-hydroxybutanoic acid.
Structure
Data?1563862318
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032862 (2-Amino-4-ethoxy-3-hydroxybutanoic acid)


  Mrv0541 05061306452D          

 11 10  0  0  0  0            999 V2000
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  9  6  2  0  0  0  0
 10  6  1  0  0  0  0
 11  2  1  0  0  0  0
 11  3  1  0  0  0  0
M  END
Download

3D MOL for HMDB0032862 (2-Amino-4-ethoxy-3-hydroxybutanoic acid)

HMDB0032862
     RDKit          3D
2-Amino-4-ethoxy-3-hydroxybutanoic acid
 24 23  0  0  0  0  0  0  0  0999 V2000
    3.0698   -0.7254   -0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0721   -0.8160    0.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0857    0.1540    0.6723 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918    0.0181   -0.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008    1.0578   -0.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3328    0.8506   -1.8879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7096    0.9117    0.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0928    1.1196    1.7581 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3079   -0.4309    0.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2350   -1.2160    1.3305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9424   -0.8099   -0.7902 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1301    0.2980   -0.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8702   -1.4923   -1.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0930   -0.9098    0.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5707   -0.7349    1.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6143   -1.8435    0.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0623   -0.9690   -0.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1518    0.1507   -1.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3308    2.0891   -0.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7689    0.3237   -2.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5340    1.6433    0.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0613    0.2354    2.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5335    1.8894    2.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4371   -0.2023   -1.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
 11 24  1  0
M  END
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3D SDF for HMDB0032862 (2-Amino-4-ethoxy-3-hydroxybutanoic acid)


  Mrv0541 05061306452D          

 11 10  0  0  0  0            999 V2000
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  9  6  2  0  0  0  0
 10  6  1  0  0  0  0
 11  2  1  0  0  0  0
 11  3  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032862

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOCC(O)C(N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H13NO4/c1-2-11-3-4(8)5(7)6(9)10/h4-5,8H,2-3,7H2,1H3,(H,9,10)

> <INCHI_KEY>
HGJWTABGNGOSDZ-UHFFFAOYSA-N

> <FORMULA>
C6H13NO4

> <MOLECULAR_WEIGHT>
163.1717

> <EXACT_MASS>
163.084457909

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
16.082952142159392

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-ethoxy-3-hydroxybutanoic acid

> <ALOGPS_LOGP>
-2.77

> <JCHEM_LOGP>
-3.5178631082057703

> <ALOGPS_LOGS>
0.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.854390704128246

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1839156229782786

> <JCHEM_PKA_STRONGEST_BASIC>
8.923446396918942

> <JCHEM_POLAR_SURFACE_AREA>
92.78

> <JCHEM_REFRACTIVITY>
37.5033

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.13e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-4-ethoxy-3-hydroxybutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0032862 (2-Amino-4-ethoxy-3-hydroxybutanoic acid)

HMDB0032862
     RDKit          3D
2-Amino-4-ethoxy-3-hydroxybutanoic acid
 24 23  0  0  0  0  0  0  0  0999 V2000
    3.0698   -0.7254   -0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0721   -0.8160    0.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0857    0.1540    0.6723 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918    0.0181   -0.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008    1.0578   -0.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3328    0.8506   -1.8879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7096    0.9117    0.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0928    1.1196    1.7581 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3079   -0.4309    0.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2350   -1.2160    1.3305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9424   -0.8099   -0.7902 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1301    0.2980   -0.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8702   -1.4923   -1.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0930   -0.9098    0.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5707   -0.7349    1.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6143   -1.8435    0.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0623   -0.9690   -0.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1518    0.1507   -1.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3308    2.0891   -0.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7689    0.3237   -2.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5340    1.6433    0.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0613    0.2354    2.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5335    1.8894    2.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4371   -0.2023   -1.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
 11 24  1  0
M  END
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PDB for HMDB0032862 (2-Amino-4-ethoxy-3-hydroxybutanoic acid)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       4.001   2.310   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0       2.667  -1.540   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       6.668   0.770   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       5.335  -1.540   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1   11                                                       
CONECT    3    4   11                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    9   10                                                  
CONECT    7    5                                                            
CONECT    8    4                                                            
CONECT    9    6                                                            
CONECT   10    6                                                            
CONECT   11    2    3                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0032862 (2-Amino-4-ethoxy-3-hydroxybutanoic acid)

COMPND    HMDB0032862
HETATM    1  C1  UNL     1       3.070  -0.725  -0.368  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.072  -0.816   0.737  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.086   0.154   0.672  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.392   0.018  -0.542  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.701   1.058  -0.663  1.00  0.00           C  
HETATM    6  O2  UNL     1      -1.333   0.851  -1.888  1.00  0.00           O  
HETATM    7  C5  UNL     1      -1.710   0.912   0.472  1.00  0.00           C  
HETATM    8  N1  UNL     1      -1.093   1.120   1.758  1.00  0.00           N  
HETATM    9  C6  UNL     1      -2.308  -0.431   0.368  1.00  0.00           C  
HETATM   10  O3  UNL     1      -2.235  -1.216   1.330  1.00  0.00           O  
HETATM   11  O4  UNL     1      -2.942  -0.810  -0.790  1.00  0.00           O  
HETATM   12  H1  UNL     1       3.130   0.298  -0.815  1.00  0.00           H  
HETATM   13  H2  UNL     1       2.870  -1.492  -1.172  1.00  0.00           H  
HETATM   14  H3  UNL     1       4.093  -0.910   0.055  1.00  0.00           H  
HETATM   15  H4  UNL     1       2.571  -0.735   1.729  1.00  0.00           H  
HETATM   16  H5  UNL     1       1.614  -1.844   0.714  1.00  0.00           H  
HETATM   17  H6  UNL     1      -0.062  -0.969  -0.667  1.00  0.00           H  
HETATM   18  H7  UNL     1       1.152   0.151  -1.337  1.00  0.00           H  
HETATM   19  H8  UNL     1      -0.331   2.089  -0.653  1.00  0.00           H  
HETATM   20  H9  UNL     1      -0.769   0.324  -2.485  1.00  0.00           H  
HETATM   21  H10 UNL     1      -2.534   1.643   0.344  1.00  0.00           H  
HETATM   22  H11 UNL     1      -1.061   0.235   2.312  1.00  0.00           H  
HETATM   23  H12 UNL     1      -1.533   1.889   2.310  1.00  0.00           H  
HETATM   24  H13 UNL     1      -3.437  -0.202  -1.419  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4
CONECT    4    5   17   18
CONECT    5    6    7   19
CONECT    6   20
CONECT    7    8    9   21
CONECT    8   22   23
CONECT    9   10   10   11
CONECT   11   24
END
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SMILES for HMDB0032862 (2-Amino-4-ethoxy-3-hydroxybutanoic acid)

CCOCC(O)C(N)C(O)=O
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INCHI for HMDB0032862 (2-Amino-4-ethoxy-3-hydroxybutanoic acid)

InChI=1S/C6H13NO4/c1-2-11-3-4(8)5(7)6(9)10/h4-5,8H,2-3,7H2,1H3,(H,9,10)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Amino-4-ethoxy-3-hydroxybutanoateGenerator
Chemical FormulaC6H13NO4
Average Molecular Weight163.1717
Monoisotopic Molecular Weight163.084457909
IUPAC Name2-amino-4-ethoxy-3-hydroxybutanoic acid
Traditional Name2-amino-4-ethoxy-3-hydroxybutanoic acid
CAS Registry Number98644-37-2
SMILES
CCOCC(O)C(N)C(O)=O
InChI Identifier
InChI=1S/C6H13NO4/c1-2-11-3-4(8)5(7)6(9)10/h4-5,8H,2-3,7H2,1H3,(H,9,10)
InChI KeyHGJWTABGNGOSDZ-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
  • Beta-hydroxy acid
  • Short-chain hydroxy acid
  • Fatty acid
  • Hydroxy acid
  • Amino acid
  • Secondary alcohol
  • Carboxylic acid
  • Dialkyl ether
  • Ether
  • Monocarboxylic acid or derivatives
  • Alcohol
  • Organonitrogen compound
  • Organooxygen compound
  • Primary aliphatic amine
  • Primary amine
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Carbonyl group
  • Organic oxygen compound
  • Amine
  • Organic nitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
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 Solubility313 g/LALOGPS
logP-2.8ALOGPS
logP-3.5ChemAxon
logS0.28ALOGPS
pKa (Strongest Acidic)2.18ChemAxon
pKa (Strongest Basic)8.92ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area92.78 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity37.5 m³·mol⁻¹ChemAxon
Polarizability16.08 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]+135.78531661259
DarkChem[M-H]-132.42531661259
DeepCCS[M+H]+132.3630932474
DeepCCS[M-H]-129.02830932474
DeepCCS[M-2H]-166.05630932474
DeepCCS[M+Na]+141.13130932474
AllCCS[M+H]+138.932859911
AllCCS[M+H-H2O]+135.032859911
AllCCS[M+NH4]+142.532859911
AllCCS[M+Na]+143.632859911
AllCCS[M-H]-133.932859911
AllCCS[M+Na-2H]-135.932859911
AllCCS[M+HCOO]-138.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Amino-4-ethoxy-3-hydroxybutanoic acidCCOCC(O)C(N)C(O)=O2573.8Standard polar33892256
2-Amino-4-ethoxy-3-hydroxybutanoic acidCCOCC(O)C(N)C(O)=O1305.7Standard non polar33892256
2-Amino-4-ethoxy-3-hydroxybutanoic acidCCOCC(O)C(N)C(O)=O1599.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Amino-4-ethoxy-3-hydroxybutanoic acid,1TMS,isomer #1CCOCC(O[Si](C)(C)C)C(N)C(=O)O1455.3Semi standard non polar33892256
2-Amino-4-ethoxy-3-hydroxybutanoic acid,1TMS,isomer #2CCOCC(O)C(N)C(=O)O[Si](C)(C)C1412.3Semi standard non polar33892256
2-Amino-4-ethoxy-3-hydroxybutanoic acid,1TMS,isomer #3CCOCC(O)C(N[Si](C)(C)C)C(=O)O1515.6Semi standard non polar33892256
2-Amino-4-ethoxy-3-hydroxybutanoic acid,2TMS,isomer #1CCOCC(O[Si](C)(C)C)C(N)C(=O)O[Si](C)(C)C1490.2Semi standard non polar33892256
2-Amino-4-ethoxy-3-hydroxybutanoic acid,2TMS,isomer #2CCOCC(O[Si](C)(C)C)C(N[Si](C)(C)C)C(=O)O1548.2Semi standard non polar33892256
2-Amino-4-ethoxy-3-hydroxybutanoic acid,2TMS,isomer #3CCOCC(O)C(N[Si](C)(C)C)C(=O)O[Si](C)(C)C1529.9Semi standard non polar33892256
2-Amino-4-ethoxy-3-hydroxybutanoic acid,2TMS,isomer #4CCOCC(O)C(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1719.5Semi standard non polar33892256
2-Amino-4-ethoxy-3-hydroxybutanoic acid,3TMS,isomer #1CCOCC(O[Si](C)(C)C)C(N[Si](C)(C)C)C(=O)O[Si](C)(C)C1588.8Semi standard non polar33892256
2-Amino-4-ethoxy-3-hydroxybutanoic acid,3TMS,isomer #1CCOCC(O[Si](C)(C)C)C(N[Si](C)(C)C)C(=O)O[Si](C)(C)C1617.2Standard non polar33892256
2-Amino-4-ethoxy-3-hydroxybutanoic acid,3TMS,isomer #2CCOCC(O[Si](C)(C)C)C(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1735.7Semi standard non polar33892256
2-Amino-4-ethoxy-3-hydroxybutanoic acid,3TMS,isomer #2CCOCC(O[Si](C)(C)C)C(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1650.8Standard non polar33892256
2-Amino-4-ethoxy-3-hydroxybutanoic acid,3TMS,isomer #3CCOCC(O)C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1729.6Semi standard non polar33892256
2-Amino-4-ethoxy-3-hydroxybutanoic acid,3TMS,isomer #3CCOCC(O)C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1631.7Standard non polar33892256
2-Amino-4-ethoxy-3-hydroxybutanoic acid,4TMS,isomer #1CCOCC(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1781.5Semi standard non polar33892256
2-Amino-4-ethoxy-3-hydroxybutanoic acid,4TMS,isomer #1CCOCC(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1730.3Standard non polar33892256
2-Amino-4-ethoxy-3-hydroxybutanoic acid,1TBDMS,isomer #1CCOCC(O[Si](C)(C)C(C)(C)C)C(N)C(=O)O1695.7Semi standard non polar33892256
2-Amino-4-ethoxy-3-hydroxybutanoic acid,1TBDMS,isomer #2CCOCC(O)C(N)C(=O)O[Si](C)(C)C(C)(C)C1643.6Semi standard non polar33892256
2-Amino-4-ethoxy-3-hydroxybutanoic acid,1TBDMS,isomer #3CCOCC(O)C(N[Si](C)(C)C(C)(C)C)C(=O)O1749.8Semi standard non polar33892256
2-Amino-4-ethoxy-3-hydroxybutanoic acid,2TBDMS,isomer #1CCOCC(O[Si](C)(C)C(C)(C)C)C(N)C(=O)O[Si](C)(C)C(C)(C)C1906.1Semi standard non polar33892256
2-Amino-4-ethoxy-3-hydroxybutanoic acid,2TBDMS,isomer #2CCOCC(O[Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)C(=O)O1964.7Semi standard non polar33892256
2-Amino-4-ethoxy-3-hydroxybutanoic acid,2TBDMS,isomer #3CCOCC(O)C(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C1959.0Semi standard non polar33892256
2-Amino-4-ethoxy-3-hydroxybutanoic acid,2TBDMS,isomer #4CCOCC(O)C(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2129.0Semi standard non polar33892256
2-Amino-4-ethoxy-3-hydroxybutanoic acid,3TBDMS,isomer #1CCOCC(O[Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2189.2Semi standard non polar33892256
2-Amino-4-ethoxy-3-hydroxybutanoic acid,3TBDMS,isomer #1CCOCC(O[Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2173.6Standard non polar33892256
2-Amino-4-ethoxy-3-hydroxybutanoic acid,3TBDMS,isomer #2CCOCC(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)C2358.1Semi standard non polar33892256
2-Amino-4-ethoxy-3-hydroxybutanoic acid,3TBDMS,isomer #2CCOCC(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)C2226.2Standard non polar33892256
2-Amino-4-ethoxy-3-hydroxybutanoic acid,3TBDMS,isomer #3CCOCC(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)C2361.3Semi standard non polar33892256
2-Amino-4-ethoxy-3-hydroxybutanoic acid,3TBDMS,isomer #3CCOCC(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)C2225.1Standard non polar33892256
2-Amino-4-ethoxy-3-hydroxybutanoic acid,4TBDMS,isomer #1CCOCC(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)C2610.1Semi standard non polar33892256
2-Amino-4-ethoxy-3-hydroxybutanoic acid,4TBDMS,isomer #1CCOCC(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)C2452.9Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Amino-4-ethoxy-3-hydroxybutanoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-05iu-9000000000-d569e08401a3e1501b0d2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Amino-4-ethoxy-3-hydroxybutanoic acid GC-MS (2 TMS) - 70eV, Positivesplash10-009g-9720000000-7ad572a46cd1a88b97a92017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Amino-4-ethoxy-3-hydroxybutanoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Amino-4-ethoxy-3-hydroxybutanoic acid 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-4-ethoxy-3-hydroxybutanoic acid 10V, Positive-QTOFsplash10-03dj-1900000000-68e535d6297ae00dd4eb2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-4-ethoxy-3-hydroxybutanoic acid 20V, Positive-QTOFsplash10-00xr-9600000000-513647a35f151f63c3f42016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-4-ethoxy-3-hydroxybutanoic acid 40V, Positive-QTOFsplash10-0kka-9200000000-de644c363a5ae98ec2dc2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-4-ethoxy-3-hydroxybutanoic acid 10V, Negative-QTOFsplash10-03di-4900000000-f999c2b90ba7b328a5ce2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-4-ethoxy-3-hydroxybutanoic acid 20V, Negative-QTOFsplash10-02g2-9600000000-42107d07885fb90bffdb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-4-ethoxy-3-hydroxybutanoic acid 40V, Negative-QTOFsplash10-006t-9000000000-bad43efffb21519f0b762016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-4-ethoxy-3-hydroxybutanoic acid 10V, Positive-QTOFsplash10-0301-4900000000-a3bd90d5e47702a60dec2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-4-ethoxy-3-hydroxybutanoic acid 20V, Positive-QTOFsplash10-00di-9400000000-7c263e920ef5a019f4342021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-4-ethoxy-3-hydroxybutanoic acid 40V, Positive-QTOFsplash10-0002-9100000000-f0b6db418ce0195812492021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-4-ethoxy-3-hydroxybutanoic acid 10V, Negative-QTOFsplash10-00r5-9600000000-7c63a8023593b20d3f012021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-4-ethoxy-3-hydroxybutanoic acid 20V, Negative-QTOFsplash10-00dm-9100000000-1a10a34b9d3635b2707c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-4-ethoxy-3-hydroxybutanoic acid 40V, Negative-QTOFsplash10-0007-9000000000-89fbdce1642aa21de8772021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB010840
KNApSAcK IDC00055021
Chemspider ID35013510
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound86136791
PDB IDNot Available
ChEBI ID173427
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .