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Showing metabocard for (2R,3R,4R)-2-Amino-4-hydroxy-3-methylpentanoic acid (HMDB0029449)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:30:28 UTC
Update Date2022-03-07 02:52:10 UTC
HMDB IDHMDB0029449
Secondary Accession Numbers
  • HMDB29449
Metabolite Identification
Common Name(2R,3R,4R)-2-Amino-4-hydroxy-3-methylpentanoic acid
Description(2r,3r,4r)-2-amino-4-hydroxy-3-methylpentanoic acid belongs to the class of organic compounds known as isoleucine and derivatives. Isoleucine and derivatives are compounds containing isoleucine or a derivative thereof resulting from reaction of isoleucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review a significant number of articles have been published on (2r,3r,4r)-2-amino-4-hydroxy-3-methylpentanoic acid.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029449 ((2R,3R,4R)-2-Amino-4-hydroxy-3-methylpentanoic acid)


  Mrv0541 02241210522D          

 10  9  0  0  0  0            999 V2000
    1.4854   -1.0721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6596   -0.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0825   -1.3200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4854    0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8246    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725   -0.6600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4025    0.4950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6596    0.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0817    0.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0817    1.3200    0.0000 C   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
  2  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0029449 ((2R,3R,4R)-2-Amino-4-hydroxy-3-methylpentanoic acid)

HMDB0242617
     RDKit          3D
(2S,3R,4S)-4-Hydroxyisoleucine
 23 22  0  0  0  0  0  0  0  0999 V2000
   -1.8958   -0.2122   -1.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5484   -0.3128    0.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4900    0.4346    1.1497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2042    0.1829    0.8134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0229    1.6455    0.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9619   -0.6952    0.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1862   -0.0104    1.0197 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105   -1.0684   -0.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4682   -1.7850   -1.5762 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3701   -0.6271   -1.5277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1702   -1.1933   -1.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1730    0.3688   -1.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576    0.3847   -1.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6446   -1.3794    0.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1954    0.4826    2.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2734    0.2072    1.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6543    1.6553   -0.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6043    2.1652    1.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9107    2.1786    0.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8794   -1.6425    1.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8697   -0.7476    1.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8779    0.5744    1.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2579   -0.6060   -1.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
 10 23  1  0
M  END
Download

3D SDF for HMDB0029449 ((2R,3R,4R)-2-Amino-4-hydroxy-3-methylpentanoic acid)


  Mrv0541 02241210522D          

 10  9  0  0  0  0            999 V2000
    1.4854   -1.0721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6596   -0.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0825   -1.3200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4854    0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8246    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725   -0.6600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4025    0.4950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6596    0.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0817    0.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0817    1.3200    0.0000 C   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
  2  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029449

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H13NO3/c1-3(4(2)8)5(7)6(9)10/h3-5,8H,7H2,1-2H3,(H,9,10)

> <INCHI_KEY>
OSCCDBFHNMXNME-UHFFFAOYSA-N

> <FORMULA>
C6H13NO3

> <MOLECULAR_WEIGHT>
147.1723

> <EXACT_MASS>
147.089543287

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
14.981836828228566

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-hydroxy-3-methylpentanoic acid

> <ALOGPS_LOGP>
-2.74

> <JCHEM_LOGP>
-2.931421757828279

> <ALOGPS_LOGS>
0.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.238137537934481

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.460320130533524

> <JCHEM_PKA_STRONGEST_BASIC>
9.215206644727141

> <JCHEM_POLAR_SURFACE_AREA>
83.55

> <JCHEM_REFRACTIVITY>
35.7416

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.17e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-4-hydroxy-3-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0029449 ((2R,3R,4R)-2-Amino-4-hydroxy-3-methylpentanoic acid)

HMDB0242617
     RDKit          3D
(2S,3R,4S)-4-Hydroxyisoleucine
 23 22  0  0  0  0  0  0  0  0999 V2000
   -1.8958   -0.2122   -1.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5484   -0.3128    0.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4900    0.4346    1.1497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2042    0.1829    0.8134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0229    1.6455    0.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9619   -0.6952    0.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1862   -0.0104    1.0197 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105   -1.0684   -0.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4682   -1.7850   -1.5762 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3701   -0.6271   -1.5277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1702   -1.1933   -1.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1730    0.3688   -1.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576    0.3847   -1.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6446   -1.3794    0.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1954    0.4826    2.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2734    0.2072    1.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6543    1.6553   -0.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6043    2.1652    1.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9107    2.1786    0.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8794   -1.6425    1.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8697   -0.7476    1.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8779    0.5744    1.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2579   -0.6060   -1.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
 10 23  1  0
M  END
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PDB for HMDB0029449 ((2R,3R,4R)-2-Amino-4-hydroxy-3-methylpentanoic acid)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       2.773  -2.001   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.231  -1.385   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.154  -2.464   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -2.773   1.232   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.539   0.308   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.002  -1.232   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0       2.618   0.924   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       1.231   0.153   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.153   0.924   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.153   2.464   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2                                                            
CONECT    4    5                                                            
CONECT    5    4    6    9                                                  
CONECT    6    5                                                            
CONECT    7    8                                                            
CONECT    8    2    7    9                                                  
CONECT    9    5    8   10                                                  
CONECT   10    9                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0029449 ((2R,3R,4R)-2-Amino-4-hydroxy-3-methylpentanoic acid)

COMPND    HMDB0246458
HETATM    1  C1  UNL     1      -1.695  -0.626   0.792  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.273  -0.127  -0.529  1.00  0.00           C  
HETATM    3  O1  UNL     1      -0.987  -1.241  -1.347  1.00  0.00           O  
HETATM    4  C3  UNL     1      -0.112   0.802  -0.567  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.389   2.051   0.239  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.194   0.215  -0.140  1.00  0.00           C  
HETATM    7  N1  UNL     1       1.210  -0.283   1.198  1.00  0.00           N  
HETATM    8  C6  UNL     1       1.678  -0.833  -1.090  1.00  0.00           C  
HETATM    9  O2  UNL     1       1.749  -0.617  -2.328  1.00  0.00           O  
HETATM   10  O3  UNL     1       2.073  -2.093  -0.659  1.00  0.00           O  
HETATM   11  H1  UNL     1      -2.784  -0.859   0.747  1.00  0.00           H  
HETATM   12  H2  UNL     1      -1.215  -1.609   1.075  1.00  0.00           H  
HETATM   13  H3  UNL     1      -1.599   0.109   1.624  1.00  0.00           H  
HETATM   14  H4  UNL     1      -2.131   0.379  -1.019  1.00  0.00           H  
HETATM   15  H5  UNL     1      -1.554  -2.018  -1.096  1.00  0.00           H  
HETATM   16  H6  UNL     1       0.010   1.131  -1.624  1.00  0.00           H  
HETATM   17  H7  UNL     1      -0.370   2.973  -0.381  1.00  0.00           H  
HETATM   18  H8  UNL     1       0.336   2.207   1.055  1.00  0.00           H  
HETATM   19  H9  UNL     1      -1.400   1.988   0.683  1.00  0.00           H  
HETATM   20  H10 UNL     1       1.948   1.040  -0.186  1.00  0.00           H  
HETATM   21  H11 UNL     1       2.149  -0.687   1.383  1.00  0.00           H  
HETATM   22  H12 UNL     1       1.099   0.506   1.882  1.00  0.00           H  
HETATM   23  H13 UNL     1       2.059  -2.406   0.289  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    4   14
CONECT    3   15
CONECT    4    5    6   16
CONECT    5   17   18   19
CONECT    6    7    8   20
CONECT    7   21   22
CONECT    8    9    9   10
CONECT   10   23
END
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SMILES for HMDB0029449 ((2R,3R,4R)-2-Amino-4-hydroxy-3-methylpentanoic acid)

CC(O)C(C)C(N)C(O)=O
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INCHI for HMDB0029449 ((2R,3R,4R)-2-Amino-4-hydroxy-3-methylpentanoic acid)

InChI=1S/C6H13NO3/c1-3(4(2)8)5(7)6(9)10/h3-5,8H,7H2,1-2H3,(H,9,10)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(2R,3R,4R)-2-Amino-4-hydroxy-3-methylpentanoateGenerator
2-amino-4-Hydroxy-3-methylpentanoic acidHMDB
D-xylo-FormHMDB
2-Amino-4-hydroxy-3-methylpentanoateGenerator
Chemical FormulaC6H13NO3
Average Molecular Weight147.1723
Monoisotopic Molecular Weight147.089543287
IUPAC Name2-amino-4-hydroxy-3-methylpentanoic acid
Traditional Name2-amino-4-hydroxy-3-methylpentanoic acid
CAS Registry NumberNot Available
SMILES
CC(O)C(C)C(N)C(O)=O
InChI Identifier
InChI=1S/C6H13NO3/c1-3(4(2)8)5(7)6(9)10/h3-5,8H,7H2,1-2H3,(H,9,10)
InChI KeyOSCCDBFHNMXNME-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as isoleucine and derivatives. Isoleucine and derivatives are compounds containing isoleucine or a derivative thereof resulting from reaction of isoleucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentIsoleucine and derivatives
Alternative Parents
Substituents
  • Isoleucine or derivatives
  • Alpha-amino acid
  • Branched fatty acid
  • Hydroxy fatty acid
  • Methyl-branched fatty acid
  • Short-chain hydroxy acid
  • Fatty acyl
  • Fatty acid
  • 1,3-aminoalcohol
  • Amino acid
  • Secondary alcohol
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Primary amine
  • Primary aliphatic amine
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organopnictogen compound
  • Amine
  • Organic oxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility217 g/LALOGPS
logP-2.7ALOGPS
logP-2.9ChemAxon
logS0.17ALOGPS
pKa (Strongest Acidic)2.46ChemAxon
pKa (Strongest Basic)9.22ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area83.55 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity35.74 m³·mol⁻¹ChemAxon
Polarizability14.98 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]+133.90731661259
DarkChem[M-H]-127.67231661259
DeepCCS[M+H]+129.26830932474
DeepCCS[M-H]-125.90730932474
DeepCCS[M-2H]-162.84530932474
DeepCCS[M+Na]+137.89630932474
AllCCS[M+H]+135.232859911
AllCCS[M+H-H2O]+131.332859911
AllCCS[M+NH4]+138.932859911
AllCCS[M+Na]+140.032859911
AllCCS[M-H]-129.832859911
AllCCS[M+Na-2H]-132.132859911
AllCCS[M+HCOO]-134.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(2R,3R,4R)-2-Amino-4-hydroxy-3-methylpentanoic acidCC(O)C(C)C(N)C(O)=O2467.0Standard polar33892256
(2R,3R,4R)-2-Amino-4-hydroxy-3-methylpentanoic acidCC(O)C(C)C(N)C(O)=O1288.2Standard non polar33892256
(2R,3R,4R)-2-Amino-4-hydroxy-3-methylpentanoic acidCC(O)C(C)C(N)C(O)=O1476.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(2R,3R,4R)-2-Amino-4-hydroxy-3-methylpentanoic acid,1TMS,isomer #1CC(O[Si](C)(C)C)C(C)C(N)C(=O)O1421.0Semi standard non polar33892256
(2R,3R,4R)-2-Amino-4-hydroxy-3-methylpentanoic acid,1TMS,isomer #2CC(O)C(C)C(N)C(=O)O[Si](C)(C)C1345.1Semi standard non polar33892256
(2R,3R,4R)-2-Amino-4-hydroxy-3-methylpentanoic acid,1TMS,isomer #3CC(O)C(C)C(N[Si](C)(C)C)C(=O)O1426.6Semi standard non polar33892256
(2R,3R,4R)-2-Amino-4-hydroxy-3-methylpentanoic acid,2TMS,isomer #1CC(O[Si](C)(C)C)C(C)C(N)C(=O)O[Si](C)(C)C1427.6Semi standard non polar33892256
(2R,3R,4R)-2-Amino-4-hydroxy-3-methylpentanoic acid,2TMS,isomer #2CC(O[Si](C)(C)C)C(C)C(N[Si](C)(C)C)C(=O)O1502.1Semi standard non polar33892256
(2R,3R,4R)-2-Amino-4-hydroxy-3-methylpentanoic acid,2TMS,isomer #3CC(O)C(C)C(N[Si](C)(C)C)C(=O)O[Si](C)(C)C1441.6Semi standard non polar33892256
(2R,3R,4R)-2-Amino-4-hydroxy-3-methylpentanoic acid,2TMS,isomer #4CC(O)C(C)C(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1649.7Semi standard non polar33892256
(2R,3R,4R)-2-Amino-4-hydroxy-3-methylpentanoic acid,3TMS,isomer #1CC(O[Si](C)(C)C)C(C)C(N[Si](C)(C)C)C(=O)O[Si](C)(C)C1528.5Semi standard non polar33892256
(2R,3R,4R)-2-Amino-4-hydroxy-3-methylpentanoic acid,3TMS,isomer #1CC(O[Si](C)(C)C)C(C)C(N[Si](C)(C)C)C(=O)O[Si](C)(C)C1503.2Standard non polar33892256
(2R,3R,4R)-2-Amino-4-hydroxy-3-methylpentanoic acid,3TMS,isomer #2CC(O[Si](C)(C)C)C(C)C(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1721.6Semi standard non polar33892256
(2R,3R,4R)-2-Amino-4-hydroxy-3-methylpentanoic acid,3TMS,isomer #2CC(O[Si](C)(C)C)C(C)C(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1560.3Standard non polar33892256
(2R,3R,4R)-2-Amino-4-hydroxy-3-methylpentanoic acid,3TMS,isomer #3CC(O)C(C)C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1647.2Semi standard non polar33892256
(2R,3R,4R)-2-Amino-4-hydroxy-3-methylpentanoic acid,3TMS,isomer #3CC(O)C(C)C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1557.2Standard non polar33892256
(2R,3R,4R)-2-Amino-4-hydroxy-3-methylpentanoic acid,4TMS,isomer #1CC(O[Si](C)(C)C)C(C)C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1750.5Semi standard non polar33892256
(2R,3R,4R)-2-Amino-4-hydroxy-3-methylpentanoic acid,4TMS,isomer #1CC(O[Si](C)(C)C)C(C)C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1632.9Standard non polar33892256
(2R,3R,4R)-2-Amino-4-hydroxy-3-methylpentanoic acid,1TBDMS,isomer #1CC(O[Si](C)(C)C(C)(C)C)C(C)C(N)C(=O)O1667.5Semi standard non polar33892256
(2R,3R,4R)-2-Amino-4-hydroxy-3-methylpentanoic acid,1TBDMS,isomer #2CC(O)C(C)C(N)C(=O)O[Si](C)(C)C(C)(C)C1580.0Semi standard non polar33892256
(2R,3R,4R)-2-Amino-4-hydroxy-3-methylpentanoic acid,1TBDMS,isomer #3CC(O)C(C)C(N[Si](C)(C)C(C)(C)C)C(=O)O1691.5Semi standard non polar33892256
(2R,3R,4R)-2-Amino-4-hydroxy-3-methylpentanoic acid,2TBDMS,isomer #1CC(O[Si](C)(C)C(C)(C)C)C(C)C(N)C(=O)O[Si](C)(C)C(C)(C)C1867.5Semi standard non polar33892256
(2R,3R,4R)-2-Amino-4-hydroxy-3-methylpentanoic acid,2TBDMS,isomer #2CC(O[Si](C)(C)C(C)(C)C)C(C)C(N[Si](C)(C)C(C)(C)C)C(=O)O1982.0Semi standard non polar33892256
(2R,3R,4R)-2-Amino-4-hydroxy-3-methylpentanoic acid,2TBDMS,isomer #3CC(O)C(C)C(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C1896.3Semi standard non polar33892256
(2R,3R,4R)-2-Amino-4-hydroxy-3-methylpentanoic acid,2TBDMS,isomer #4CC(O)C(C)C(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2046.6Semi standard non polar33892256
(2R,3R,4R)-2-Amino-4-hydroxy-3-methylpentanoic acid,3TBDMS,isomer #1CC(O[Si](C)(C)C(C)(C)C)C(C)C(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2155.6Semi standard non polar33892256
(2R,3R,4R)-2-Amino-4-hydroxy-3-methylpentanoic acid,3TBDMS,isomer #1CC(O[Si](C)(C)C(C)(C)C)C(C)C(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2122.6Standard non polar33892256
(2R,3R,4R)-2-Amino-4-hydroxy-3-methylpentanoic acid,3TBDMS,isomer #2CC(O[Si](C)(C)C(C)(C)C)C(C)C(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2338.1Semi standard non polar33892256
(2R,3R,4R)-2-Amino-4-hydroxy-3-methylpentanoic acid,3TBDMS,isomer #2CC(O[Si](C)(C)C(C)(C)C)C(C)C(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2191.7Standard non polar33892256
(2R,3R,4R)-2-Amino-4-hydroxy-3-methylpentanoic acid,3TBDMS,isomer #3CC(O)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)C2264.2Semi standard non polar33892256
(2R,3R,4R)-2-Amino-4-hydroxy-3-methylpentanoic acid,3TBDMS,isomer #3CC(O)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)C2180.0Standard non polar33892256
(2R,3R,4R)-2-Amino-4-hydroxy-3-methylpentanoic acid,4TBDMS,isomer #1CC(O[Si](C)(C)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)C2562.2Semi standard non polar33892256
(2R,3R,4R)-2-Amino-4-hydroxy-3-methylpentanoic acid,4TBDMS,isomer #1CC(O[Si](C)(C)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)C2423.5Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (2R,3R,4R)-2-Amino-4-hydroxy-3-methylpentanoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fl0-9200000000-5e704d1aac6c7acd6da22017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2R,3R,4R)-2-Amino-4-hydroxy-3-methylpentanoic acid GC-MS (2 TMS) - 70eV, Positivesplash10-00fv-9160000000-6a94b08ff88b3dbcb96e2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2R,3R,4R)-2-Amino-4-hydroxy-3-methylpentanoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2R,3R,4R)-2-Amino-4-hydroxy-3-methylpentanoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2R,3R,4R)-2-Amino-4-hydroxy-3-methylpentanoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2R,3R,4R)-2-Amino-4-hydroxy-3-methylpentanoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2R,3R,4R)-2-Amino-4-hydroxy-3-methylpentanoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2R,3R,4R)-2-Amino-4-hydroxy-3-methylpentanoic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2R,3R,4R)-2-Amino-4-hydroxy-3-methylpentanoic acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2R,3R,4R)-2-Amino-4-hydroxy-3-methylpentanoic acid GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2R,3R,4R)-2-Amino-4-hydroxy-3-methylpentanoic acid GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2R,3R,4R)-2-Amino-4-hydroxy-3-methylpentanoic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2R,3R,4R)-2-Amino-4-hydroxy-3-methylpentanoic acid GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2R,3R,4R)-2-Amino-4-hydroxy-3-methylpentanoic acid GC-MS (TBDMS_2_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2R,3R,4R)-2-Amino-4-hydroxy-3-methylpentanoic acid GC-MS (TBDMS_2_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2R,3R,4R)-2-Amino-4-hydroxy-3-methylpentanoic acid 10V, Positive-QTOFsplash10-0f89-3900000000-26edd49f5fe2fb2f62192016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2R,3R,4R)-2-Amino-4-hydroxy-3-methylpentanoic acid 20V, Positive-QTOFsplash10-0f89-9400000000-58f4063f75b4cd569e882016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2R,3R,4R)-2-Amino-4-hydroxy-3-methylpentanoic acid 40V, Positive-QTOFsplash10-0a4i-9000000000-eb6b347da111b2c649682016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2R,3R,4R)-2-Amino-4-hydroxy-3-methylpentanoic acid 10V, Negative-QTOFsplash10-0002-1900000000-d4afdd9fec8ef0b004e52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2R,3R,4R)-2-Amino-4-hydroxy-3-methylpentanoic acid 20V, Negative-QTOFsplash10-0fk9-9500000000-446775388f2f8c0124f12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2R,3R,4R)-2-Amino-4-hydroxy-3-methylpentanoic acid 40V, Negative-QTOFsplash10-05fr-9000000000-8ce93c14af3a4186de222016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2R,3R,4R)-2-Amino-4-hydroxy-3-methylpentanoic acid 10V, Negative-QTOFsplash10-004r-8900000000-4da9a0e3027f8d8582a02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2R,3R,4R)-2-Amino-4-hydroxy-3-methylpentanoic acid 20V, Negative-QTOFsplash10-00dm-9300000000-fb2fbeb9d9503e3ff8c62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2R,3R,4R)-2-Amino-4-hydroxy-3-methylpentanoic acid 40V, Negative-QTOFsplash10-0006-9000000000-68604a9b0cd908dc35502021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2R,3R,4R)-2-Amino-4-hydroxy-3-methylpentanoic acid 10V, Positive-QTOFsplash10-001i-6900000000-6884713204e7e2de4e9f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2R,3R,4R)-2-Amino-4-hydroxy-3-methylpentanoic acid 20V, Positive-QTOFsplash10-05ai-9100000000-a5f9f3396d61c858a6f52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2R,3R,4R)-2-Amino-4-hydroxy-3-methylpentanoic acid 40V, Positive-QTOFsplash10-0a4i-9000000000-ed4887dab5efc5ce1f2a2021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart 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 IDNot Available
KNApSAcK IDNot Available
Chemspider ID314416
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
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.. .