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Showing metabocard for Threo-3-Hydroxy-2-methylbutyric acid (HMDB0059770)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2013-02-26 19:03:14 UTC
Update Date2023-02-21 17:29:22 UTC
HMDB IDHMDB0059770
Secondary Accession Numbers
  • HMDB59770
Metabolite Identification
Common NameThreo-3-Hydroxy-2-methylbutyric acid
DescriptionThreo-3-Hydroxy-2-methylbutyric acid belongs to the class of organic compounds known as beta hydroxy acids and derivatives. Beta hydroxy acids and derivatives are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom. Threo-3-Hydroxy-2-methylbutyric acid is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1677000562
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0059770 (Threo-3-Hydroxy-2-methylbutyric acid)

2,3,4,5-tetrahydroxypentanoic acid
  Mrv0541 02261312032D          

  9  8  0  0  0  0            999 V2000
    4.6848    1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3993    2.0920    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1138    1.6795    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8282    2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5427    1.6795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2572    2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3993    2.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1138    0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8282    2.9170    0.0000 O   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
  2  7  1  6  0  0  0
  3  8  1  6  0  0  0
  4  9  2  0  0  0  0
M  END
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3D MOL for HMDB0059770 (Threo-3-Hydroxy-2-methylbutyric acid)

HMDB0059770
     RDKit          3D
Threo-3-Hydroxy-2-methylbutyric acid
 21 20  0  0  0  0  0  0  0  0999 V2000
    2.8319   -1.0849    0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5751   -0.7642   -0.4581 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9198    0.3688   -0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4626    1.0738    0.8448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3932    0.7157   -0.6074 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9034    1.9947    0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3920   -0.4105   -0.4622 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6317   -0.7681    0.9849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8888   -1.5472   -1.0918 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2379   -0.2495    0.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7785   -1.9911    0.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5128   -1.2847   -0.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3002    0.9345   -1.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2126    2.8081   -0.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8389    1.9723    1.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9029    2.2350   -0.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3317   -0.1001   -0.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6601    0.1426    1.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6184   -1.2587    1.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8708   -1.4986    1.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3740   -1.2880   -1.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  5 13  1  6
  6 14  1  0
  6 15  1  0
  6 16  1  0
  7 17  1  6
  8 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
M  END
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3D SDF for HMDB0059770 (Threo-3-Hydroxy-2-methylbutyric acid)

2,3,4,5-tetrahydroxypentanoic acid
  Mrv0541 02261312032D          

  9  8  0  0  0  0            999 V2000
    4.6848    1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3993    2.0920    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1138    1.6795    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8282    2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5427    1.6795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2572    2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3993    2.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1138    0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8282    2.9170    0.0000 O   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
  2  7  1  6  0  0  0
  3  8  1  6  0  0  0
  4  9  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059770

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)[C@H](C)[C@H](C)O

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O3/c1-4(5(2)7)6(8)9-3/h4-5,7H,1-3H3/t4-,5+/m1/s1

> <INCHI_KEY>
FFJMPYODEQVBEX-UHNVWZDZSA-N

> <FORMULA>
C6H12O3

> <MOLECULAR_WEIGHT>
132.1577

> <EXACT_MASS>
132.07864425

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
13.846152915523357

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2R,3S)-3-hydroxy-2-methylbutanoate

> <ALOGPS_LOGP>
0.23

> <JCHEM_LOGP>
0.30187433500000005

> <ALOGPS_LOGS>
0.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.027511667426758

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7867663966675362

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
32.807700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.78e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2R,3S)-3-hydroxy-2-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0059770 (Threo-3-Hydroxy-2-methylbutyric acid)

HMDB0059770
     RDKit          3D
Threo-3-Hydroxy-2-methylbutyric acid
 21 20  0  0  0  0  0  0  0  0999 V2000
    2.8319   -1.0849    0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5751   -0.7642   -0.4581 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9198    0.3688   -0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4626    1.0738    0.8448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3932    0.7157   -0.6074 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9034    1.9947    0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3920   -0.4105   -0.4622 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6317   -0.7681    0.9849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8888   -1.5472   -1.0918 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2379   -0.2495    0.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7785   -1.9911    0.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5128   -1.2847   -0.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3002    0.9345   -1.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2126    2.8081   -0.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8389    1.9723    1.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9029    2.2350   -0.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3317   -0.1001   -0.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6601    0.1426    1.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6184   -1.2587    1.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8708   -1.4986    1.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3740   -1.2880   -1.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  5 13  1  6
  6 14  1  0
  6 15  1  0
  6 16  1  0
  7 17  1  6
  8 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
M  END
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PDB for HMDB0059770 (Threo-3-Hydroxy-2-methylbutyric acid)

HEADER    PROTEIN                                 26-FEB-13   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 2,3,4,5-tetrahydroxypentanoic acid                
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-FEB-13         0                                  
HETATM    1  C   UNK     0       8.745   3.135   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.079   3.905   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.412   3.135   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.746   3.905   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      14.080   3.135   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      15.413   3.905   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      10.079   5.445   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      11.412   1.595   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      12.746   5.445   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    2                                                            
CONECT    8    3                                                            
CONECT    9    4                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0059770 (Threo-3-Hydroxy-2-methylbutyric acid)

COMPND    HMDB0059770
HETATM    1  C1  UNL     1       2.832  -1.085   0.104  1.00  0.00           C  
HETATM    2  O1  UNL     1       1.575  -0.764  -0.458  1.00  0.00           O  
HETATM    3  C2  UNL     1       0.920   0.369  -0.029  1.00  0.00           C  
HETATM    4  O2  UNL     1       1.463   1.074   0.845  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.393   0.716  -0.607  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.903   1.995   0.024  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.392  -0.410  -0.462  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.632  -0.768   0.985  1.00  0.00           C  
HETATM    9  O3  UNL     1      -0.889  -1.547  -1.092  1.00  0.00           O  
HETATM   10  H1  UNL     1       3.238  -0.249   0.706  1.00  0.00           H  
HETATM   11  H2  UNL     1       2.778  -1.991   0.750  1.00  0.00           H  
HETATM   12  H3  UNL     1       3.513  -1.285  -0.774  1.00  0.00           H  
HETATM   13  H4  UNL     1      -0.300   0.935  -1.702  1.00  0.00           H  
HETATM   14  H5  UNL     1      -0.213   2.808  -0.346  1.00  0.00           H  
HETATM   15  H6  UNL     1      -0.839   1.972   1.129  1.00  0.00           H  
HETATM   16  H7  UNL     1      -1.903   2.235  -0.352  1.00  0.00           H  
HETATM   17  H8  UNL     1      -2.332  -0.100  -0.949  1.00  0.00           H  
HETATM   18  H9  UNL     1      -1.660   0.143   1.641  1.00  0.00           H  
HETATM   19  H10 UNL     1      -2.618  -1.259   1.119  1.00  0.00           H  
HETATM   20  H11 UNL     1      -0.871  -1.499   1.368  1.00  0.00           H  
HETATM   21  H12 UNL     1      -0.374  -1.288  -1.899  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6    7   13
CONECT    6   14   15   16
CONECT    7    8    9   17
CONECT    8   18   19   20
CONECT    9   21
END
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SMILES for HMDB0059770 (Threo-3-Hydroxy-2-methylbutyric acid)

COC(=O)[C@H](C)[C@H](C)O
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INCHI for HMDB0059770 (Threo-3-Hydroxy-2-methylbutyric acid)

InChI=1S/C6H12O3/c1-4(5(2)7)6(8)9-3/h4-5,7H,1-3H3/t4-,5+/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Threo-3-hydroxy-2-methylbutyrateGenerator
Methyl (2R,3S)-3-hydroxy-2-methylbutanoic acidGenerator
Chemical FormulaC6H12O3
Average Molecular Weight132.1577
Monoisotopic Molecular Weight132.07864425
IUPAC Namemethyl (2R,3S)-3-hydroxy-2-methylbutanoate
Traditional Namemethyl (2R,3S)-3-hydroxy-2-methylbutanoate
CAS Registry NumberNot Available
SMILES
COC(=O)[C@H](C)[C@H](C)O
InChI Identifier
InChI=1S/C6H12O3/c1-4(5(2)7)6(8)9-3/h4-5,7H,1-3H3/t4-,5+/m1/s1
InChI KeyFFJMPYODEQVBEX-UHNVWZDZSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as beta hydroxy acids and derivatives. Beta hydroxy acids and derivatives are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassHydroxy acids and derivatives
Sub ClassBeta hydroxy acids and derivatives
Direct ParentBeta hydroxy acids and derivatives
Alternative Parents
Substituents
  • Fatty acid ester
  • Beta-hydroxy acid
  • Fatty acyl
  • Methyl ester
  • Secondary alcohol
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
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 Solubility278 g/LALOGPS
logP0.23ALOGPS
logP0.3ChemAxon
logS0.32ALOGPS
pKa (Strongest Acidic)15.03ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity32.81 m³·mol⁻¹ChemAxon
Polarizability13.85 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]+130.80631661259
DarkChem[M-H]-127.10231661259
DeepCCS[M+H]+132.89330932474
DeepCCS[M-H]-130.49830932474
DeepCCS[M-2H]-165.74630932474
DeepCCS[M+Na]+140.62130932474
AllCCS[M+H]+132.532859911
AllCCS[M+H-H2O]+128.532859911
AllCCS[M+NH4]+136.332859911
AllCCS[M+Na]+137.432859911
AllCCS[M-H]-129.632859911
AllCCS[M+Na-2H]-132.532859911
AllCCS[M+HCOO]-135.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Threo-3-Hydroxy-2-methylbutyric acidCOC(=O)[C@H](C)[C@H](C)O1494.3Standard polar33892256
Threo-3-Hydroxy-2-methylbutyric acidCOC(=O)[C@H](C)[C@H](C)O959.5Standard non polar33892256
Threo-3-Hydroxy-2-methylbutyric acidCOC(=O)[C@H](C)[C@H](C)O977.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Threo-3-Hydroxy-2-methylbutyric acid,1TMS,isomer #1COC(=O)[C@H](C)[C@H](C)O[Si](C)(C)C1067.3Semi standard non polar33892256
Threo-3-Hydroxy-2-methylbutyric acid,1TBDMS,isomer #1COC(=O)[C@H](C)[C@H](C)O[Si](C)(C)C(C)(C)C1293.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Threo-3-Hydroxy-2-methylbutyric acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-00dm-9100000000-e2022a09cdb21344fc292017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Threo-3-Hydroxy-2-methylbutyric acid GC-MS (1 TMS) - 70eV, Positivesplash10-01dr-8900000000-5c4a46a1790da132b3562017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Threo-3-Hydroxy-2-methylbutyric acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Threo-3-Hydroxy-2-methylbutyric 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 - Threo-3-Hydroxy-2-methylbutyric acid 10V, Positive-QTOFsplash10-00lr-0900000000-c7bdb4cc5ac0570fd27b2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Threo-3-Hydroxy-2-methylbutyric acid 20V, Positive-QTOFsplash10-00lr-5900000000-dd84da0024afb04a6a712017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Threo-3-Hydroxy-2-methylbutyric acid 40V, Positive-QTOFsplash10-0a4i-9000000000-c351fed5f26bd0999d6c2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Threo-3-Hydroxy-2-methylbutyric acid 10V, Negative-QTOFsplash10-001i-1900000000-c12699e8733d1aaf15a22017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Threo-3-Hydroxy-2-methylbutyric acid 20V, Negative-QTOFsplash10-05ai-9500000000-74d6fc91bfb68b52f8382017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Threo-3-Hydroxy-2-methylbutyric acid 40V, Negative-QTOFsplash10-0a4i-9000000000-884b56f8ee0c20f5bcce2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Threo-3-Hydroxy-2-methylbutyric acid 10V, Negative-QTOFsplash10-001r-9600000000-789908bc3bd6a8b99b822021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Threo-3-Hydroxy-2-methylbutyric acid 20V, Negative-QTOFsplash10-0a4i-9000000000-ce9ed5d884496c733c3d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Threo-3-Hydroxy-2-methylbutyric acid 40V, Negative-QTOFsplash10-0006-9000000000-e967de533936fbe262042021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Threo-3-Hydroxy-2-methylbutyric acid 10V, Positive-QTOFsplash10-0019-9200000000-04705772c570b4df86072021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Threo-3-Hydroxy-2-methylbutyric acid 20V, Positive-QTOFsplash10-000t-9000000000-ffc4df2e39a26c66313f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Threo-3-Hydroxy-2-methylbutyric acid 40V, Positive-QTOFsplash10-052b-9000000000-d51d754e6508e4a6b7ea2021-09-22Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound642248
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 ReferencesNot Available