Hmdb loader

Showing metabocard for (2S,3R)-3-Hydroxy-2-methylbutanoic acid (HMDB0000351)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2023-02-21 17:14:45 UTC
HMDB IDHMDB0000351
Secondary Accession Numbers
  • HMDB00351
Metabolite Identification
Common Name(2S,3R)-3-Hydroxy-2-methylbutanoic acid
Description(2S,3R)-3-Hydroxy-2-methylbutanoic acid, also known as 3-hydroxy-2-methyl-[R-(r*,s*)]-butanoate or (2S,3R)-nilic acid, belongs to the class of organic compounds known as hydroxy fatty acids. These are fatty acids in which the chain bears a hydroxyl group. Based on a literature review very few articles have been published on (2S,3R)-3-Hydroxy-2-methylbutanoic acid.
Structure
Data?1676999684
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0000351 ((2S,3R)-3-Hydroxy-2-methylbutanoic acid)


  Mrv1652305311917012D          

  8  7  0  0  0  0            999 V2000
    2.7237    0.1223    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4382   -0.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7237    0.9473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0092   -0.2901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0092   -1.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2948    0.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2948    0.9473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5803   -0.2901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  1  3  1  6  0  0  0
  6  8  1  0  0  0  0
M  END
Download

3D MOL for HMDB0000351 ((2S,3R)-3-Hydroxy-2-methylbutanoic acid)

HMDB0000351
     RDKit          3D
(2S,3R)-3-Hydroxy-2-methylbutanoic acid
 18 17  0  0  0  0  0  0  0  0999 V2000
    0.7526   -1.5741    0.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4940   -0.3975   -0.4991 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3398    0.7267   -0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1321    0.6460    0.8314 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2824    1.9069   -0.8464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9826   -0.1176   -0.4417 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4660    0.2413    0.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4050    0.8048   -1.3856 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7914   -1.9018    0.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0049   -2.3417    0.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7115   -1.1530    1.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7153   -0.7299   -1.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6718    2.7630   -0.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4932   -1.0882   -0.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4574    0.7674    0.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7888    0.9626    1.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6433   -0.6640    1.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6497    1.1491   -1.9227 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
  2  6  1  0
  6  7  1  0
  6  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  6
  5 13  1  0
  6 14  1  6
  7 15  1  0
  7 16  1  0
  7 17  1  0
  8 18  1  0
M  END
Download

3D SDF for HMDB0000351 ((2S,3R)-3-Hydroxy-2-methylbutanoic acid)


  Mrv1652305311917012D          

  8  7  0  0  0  0            999 V2000
    2.7237    0.1223    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4382   -0.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7237    0.9473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0092   -0.2901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0092   -1.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2948    0.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2948    0.9473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5803   -0.2901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  1  3  1  6  0  0  0
  6  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0000351

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O3/c1-3(4(2)6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/t3-,4+/m0/s1

> <INCHI_KEY>
VEXDRERIMPLZLU-IUYQGCFVSA-N

> <FORMULA>
C5H10O3

> <MOLECULAR_WEIGHT>
118.1311

> <EXACT_MASS>
118.062994186

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
11.764471631184456

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R)-3-hydroxy-2-methylbutanoic acid

> <ALOGPS_LOGP>
-0.13

> <JCHEM_LOGP>
0.1559802790000001

> <ALOGPS_LOGS>
0.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.303379950745505

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.513689206767185

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7866129389831196

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
28.038600000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.36e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R)-3-hydroxy-2-methylbutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0000351 ((2S,3R)-3-Hydroxy-2-methylbutanoic acid)

HMDB0000351
     RDKit          3D
(2S,3R)-3-Hydroxy-2-methylbutanoic acid
 18 17  0  0  0  0  0  0  0  0999 V2000
    0.7526   -1.5741    0.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4940   -0.3975   -0.4991 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3398    0.7267   -0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1321    0.6460    0.8314 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2824    1.9069   -0.8464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9826   -0.1176   -0.4417 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4660    0.2413    0.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4050    0.8048   -1.3856 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7914   -1.9018    0.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0049   -2.3417    0.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7115   -1.1530    1.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7153   -0.7299   -1.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6718    2.7630   -0.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4932   -1.0882   -0.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4574    0.7674    0.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7888    0.9626    1.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6433   -0.6640    1.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6497    1.1491   -1.9227 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
  2  6  1  0
  6  7  1  0
  6  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  6
  5 13  1  0
  6 14  1  6
  7 15  1  0
  7 16  1  0
  7 17  1  0
  8 18  1  0
M  END
Download

PDB for HMDB0000351 ((2S,3R)-3-Hydroxy-2-methylbutanoic acid)

HEADER    PROTEIN                                 31-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-MAY-19         0                                  
HETATM    1  C   UNK     0       5.084   0.228   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.418  -0.542   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.084   1.768   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       3.751  -0.542   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.751  -2.082   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.417   0.228   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.417   1.768   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       1.083  -0.542   0.000  0.00  0.00           O+0
CONECT    1    2    4    3                                                  
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    1    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
Download

3D PDB for HMDB0000351 ((2S,3R)-3-Hydroxy-2-methylbutanoic acid)

COMPND    HMDB0000351
HETATM    1  C1  UNL     1       0.753  -1.574   0.447  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.494  -0.397  -0.499  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.340   0.727  -0.133  1.00  0.00           C  
HETATM    4  O1  UNL     1       2.132   0.646   0.831  1.00  0.00           O  
HETATM    5  O2  UNL     1       1.282   1.907  -0.846  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.983  -0.118  -0.442  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.466   0.241   0.931  1.00  0.00           C  
HETATM    8  O3  UNL     1      -1.405   0.805  -1.386  1.00  0.00           O  
HETATM    9  H1  UNL     1       1.791  -1.902   0.235  1.00  0.00           H  
HETATM   10  H2  UNL     1      -0.005  -2.342   0.270  1.00  0.00           H  
HETATM   11  H3  UNL     1       0.711  -1.153   1.469  1.00  0.00           H  
HETATM   12  H4  UNL     1       0.715  -0.730  -1.544  1.00  0.00           H  
HETATM   13  H5  UNL     1       1.672   2.763  -0.489  1.00  0.00           H  
HETATM   14  H6  UNL     1      -1.493  -1.088  -0.712  1.00  0.00           H  
HETATM   15  H7  UNL     1      -2.457   0.767   0.811  1.00  0.00           H  
HETATM   16  H8  UNL     1      -0.789   0.963   1.430  1.00  0.00           H  
HETATM   17  H9  UNL     1      -1.643  -0.664   1.548  1.00  0.00           H  
HETATM   18  H10 UNL     1      -0.650   1.149  -1.923  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3    6   12
CONECT    3    4    4    5
CONECT    5   13
CONECT    6    7    8   14
CONECT    7   15   16   17
CONECT    8   18
END
Download

SMILES for HMDB0000351 ((2S,3R)-3-Hydroxy-2-methylbutanoic acid)

C[C@@H](O)[C@H](C)C(O)=O
Download

INCHI for HMDB0000351 ((2S,3R)-3-Hydroxy-2-methylbutanoic acid)

InChI=1S/C5H10O3/c1-3(4(2)6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/t3-,4+/m0/s1
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(2S,3R)-3-Hydroxy-2-methylbutanoateGenerator
3-Hydroxy-2-methyl-[R-(r*,s*)]-butanoateHMDB
3-Hydroxy-2-methyl-[R-(r*,s*)]-butanoic acidHMDB
3-Hydroxy-2-methyl-[R-(R,S)]-butanoateHMDB
(2S,3R)-3-Hydroxy-2-methylbutyric acidHMDB
(2S,3R)-Nilic acidHMDB
3-Hydroxy-2-methyl-[R-(R,S)]-butanoic acidHMDB
HMBAHMDB
(2S,3R)-3-Hydroxy-2-methylbutanoic acidHMDB
Chemical FormulaC5H10O3
Average Molecular Weight118.1311
Monoisotopic Molecular Weight118.062994186
IUPAC Name(2S,3R)-3-hydroxy-2-methylbutanoic acid
Traditional Name(2S,3R)-3-hydroxy-2-methylbutanoic acid
CAS Registry Number71526-30-2
SMILES
C[C@@H](O)[C@H](C)C(O)=O
InChI Identifier
InChI=1S/C5H10O3/c1-3(4(2)6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/t3-,4+/m0/s1
InChI KeyVEXDRERIMPLZLU-IUYQGCFVSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hydroxy fatty acids. These are fatty acids in which the chain bears a hydroxyl group.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentHydroxy fatty acids
Alternative Parents
Substituents
  • Beta-hydroxy acid
  • Branched fatty acid
  • Hydroxy fatty acid
  • Short-chain hydroxy acid
  • Methyl-branched fatty acid
  • Hydroxy acid
  • Secondary alcohol
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organooxygen compound
  • Alcohol
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateSolid
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 Solubility336 g/LALOGPS
logP-0.13ALOGPS
logP0.16ChemAxon
logS0.45ALOGPS
pKa (Strongest Acidic)4.51ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity28.04 m³·mol⁻¹ChemAxon
Polarizability11.76 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]+127.31931661259
DarkChem[M+H]+127.31931661259
DarkChem[M-H]-122.08531661259
DarkChem[M-H]-122.08531661259
DarkChem[M+H]+127.31931661259
DarkChem[M+H]+127.31931661259
DarkChem[M-H]-122.08531661259
DarkChem[M-H]-122.08531661259
AllCCS[M+H]+129.86532859911
AllCCS[M-H]-125.83332859911
DeepCCS[M+H]+126.42830932474
DeepCCS[M-H]-122.85630932474
DeepCCS[M-2H]-160.07530932474
DeepCCS[M+Na]+135.55230932474
AllCCS[M+H]+129.932859911
AllCCS[M+H-H2O]+125.732859911
AllCCS[M+NH4]+133.732859911
AllCCS[M+Na]+134.932859911
AllCCS[M-H]-125.832859911
AllCCS[M+Na-2H]-129.232859911
AllCCS[M+HCOO]-132.832859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. 2.0 minutes32390414
Predicted by Siyang on May 30, 20229.2556 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.05 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid219.0 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid877.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid329.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid62.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid191.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid47.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid266.9 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid266.6 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)213.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid604.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid152.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid749.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid185.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid238.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate482.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA301.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water245.4 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(2S,3R)-3-Hydroxy-2-methylbutanoic acidC[C@@H](O)[C@H](C)C(O)=O2083.5Standard polar33892256
(2S,3R)-3-Hydroxy-2-methylbutanoic acidC[C@@H](O)[C@H](C)C(O)=O1019.9Standard non polar33892256
(2S,3R)-3-Hydroxy-2-methylbutanoic acidC[C@@H](O)[C@H](C)C(O)=O1040.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(2S,3R)-3-Hydroxy-2-methylbutanoic acid,1TMS,isomer #1C[C@H](C(=O)O)[C@@H](C)O[Si](C)(C)C1128.6Semi standard non polar33892256
(2S,3R)-3-Hydroxy-2-methylbutanoic acid,1TMS,isomer #2C[C@H](C(=O)O[Si](C)(C)C)[C@@H](C)O1061.3Semi standard non polar33892256
(2S,3R)-3-Hydroxy-2-methylbutanoic acid,2TMS,isomer #1C[C@H](C(=O)O[Si](C)(C)C)[C@@H](C)O[Si](C)(C)C1206.7Semi standard non polar33892256
(2S,3R)-3-Hydroxy-2-methylbutanoic acid,1TBDMS,isomer #1C[C@H](C(=O)O)[C@@H](C)O[Si](C)(C)C(C)(C)C1367.1Semi standard non polar33892256
(2S,3R)-3-Hydroxy-2-methylbutanoic acid,1TBDMS,isomer #2C[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](C)O1283.7Semi standard non polar33892256
(2S,3R)-3-Hydroxy-2-methylbutanoic acid,2TBDMS,isomer #1C[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C1646.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (2S,3R)-3-Hydroxy-2-methylbutanoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0097-9100000000-4296c67313a78a0150742017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2S,3R)-3-Hydroxy-2-methylbutanoic acid GC-MS (2 TMS) - 70eV, Positivesplash10-00y1-9820000000-7256ed8afed29ebf4daa2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2S,3R)-3-Hydroxy-2-methylbutanoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2S,3R)-3-Hydroxy-2-methylbutanoic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2S,3R)-3-Hydroxy-2-methylbutanoic acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2S,3R)-3-Hydroxy-2-methylbutanoic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2S,3R)-3-Hydroxy-2-methylbutanoic acid GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2S,3R)-3-Hydroxy-2-methylbutanoic acid GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - (2S,3R)-3-Hydroxy-2-methylbutanoic acid Quattro_QQQ 10V, Positive-QTOF (Annotated)splash10-0r0r-9200000000-a7d6bf6e90c8c752f69c2012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - (2S,3R)-3-Hydroxy-2-methylbutanoic acid Quattro_QQQ 25V, Positive-QTOF (Annotated)splash10-0a4j-9000000000-fe9a2716010ffb94cff82012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - (2S,3R)-3-Hydroxy-2-methylbutanoic acid Quattro_QQQ 40V, Positive-QTOF (Annotated)splash10-0a4l-9000000000-715b545170085466a6b22012-07-24HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2S,3R)-3-Hydroxy-2-methylbutanoic acid 10V, Positive-QTOFsplash10-0uxr-3900000000-d8f24d02712f429591a72017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2S,3R)-3-Hydroxy-2-methylbutanoic acid 20V, Positive-QTOFsplash10-0zgi-9800000000-0821ba5748054e7de3692017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2S,3R)-3-Hydroxy-2-methylbutanoic acid 40V, Positive-QTOFsplash10-0a4i-9000000000-e5b2f743cb4dd5e99ec52017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2S,3R)-3-Hydroxy-2-methylbutanoic acid 10V, Negative-QTOFsplash10-014i-5900000000-587bb9b1fdf10856b3a12017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2S,3R)-3-Hydroxy-2-methylbutanoic acid 20V, Negative-QTOFsplash10-05fr-9100000000-a33491d8a46967cdd2d32017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2S,3R)-3-Hydroxy-2-methylbutanoic acid 40V, Negative-QTOFsplash10-0a4i-9000000000-1ec2b5bb3af9f3c925ca2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2S,3R)-3-Hydroxy-2-methylbutanoic acid 10V, Negative-QTOFsplash10-01b9-8900000000-6e362f577b3d827a83872021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2S,3R)-3-Hydroxy-2-methylbutanoic acid 20V, Negative-QTOFsplash10-05fr-9100000000-6950ab2628a11bf6839a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2S,3R)-3-Hydroxy-2-methylbutanoic acid 40V, Negative-QTOFsplash10-052f-9000000000-5278bf25a974c9f303692021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2S,3R)-3-Hydroxy-2-methylbutanoic acid 10V, Positive-QTOFsplash10-0zgi-9400000000-aee3a280a6df1ae985b62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2S,3R)-3-Hydroxy-2-methylbutanoic acid 20V, Positive-QTOFsplash10-0002-9000000000-45e4e2c8c6ea7216859f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2S,3R)-3-Hydroxy-2-methylbutanoic acid 40V, Positive-QTOFsplash10-052b-9000000000-845222220a578798d8ce2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDFDB021974
KNApSAcK IDNot Available
Chemspider ID13628066
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID5340
PubChem Compound12313370
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNeri, Claudia; Williams, Jonathan M. J. Racemic auxiliaries: applications to asymmetric synthesis. Tetrahedron Letters (2002), 43(23), 4257-4260.
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Heil M, Podebrad F, Prado E, Beck T, Mosand A, Sewell AC, Bohles H, Lehnert W: Enantioselective analysis of ketone bodies in patients with beta-ketothiolase deficiency, medium-chain acyl coenzyme A dehydrogenase deficiency and ketonemic vomiting. J Chromatogr B Biomed Sci Appl. 2000 Mar 10;739(2):313-24. [PubMed:10755375 ]