Hmdb loader

Showing metabocard for 2,3-Dihydroxy-2-methylbutanoic acid (HMDB0029576)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:31:14 UTC
Update Date2022-09-22 18:34:23 UTC
HMDB IDHMDB0029576
Secondary Accession Numbers
  • HMDB29576
Metabolite Identification
Common Name2,3-Dihydroxy-2-methylbutanoic acid
Description2,3-Dihydroxy-2-methylbutanoic acid, also known as 2,3-dimethylglyceric 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 a small amount of articles have been published on 2,3-Dihydroxy-2-methylbutanoic acid.
Structure
Data?1582753437
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029576 (2,3-Dihydroxy-2-methylbutanoic acid)


  Mrv0541 02241220062D          

  9  8  0  0  0  0            999 V2000
    0.6599   -1.2796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6599   -1.2796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6599    1.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6599    1.2796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.0409    0.0000 O   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  8  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0029576 (2,3-Dihydroxy-2-methylbutanoic acid)

HMDB0029576
     RDKit          3D
2,3-Dihydroxy-2-methylbutanoic acid
 19 18  0  0  0  0  0  0  0  0999 V2000
    1.5459   -1.1558    0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9881    0.2257    0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7441    1.1574   -0.3625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4315    0.3072   -0.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8803    1.7499   -0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4265    0.0107   -1.5878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3574   -0.5682    0.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4318   -0.3776    1.7719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0869   -1.5393   -0.1358 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2472   -1.2610   -0.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7716   -1.9468    0.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1238   -1.4153    1.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9496    0.5414    1.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5135    0.7742   -0.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0286    2.4570   -0.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5865    2.0039   -0.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4065    1.8944    0.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2849   -0.3639   -1.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9629   -2.4939    0.1876 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
  4  7  1  0
  7  8  2  0
  7  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  5 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
  9 19  1  0
M  END
Download

3D SDF for HMDB0029576 (2,3-Dihydroxy-2-methylbutanoic acid)


  Mrv0541 02241220062D          

  9  8  0  0  0  0            999 V2000
    0.6599   -1.2796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6599   -1.2796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6599    1.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6599    1.2796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.0409    0.0000 O   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  8  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029576

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O4/c1-3(6)5(2,9)4(7)8/h3,6,9H,1-2H3,(H,7,8)

> <INCHI_KEY>
AOWPAWLEXIYETE-UHFFFAOYSA-N

> <FORMULA>
C5H10O4

> <MOLECULAR_WEIGHT>
134.1305

> <EXACT_MASS>
134.057908808

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
12.510695421829269

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dihydroxy-2-methylbutanoic acid

> <ALOGPS_LOGP>
-0.89

> <JCHEM_LOGP>
-0.6693985739999998

> <ALOGPS_LOGS>
0.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.17042539652865

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7561433500953485

> <JCHEM_PKA_STRONGEST_BASIC>
-3.229546662311998

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
29.5156

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.41e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dihydroxy-2-methylbutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0029576 (2,3-Dihydroxy-2-methylbutanoic acid)

HMDB0029576
     RDKit          3D
2,3-Dihydroxy-2-methylbutanoic acid
 19 18  0  0  0  0  0  0  0  0999 V2000
    1.5459   -1.1558    0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9881    0.2257    0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7441    1.1574   -0.3625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4315    0.3072   -0.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8803    1.7499   -0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4265    0.0107   -1.5878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3574   -0.5682    0.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4318   -0.3776    1.7719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0869   -1.5393   -0.1358 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2472   -1.2610   -0.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7716   -1.9468    0.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1238   -1.4153    1.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9496    0.5414    1.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5135    0.7742   -0.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0286    2.4570   -0.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5865    2.0039   -0.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4065    1.8944    0.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2849   -0.3639   -1.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9629   -2.4939    0.1876 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
  4  7  1  0
  7  8  2  0
  7  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  5 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
  9 19  1  0
M  END
Download

PDB for HMDB0029576 (2,3-Dihydroxy-2-methylbutanoic 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       1.232  -2.389   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.000  -1.618   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.232  -2.389   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -1.232   2.389   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.464   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.232   2.389   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.540  -0.076   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -0.076   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.540  -0.076   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2                                                            
CONECT    4    5                                                            
CONECT    5    4    6    8                                                  
CONECT    6    5                                                            
CONECT    7    8                                                            
CONECT    8    2    5    7    9                                             
CONECT    9    8                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
Download

3D PDB for HMDB0029576 (2,3-Dihydroxy-2-methylbutanoic acid)

COMPND    HMDB0029576
HETATM    1  C1  UNL     1       1.546  -1.156   0.279  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.988   0.226   0.338  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.744   1.157  -0.362  1.00  0.00           O  
HETATM    4  C3  UNL     1      -0.431   0.307  -0.227  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.880   1.750  -0.111  1.00  0.00           C  
HETATM    6  O2  UNL     1      -0.426   0.011  -1.588  1.00  0.00           O  
HETATM    7  C5  UNL     1      -1.357  -0.568   0.533  1.00  0.00           C  
HETATM    8  O3  UNL     1      -1.432  -0.378   1.772  1.00  0.00           O  
HETATM    9  O4  UNL     1      -2.087  -1.539  -0.136  1.00  0.00           O  
HETATM   10  H1  UNL     1       2.247  -1.261  -0.572  1.00  0.00           H  
HETATM   11  H2  UNL     1       0.772  -1.947   0.183  1.00  0.00           H  
HETATM   12  H3  UNL     1       2.124  -1.415   1.214  1.00  0.00           H  
HETATM   13  H4  UNL     1       0.950   0.541   1.399  1.00  0.00           H  
HETATM   14  H5  UNL     1       2.514   0.774  -0.834  1.00  0.00           H  
HETATM   15  H6  UNL     1      -0.029   2.457  -0.127  1.00  0.00           H  
HETATM   16  H7  UNL     1      -1.586   2.004  -0.922  1.00  0.00           H  
HETATM   17  H8  UNL     1      -1.406   1.894   0.868  1.00  0.00           H  
HETATM   18  H9  UNL     1      -1.285  -0.364  -1.897  1.00  0.00           H  
HETATM   19  H10 UNL     1      -1.963  -2.494   0.188  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3    4   13
CONECT    3   14
CONECT    4    5    6    7
CONECT    5   15   16   17
CONECT    6   18
CONECT    7    8    8    9
CONECT    9   19
END
Download

SMILES for HMDB0029576 (2,3-Dihydroxy-2-methylbutanoic acid)

CC(O)C(C)(O)C(O)=O
Download

INCHI for HMDB0029576 (2,3-Dihydroxy-2-methylbutanoic acid)

InChI=1S/C5H10O4/c1-3(6)5(2,9)4(7)8/h3,6,9H,1-2H3,(H,7,8)
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2,3-Dihydroxy-2-methylbutanoateGenerator
2,3-Dimethylglyceric acidHMDB
Chemical FormulaC5H10O4
Average Molecular Weight134.1305
Monoisotopic Molecular Weight134.057908808
IUPAC Name2,3-dihydroxy-2-methylbutanoic acid
Traditional Name2,3-dihydroxy-2-methylbutanoic acid
CAS Registry Number14868-24-7
SMILES
CC(O)C(C)(O)C(O)=O
InChI Identifier
InChI=1S/C5H10O4/c1-3(6)5(2,9)4(7)8/h3,6,9H,1-2H3,(H,7,8)
InChI KeyAOWPAWLEXIYETE-UHFFFAOYSA-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
  • Alpha-hydroxy acid
  • Hydroxy acid
  • Tertiary alcohol
  • Secondary alcohol
  • 1,2-diol
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
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 Solubility441 g/LALOGPS
logP-0.89ALOGPS
logP-0.67ChemAxon
logS0.52ALOGPS
pKa (Strongest Acidic)3.76ChemAxon
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area77.76 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity29.52 m³·mol⁻¹ChemAxon
Polarizability12.51 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]+128.58131661259
DarkChem[M-H]-123.51931661259
DeepCCS[M+H]+123.70830932474
DeepCCS[M-H]-120.53130932474
DeepCCS[M-2H]-157.37930932474
DeepCCS[M+Na]+132.3230932474
AllCCS[M+H]+132.332859911
AllCCS[M+H-H2O]+128.232859911
AllCCS[M+NH4]+136.132859911
AllCCS[M+Na]+137.232859911
AllCCS[M-H]-125.532859911
AllCCS[M+Na-2H]-128.332859911
AllCCS[M+HCOO]-131.432859911

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. 1.51 minutes32390414
Predicted by Siyang on May 30, 20229.4901 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.03 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid247.3 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid761.6 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid333.4 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid57.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid191.1 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid45.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid268.9 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 Acid265.2 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)260.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid609.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid58.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid708.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid188.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid244.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate520.1 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA300.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water297.3 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,3-Dihydroxy-2-methylbutanoic acidCC(O)C(C)(O)C(O)=O2519.1Standard polar33892256
2,3-Dihydroxy-2-methylbutanoic acidCC(O)C(C)(O)C(O)=O1094.1Standard non polar33892256
2,3-Dihydroxy-2-methylbutanoic acidCC(O)C(C)(O)C(O)=O1134.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2,3-Dihydroxy-2-methylbutanoic acid,1TMS,isomer #1CC(O[Si](C)(C)C)C(C)(O)C(=O)O1233.7Semi standard non polar33892256
2,3-Dihydroxy-2-methylbutanoic acid,1TMS,isomer #2CC(O)C(C)(O[Si](C)(C)C)C(=O)O1259.3Semi standard non polar33892256
2,3-Dihydroxy-2-methylbutanoic acid,1TMS,isomer #3CC(O)C(C)(O)C(=O)O[Si](C)(C)C1147.2Semi standard non polar33892256
2,3-Dihydroxy-2-methylbutanoic acid,2TMS,isomer #1CC(O[Si](C)(C)C)C(C)(O[Si](C)(C)C)C(=O)O1330.6Semi standard non polar33892256
2,3-Dihydroxy-2-methylbutanoic acid,2TMS,isomer #2CC(O[Si](C)(C)C)C(C)(O)C(=O)O[Si](C)(C)C1261.9Semi standard non polar33892256
2,3-Dihydroxy-2-methylbutanoic acid,2TMS,isomer #3CC(O)C(C)(O[Si](C)(C)C)C(=O)O[Si](C)(C)C1255.8Semi standard non polar33892256
2,3-Dihydroxy-2-methylbutanoic acid,3TMS,isomer #1CC(O[Si](C)(C)C)C(C)(O[Si](C)(C)C)C(=O)O[Si](C)(C)C1364.1Semi standard non polar33892256
2,3-Dihydroxy-2-methylbutanoic acid,1TBDMS,isomer #1CC(O[Si](C)(C)C(C)(C)C)C(C)(O)C(=O)O1487.2Semi standard non polar33892256
2,3-Dihydroxy-2-methylbutanoic acid,1TBDMS,isomer #2CC(O)C(C)(O[Si](C)(C)C(C)(C)C)C(=O)O1501.3Semi standard non polar33892256
2,3-Dihydroxy-2-methylbutanoic acid,1TBDMS,isomer #3CC(O)C(C)(O)C(=O)O[Si](C)(C)C(C)(C)C1385.8Semi standard non polar33892256
2,3-Dihydroxy-2-methylbutanoic acid,2TBDMS,isomer #1CC(O[Si](C)(C)C(C)(C)C)C(C)(O[Si](C)(C)C(C)(C)C)C(=O)O1761.4Semi standard non polar33892256
2,3-Dihydroxy-2-methylbutanoic acid,2TBDMS,isomer #2CC(O[Si](C)(C)C(C)(C)C)C(C)(O)C(=O)O[Si](C)(C)C(C)(C)C1717.6Semi standard non polar33892256
2,3-Dihydroxy-2-methylbutanoic acid,2TBDMS,isomer #3CC(O)C(C)(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C1717.8Semi standard non polar33892256
2,3-Dihydroxy-2-methylbutanoic acid,3TBDMS,isomer #1CC(O[Si](C)(C)C(C)(C)C)C(C)(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C1993.6Semi standard non polar33892256
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB000732
KNApSAcK IDC00012985
Chemspider ID266858
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound301941
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. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.