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Showing metabocard for 2,3-Dihydroxyvaleric acid (HMDB0000421)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2022-09-22 18:35:06 UTC
HMDB IDHMDB0000421
Secondary Accession Numbers
  • HMDB00421
Metabolite Identification
Common Name2,3-Dihydroxyvaleric acid
Description2,3-Dihydroxyvaleric acid (DHVA) belongs to the class of organic compounds known as hydroxy fatty acids. These are fatty acids in which the chain bears a hydroxyl group. This compound has been detected in extracts from the purple carrot (https://doi.org/10.3390/app10238493). It is likely a hydroxylation derivative of the more common 2-hydroxyvaleric acid (an algal metabolite derived from a valeric acid) or 3-hydroxyvaleric acid (a 5-carbon ketone body made from odd carbon fatty acids in the liver). Very little is known about the origin of this particular hydroxy fatty acid.
Structure
Data?1582752130
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0000421 (2,3-Dihydroxyvaleric acid)

2,3-dihydroxy-Valeric acid.mol
  Mrv1652305261923552D          

  9  8  0  0  0  0            999 V2000
    1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.0313    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
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  2  9  1  0  0  0  0
M  END
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3D MOL for HMDB0000421 (2,3-Dihydroxyvaleric acid)

HMDB0000421
     RDKit          3D
2,3-Dihydroxyvaleric acid
 19 18  0  0  0  0  0  0  0  0999 V2000
    2.1987    0.6634    0.8784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6765    0.4879    0.9959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3055   -0.4759   -0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6426    0.0104   -1.3592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1380   -0.8706   -0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2911   -1.8591   -1.0810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0654    0.2169   -0.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8200    0.1762   -1.4175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1049    1.3409    0.4160 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6958   -0.2445    1.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4113    0.7290   -0.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5419    1.5712    1.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5179    0.0318    1.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1633    1.4435    0.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9001   -1.4032    0.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4636   -0.4103   -1.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4341   -1.3636    0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7040   -1.7331   -1.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9597    1.6891    0.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  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
  2 14  1  0
  3 15  1  0
  4 16  1  0
  5 17  1  0
  6 18  1  0
  9 19  1  0
M  END
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3D SDF for HMDB0000421 (2,3-Dihydroxyvaleric acid)

2,3-dihydroxy-Valeric acid.mol
  Mrv1652305261923552D          

  9  8  0  0  0  0            999 V2000
    1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.0313    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
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  2  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0000421

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O4/c1-2-3(6)4(7)5(8)9/h3-4,6-7H,2H2,1H3,(H,8,9)

> <INCHI_KEY>
CJXCLBPFKGZXJP-UHFFFAOYSA-N

> <FORMULA>
C5H10O4

> <MOLECULAR_WEIGHT>
134.1305

> <EXACT_MASS>
134.057908808

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
12.717206006383734

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dihydroxypentanoic acid

> <ALOGPS_LOGP>
-0.87

> <JCHEM_LOGP>
-0.579642065

> <ALOGPS_LOGS>
0.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.264842121326641

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8016080976510094

> <JCHEM_PKA_STRONGEST_BASIC>
-3.254534149492307

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
29.326299999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.49e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dihydroxyvaleric acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0000421 (2,3-Dihydroxyvaleric acid)

HMDB0000421
     RDKit          3D
2,3-Dihydroxyvaleric acid
 19 18  0  0  0  0  0  0  0  0999 V2000
    2.1987    0.6634    0.8784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6765    0.4879    0.9959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3055   -0.4759   -0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6426    0.0104   -1.3592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1380   -0.8706   -0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2911   -1.8591   -1.0810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0654    0.2169   -0.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8200    0.1762   -1.4175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1049    1.3409    0.4160 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6958   -0.2445    1.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4113    0.7290   -0.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5419    1.5712    1.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5179    0.0318    1.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1633    1.4435    0.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9001   -1.4032    0.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4636   -0.4103   -1.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4341   -1.3636    0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7040   -1.7331   -1.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9597    1.6891    0.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  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
  2 14  1  0
  3 15  1  0
  4 16  1  0
  5 17  1  0
  6 18  1  0
  9 19  1  0
M  END
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PDB for HMDB0000421 (2,3-Dihydroxyvaleric acid)

HEADER    PROTEIN                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 2,3-dihydroxy-Valeric acid.mol                    
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         0                                  
HETATM    1  C   UNK     0       2.001   0.385   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.667  -0.385   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.667   0.385   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.001  -0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.334   0.385   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.001   1.925   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       3.334  -0.385   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -0.667   1.925   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.667  -1.925   0.000  0.00  0.00           O+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3    9                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    1                                                            
CONECT    7    1                                                            
CONECT    8    3                                                            
CONECT    9    2                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0000421 (2,3-Dihydroxyvaleric acid)

COMPND    HMDB0000421
HETATM    1  C1  UNL     1       2.199   0.663   0.878  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.677   0.488   0.996  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.305  -0.476  -0.100  1.00  0.00           C  
HETATM    4  O1  UNL     1       0.643   0.010  -1.359  1.00  0.00           O  
HETATM    5  C4  UNL     1      -1.138  -0.871  -0.108  1.00  0.00           C  
HETATM    6  O2  UNL     1      -1.291  -1.859  -1.081  1.00  0.00           O  
HETATM    7  C5  UNL     1      -2.065   0.217  -0.425  1.00  0.00           C  
HETATM    8  O3  UNL     1      -2.820   0.176  -1.417  1.00  0.00           O  
HETATM    9  O4  UNL     1      -2.105   1.341   0.416  1.00  0.00           O  
HETATM   10  H1  UNL     1       2.696  -0.245   1.256  1.00  0.00           H  
HETATM   11  H2  UNL     1       2.411   0.729  -0.203  1.00  0.00           H  
HETATM   12  H3  UNL     1       2.542   1.571   1.379  1.00  0.00           H  
HETATM   13  H4  UNL     1       0.518   0.032   1.994  1.00  0.00           H  
HETATM   14  H5  UNL     1       0.163   1.443   0.960  1.00  0.00           H  
HETATM   15  H6  UNL     1       0.900  -1.403   0.067  1.00  0.00           H  
HETATM   16  H7  UNL     1       1.464  -0.410  -1.692  1.00  0.00           H  
HETATM   17  H8  UNL     1      -1.434  -1.364   0.861  1.00  0.00           H  
HETATM   18  H9  UNL     1      -0.704  -1.733  -1.861  1.00  0.00           H  
HETATM   19  H10 UNL     1      -2.960   1.689   0.811  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3   13   14
CONECT    3    4    5   15
CONECT    4   16
CONECT    5    6    7   17
CONECT    6   18
CONECT    7    8    8    9
CONECT    9   19
END
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SMILES for HMDB0000421 (2,3-Dihydroxyvaleric acid)

CCC(O)C(O)C(O)=O
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INCHI for HMDB0000421 (2,3-Dihydroxyvaleric acid)

InChI=1S/C5H10O4/c1-2-3(6)4(7)5(8)9/h3-4,6-7H,2H2,1H3,(H,8,9)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2,3-DihydroxyvalerateGenerator
2,3-Dihydroxy-valerateHMDB
2,3-Dihydroxy-valeric acidHMDB
Chemical FormulaC5H10O4
Average Molecular Weight134.1305
Monoisotopic Molecular Weight134.057908808
IUPAC Name2,3-dihydroxypentanoic acid
Traditional Name2,3-dihydroxyvaleric acid
CAS Registry Number26386-47-0
SMILES
CCC(O)C(O)C(O)=O
InChI Identifier
InChI=1S/C5H10O4/c1-2-3(6)4(7)5(8)9/h3-4,6-7H,2H2,1H3,(H,8,9)
InChI KeyCJXCLBPFKGZXJP-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
  • Monosaccharide
  • Hydroxy acid
  • Alpha-hydroxy acid
  • 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 Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological role
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 Solubility349 g/LALOGPS
logP-0.87ALOGPS
logP-0.58ChemAxon
logS0.42ALOGPS
pKa (Strongest Acidic)3.8ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area77.76 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity29.33 m³·mol⁻¹ChemAxon
Polarizability12.72 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]+128.2831661259
DarkChem[M-H]-124.72331661259
AllCCS[M+H]+133.39232859911
AllCCS[M-H]-125.30432859911
DeepCCS[M+H]+126.47830932474
DeepCCS[M-H]-123.6830932474
DeepCCS[M-2H]-160.24230932474
DeepCCS[M+Na]+135.06230932474
AllCCS[M+H]+133.432859911
AllCCS[M+H-H2O]+129.232859911
AllCCS[M+NH4]+137.332859911
AllCCS[M+Na]+138.432859911
AllCCS[M-H]-125.332859911
AllCCS[M+Na-2H]-128.032859911
AllCCS[M+HCOO]-131.032859911

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. 1.27 minutes32390414
Predicted by Siyang on May 30, 202210.0449 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.42 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid193.6 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid939.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid348.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid61.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid198.8 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid67.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid298.4 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 Acid298.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)211.3 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid651.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid166.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid917.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid213.0 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid260.3 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate555.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA308.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water268.1 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,3-Dihydroxyvaleric acidCCC(O)C(O)C(O)=O2532.0Standard polar33892256
2,3-Dihydroxyvaleric acidCCC(O)C(O)C(O)=O1153.7Standard non polar33892256
2,3-Dihydroxyvaleric acidCCC(O)C(O)C(O)=O1223.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2,3-Dihydroxyvaleric acid,1TMS,isomer #1CCC(O[Si](C)(C)C)C(O)C(=O)O1294.5Semi standard non polar33892256
2,3-Dihydroxyvaleric acid,1TMS,isomer #2CCC(O)C(O[Si](C)(C)C)C(=O)O1295.0Semi standard non polar33892256
2,3-Dihydroxyvaleric acid,1TMS,isomer #3CCC(O)C(O)C(=O)O[Si](C)(C)C1209.9Semi standard non polar33892256
2,3-Dihydroxyvaleric acid,2TMS,isomer #1CCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O1365.7Semi standard non polar33892256
2,3-Dihydroxyvaleric acid,2TMS,isomer #2CCC(O[Si](C)(C)C)C(O)C(=O)O[Si](C)(C)C1335.6Semi standard non polar33892256
2,3-Dihydroxyvaleric acid,2TMS,isomer #3CCC(O)C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C1325.9Semi standard non polar33892256
2,3-Dihydroxyvaleric acid,3TMS,isomer #1CCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C1446.9Semi standard non polar33892256
2,3-Dihydroxyvaleric acid,1TBDMS,isomer #1CCC(O[Si](C)(C)C(C)(C)C)C(O)C(=O)O1535.3Semi standard non polar33892256
2,3-Dihydroxyvaleric acid,1TBDMS,isomer #2CCC(O)C(O[Si](C)(C)C(C)(C)C)C(=O)O1522.5Semi standard non polar33892256
2,3-Dihydroxyvaleric acid,1TBDMS,isomer #3CCC(O)C(O)C(=O)O[Si](C)(C)C(C)(C)C1451.6Semi standard non polar33892256
2,3-Dihydroxyvaleric acid,2TBDMS,isomer #1CCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)O1793.5Semi standard non polar33892256
2,3-Dihydroxyvaleric acid,2TBDMS,isomer #2CCC(O[Si](C)(C)C(C)(C)C)C(O)C(=O)O[Si](C)(C)C(C)(C)C1773.7Semi standard non polar33892256
2,3-Dihydroxyvaleric acid,2TBDMS,isomer #3CCC(O)C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C1755.2Semi standard non polar33892256
2,3-Dihydroxyvaleric acid,3TBDMS,isomer #1CCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2025.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-Dihydroxyvaleric acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a6r-9000000000-b99bc2c93850290131e72017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-Dihydroxyvaleric acid GC-MS (3 TMS) - 70eV, Positivesplash10-00ui-9362000000-96062ff863982365ae7b2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-Dihydroxyvaleric acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-Dihydroxyvaleric acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-Dihydroxyvaleric acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-Dihydroxyvaleric acid GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-Dihydroxyvaleric acid GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-Dihydroxyvaleric acid GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-Dihydroxyvaleric acid GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-Dihydroxyvaleric acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-Dihydroxyvaleric acid GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-Dihydroxyvaleric acid GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-Dihydroxyvaleric acid GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-Dihydroxyvaleric acid GC-MS (TBDMS_2_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-Dihydroxyvaleric acid GC-MS (TBDMS_2_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-Dihydroxyvaleric acid GC-MS (TBDMS_3_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dihydroxyvaleric acid 10V, Positive-QTOFsplash10-014r-4900000000-20b2edde0c5d3b3d32d92017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dihydroxyvaleric acid 20V, Positive-QTOFsplash10-01bj-9500000000-547313763284b7681c2a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dihydroxyvaleric acid 40V, Positive-QTOFsplash10-052f-9000000000-290a6c9756c05ec3a4ff2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dihydroxyvaleric acid 10V, Negative-QTOFsplash10-001r-9700000000-602eb013dc501439b2732017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dihydroxyvaleric acid 20V, Negative-QTOFsplash10-0079-9100000000-68ac46f450791e7517ca2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dihydroxyvaleric acid 40V, Negative-QTOFsplash10-0ab9-9000000000-1af3b0a3e615f4d38c422017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dihydroxyvaleric acid 10V, Positive-QTOFsplash10-00dr-9300000000-b0218ca64257be6304a82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dihydroxyvaleric acid 20V, Positive-QTOFsplash10-0abi-9000000000-663455a2081e72dc3e672021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dihydroxyvaleric acid 40V, Positive-QTOFsplash10-0006-9000000000-35d8d27e74b0336c97f72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dihydroxyvaleric acid 10V, Negative-QTOFsplash10-00lr-3900000000-62d32c9d5d5f6fbe7cfe2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dihydroxyvaleric acid 20V, Negative-QTOFsplash10-0a6r-9000000000-0691122f3bb8bc5662932021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dihydroxyvaleric acid 40V, Negative-QTOFsplash10-0a4i-9000000000-65d174997cc085a8dc852021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Experimental 1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, experimental)2021-10-10Wishart LabView Spectrum
Experimental 2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)2012-12-05Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedAdult (>18 years old)BothAsthma details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothAsthma details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022035
KNApSAcK IDNot Available
Chemspider ID13451358
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID5410
PubChem Compound20848966
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceKogl, Fritz; Duisberg, Herwarth; Erxleben, Hanni. Fungus poisons. I. Muscarine. I. Ann. (1931), 489 156-92.
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Holmes E, Foxall PJ, Spraul M, Farrant RD, Nicholson JK, Lindon JC: 750 MHz 1H NMR spectroscopy characterisation of the complex metabolic pattern of urine from patients with inborn errors of metabolism: 2-hydroxyglutaric aciduria and maple syrup urine disease. J Pharm Biomed Anal. 1997 Jul;15(11):1647-59. [PubMed:9260660 ]