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Showing metabocard for 2,4-Dihydroxybutanoic acid (HMDB0000360)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2023-02-21 17:14:45 UTC
HMDB IDHMDB0000360
Secondary Accession Numbers
  • HMDB00360
Metabolite Identification
Common Name2,4-Dihydroxybutanoic acid
Description2,4-Dihydroxybutanoic acid, also known as 2,4-dihydroxybutyrate or 3-deoxytetronate, belongs to the class of organic compounds known as short-chain hydroxy acids and derivatives. These are hydroxy acids with an alkyl chain the contains less than 6 carbon atoms. 2,4-Dihydroxybutanoic acid has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make 2,4-dihydroxybutanoic acid a potential biomarker for the consumption of these foods. 2,4-Dihydroxybutanoic acid is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a small amount of articles have been published on 2,4-Dihydroxybutanoic acid.
Structure
Data?1676999685
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0000360 (2,4-Dihydroxybutanoic acid)

3-Deoxytetronic acid  .mol
  Mrv0541 02231218282D          

  8  7  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   -0.2062    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   -0.2063    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   -1.0313    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
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  2  8  1  0  0  0  0
M  END
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3D MOL for HMDB0000360 (2,4-Dihydroxybutanoic acid)

HMDB0000360
     RDKit          3D
2,4-Dihydroxybutanoic acid
 16 15  0  0  0  0  0  0  0  0999 V2000
   -2.9033   -0.9172   -0.2938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0155   -0.0383   -0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3803    1.2764   -0.2456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6392   -0.3863    0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5643   -1.7608    0.4650 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3211    0.1545   -0.6384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7591   -0.1336   -0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1697    0.3953    0.8959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8500    2.0598    0.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4878    0.1200    1.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3695   -1.9977    1.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1177    1.2304   -0.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1117   -0.3458   -1.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3770    0.2382   -1.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8890   -1.2352   -0.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4645    1.3403    0.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
  6 13  1  0
  7 14  1  0
  7 15  1  0
  8 16  1  0
M  END
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3D SDF for HMDB0000360 (2,4-Dihydroxybutanoic acid)

3-Deoxytetronic acid  .mol
  Mrv0541 02231218282D          

  8  7  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   -0.2062    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   -0.2063    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   -1.0313    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
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  2  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0000360

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H8O4/c5-2-1-3(6)4(7)8/h3,5-6H,1-2H2,(H,7,8)

> <INCHI_KEY>
UFYGCFHQAXXBCF-UHFFFAOYSA-N

> <FORMULA>
C4H8O4

> <MOLECULAR_WEIGHT>
120.1039

> <EXACT_MASS>
120.042258744

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
10.933480891022622

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4-dihydroxybutanoic acid

> <ALOGPS_LOGP>
-1.46

> <JCHEM_LOGP>
-1.458779745666667

> <ALOGPS_LOGS>
0.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.20091433487325

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.669896389811606

> <JCHEM_PKA_STRONGEST_BASIC>
-2.418943130539679

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
25.2489

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.00e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-dihydroxybutyric acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0000360 (2,4-Dihydroxybutanoic acid)

HMDB0000360
     RDKit          3D
2,4-Dihydroxybutanoic acid
 16 15  0  0  0  0  0  0  0  0999 V2000
   -2.9033   -0.9172   -0.2938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0155   -0.0383   -0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3803    1.2764   -0.2456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6392   -0.3863    0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5643   -1.7608    0.4650 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3211    0.1545   -0.6384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7591   -0.1336   -0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1697    0.3953    0.8959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8500    2.0598    0.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4878    0.1200    1.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3695   -1.9977    1.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1177    1.2304   -0.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1117   -0.3458   -1.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3770    0.2382   -1.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8890   -1.2352   -0.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4645    1.3403    0.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
  6 13  1  0
  7 14  1  0
  7 15  1  0
  8 16  1  0
M  END
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PDB for HMDB0000360 (2,4-Dihydroxybutanoic acid)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 3-Deoxytetronic acid  .mol                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         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  O   UNK     0       2.001   1.925   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       3.334  -0.385   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
CONECT    1    2    5    6                                                  
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    7                                                       
CONECT    5    1                                                            
CONECT    6    1                                                            
CONECT    7    4                                                            
CONECT    8    2                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0000360 (2,4-Dihydroxybutanoic acid)

COMPND    HMDB0000360
HETATM    1  O1  UNL     1      -2.903  -0.917  -0.294  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.015  -0.038  -0.067  1.00  0.00           C  
HETATM    3  O2  UNL     1      -2.380   1.276  -0.246  1.00  0.00           O  
HETATM    4  C2  UNL     1      -0.639  -0.386   0.372  1.00  0.00           C  
HETATM    5  O3  UNL     1      -0.564  -1.761   0.465  1.00  0.00           O  
HETATM    6  C3  UNL     1       0.321   0.154  -0.638  1.00  0.00           C  
HETATM    7  C4  UNL     1       1.759  -0.134  -0.306  1.00  0.00           C  
HETATM    8  O4  UNL     1       2.170   0.395   0.896  1.00  0.00           O  
HETATM    9  H1  UNL     1      -1.850   2.060   0.116  1.00  0.00           H  
HETATM   10  H2  UNL     1      -0.488   0.120   1.352  1.00  0.00           H  
HETATM   11  H3  UNL     1      -0.370  -1.998   1.403  1.00  0.00           H  
HETATM   12  H4  UNL     1       0.118   1.230  -0.793  1.00  0.00           H  
HETATM   13  H5  UNL     1       0.112  -0.346  -1.616  1.00  0.00           H  
HETATM   14  H6  UNL     1       2.377   0.238  -1.158  1.00  0.00           H  
HETATM   15  H7  UNL     1       1.889  -1.235  -0.300  1.00  0.00           H  
HETATM   16  H8  UNL     1       2.464   1.340   0.814  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3    9
CONECT    4    5    6   10
CONECT    5   11
CONECT    6    7   12   13
CONECT    7    8   14   15
CONECT    8   16
END
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SMILES for HMDB0000360 (2,4-Dihydroxybutanoic acid)

OCCC(O)C(O)=O
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INCHI for HMDB0000360 (2,4-Dihydroxybutanoic acid)

InChI=1S/C4H8O4/c5-2-1-3(6)4(7)8/h3,5-6H,1-2H2,(H,7,8)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2,4-Dihydroxybutyric acidChEBI
2,4-DihydroxybutyrateGenerator
2,4-DihydroxybutanoateGenerator
2,4-Dihydroxy-butyrateHMDB
2,4-Dihydroxy-butyric acidHMDB
3-DeoxytetronateHMDB
3-Deoxytetronic acidHMDB
2,4-Dihydroxy-butanoateHMDB
Chemical FormulaC4H8O4
Average Molecular Weight120.1039
Monoisotopic Molecular Weight120.042258744
IUPAC Name2,4-dihydroxybutanoic acid
Traditional Name2,4-dihydroxybutyric acid
CAS Registry Number1518-62-3
SMILES
OCCC(O)C(O)=O
InChI Identifier
InChI=1S/C4H8O4/c5-2-1-3(6)4(7)8/h3,5-6H,1-2H2,(H,7,8)
InChI KeyUFYGCFHQAXXBCF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as short-chain hydroxy acids and derivatives. These are hydroxy acids with an alkyl chain the contains less than 6 carbon atoms.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassHydroxy acids and derivatives
Sub ClassShort-chain hydroxy acids and derivatives
Direct ParentShort-chain hydroxy acids and derivatives
Alternative Parents
Substituents
  • Short-chain hydroxy acid
  • Alpha-hydroxy acid
  • Monosaccharide
  • Fatty acid
  • Secondary alcohol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic oxide
  • Organic oxygen compound
  • Alcohol
  • Carbonyl group
  • Organooxygen compound
  • Primary alcohol
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot 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 Solubility700 g/LALOGPS
logP-1.5ALOGPS
logP-1.5ChemAxon
logS0.77ALOGPS
pKa (Strongest Acidic)3.67ChemAxon
pKa (Strongest Basic)-2.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area77.76 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity25.25 m³·mol⁻¹ChemAxon
Polarizability10.93 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]+124.61431661259
DarkChem[M-H]-117.61231661259
AllCCS[M+H]+129.45232859911
AllCCS[M-H]-122.48732859911
DeepCCS[M+H]+130.69930932474
DeepCCS[M-H]-127.90130932474
DeepCCS[M-2H]-164.31130932474
DeepCCS[M+Na]+138.90330932474
AllCCS[M+H]+129.532859911
AllCCS[M+H-H2O]+125.332859911
AllCCS[M+NH4]+133.432859911
AllCCS[M+Na]+134.532859911
AllCCS[M-H]-122.532859911
AllCCS[M+Na-2H]-125.732859911
AllCCS[M+HCOO]-129.232859911

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. 0.99 minutes32390414
Predicted by Siyang on May 30, 20229.13 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.79 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid301.1 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid624.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid335.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid46.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid210.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid67.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid269.1 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 Acid227.0 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)628.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid582.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid41.5 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid784.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid207.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid252.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate638.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA320.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water352.5 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,4-Dihydroxybutanoic acidOCCC(O)C(O)=O2424.0Standard polar33892256
2,4-Dihydroxybutanoic acidOCCC(O)C(O)=O1111.9Standard non polar33892256
2,4-Dihydroxybutanoic acidOCCC(O)C(O)=O1217.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2,4-Dihydroxybutanoic acid,1TMS,isomer #1C[Si](C)(C)OCCC(O)C(=O)O1278.0Semi standard non polar33892256
2,4-Dihydroxybutanoic acid,1TMS,isomer #2C[Si](C)(C)OC(CCO)C(=O)O1286.2Semi standard non polar33892256
2,4-Dihydroxybutanoic acid,1TMS,isomer #3C[Si](C)(C)OC(=O)C(O)CCO1220.5Semi standard non polar33892256
2,4-Dihydroxybutanoic acid,2TMS,isomer #1C[Si](C)(C)OCCC(O[Si](C)(C)C)C(=O)O1384.7Semi standard non polar33892256
2,4-Dihydroxybutanoic acid,2TMS,isomer #2C[Si](C)(C)OCCC(O)C(=O)O[Si](C)(C)C1330.1Semi standard non polar33892256
2,4-Dihydroxybutanoic acid,2TMS,isomer #3C[Si](C)(C)OC(=O)C(CCO)O[Si](C)(C)C1327.8Semi standard non polar33892256
2,4-Dihydroxybutanoic acid,3TMS,isomer #1C[Si](C)(C)OCCC(O[Si](C)(C)C)C(=O)O[Si](C)(C)C1427.5Semi standard non polar33892256
2,4-Dihydroxybutanoic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCCC(O)C(=O)O1506.5Semi standard non polar33892256
2,4-Dihydroxybutanoic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(CCO)C(=O)O1521.0Semi standard non polar33892256
2,4-Dihydroxybutanoic acid,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(O)CCO1451.9Semi standard non polar33892256
2,4-Dihydroxybutanoic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCCC(O[Si](C)(C)C(C)(C)C)C(=O)O1813.1Semi standard non polar33892256
2,4-Dihydroxybutanoic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCCC(O)C(=O)O[Si](C)(C)C(C)(C)C1757.7Semi standard non polar33892256
2,4-Dihydroxybutanoic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(CCO)O[Si](C)(C)C(C)(C)C1764.1Semi standard non polar33892256
2,4-Dihydroxybutanoic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCCC(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2041.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2,4-Dihydroxybutanoic acid GC-MS (3 TMS)splash10-0udi-1910000000-557fbb6f2bb47435373c2014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2,4-Dihydroxybutanoic acid GC-MS (Non-derivatized)splash10-0udi-1910000000-557fbb6f2bb47435373c2017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Dihydroxybutanoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9100000000-5931f2477d1676167be72017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Dihydroxybutanoic acid GC-MS (3 TMS) - 70eV, Positivesplash10-00xr-9282000000-e2143c66feff878c4f922017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Dihydroxybutanoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Dihydroxybutanoic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Dihydroxybutanoic acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Dihydroxybutanoic acid GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Dihydroxybutanoic acid GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Dihydroxybutanoic acid GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Dihydroxybutanoic acid GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Dihydroxybutanoic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Dihydroxybutanoic acid GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Dihydroxybutanoic acid GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Dihydroxybutanoic acid GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Dihydroxybutanoic acid GC-MS (TBDMS_2_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Dihydroxybutanoic acid GC-MS (TBDMS_2_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Dihydroxybutanoic acid GC-MS (TBDMS_3_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,4-Dihydroxybutanoic acid 10V, Negative-QTOFsplash10-014l-9600000000-98ebced22dbf15b80cb82021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,4-Dihydroxybutanoic acid 20V, Negative-QTOFsplash10-0006-9000000000-4c467029adb1b5e5f7822021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,4-Dihydroxybutanoic acid 40V, Positive-QTOFsplash10-0gbl-9000000000-653e6cf390301b272d9a2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,4-Dihydroxybutanoic acid 40V, Negative-QTOFsplash10-0006-9000000000-44c3a0a6ba4d6c9ce4122021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,4-Dihydroxybutanoic acid 10V, Positive-QTOFsplash10-01b9-9300000000-f018bcfb60b80347a4e52021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,4-Dihydroxybutanoic acid 20V, Positive-QTOFsplash10-01b9-9200000000-887aecc630864c37bd742021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dihydroxybutanoic acid 10V, Positive-QTOFsplash10-0uk9-7900000000-3d1731c289c7fe2655492016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dihydroxybutanoic acid 20V, Positive-QTOFsplash10-0f6t-9200000000-24bce363159074dbdc002016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dihydroxybutanoic acid 40V, Positive-QTOFsplash10-0a4j-9000000000-aa7e1aa11c5f98b28b112016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dihydroxybutanoic acid 10V, Negative-QTOFsplash10-014i-9700000000-94ff900476f71827e9aa2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dihydroxybutanoic acid 20V, Negative-QTOFsplash10-00dr-9100000000-ea29f47da5ae8add20c62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dihydroxybutanoic acid 40V, Negative-QTOFsplash10-0007-9000000000-bc3515dda55b1fc1dcd22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dihydroxybutanoic acid 10V, Positive-QTOFsplash10-0pb9-9300000000-c5ce677fbdb9fa2b95cd2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dihydroxybutanoic acid 20V, Positive-QTOFsplash10-0a4i-9000000000-a862ec05bec556659baa2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dihydroxybutanoic acid 40V, Positive-QTOFsplash10-0a4j-9000000000-4b9f0fd04ed39eae13562021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dihydroxybutanoic acid 10V, Negative-QTOFsplash10-106r-6900000000-c22b52896a96201a00512021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dihydroxybutanoic acid 20V, Negative-QTOFsplash10-05fr-9000000000-5aace9fbc0c6bc57cfdb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dihydroxybutanoic acid 40V, Negative-QTOFsplash10-0006-9000000000-46eff8db713c6a03d0092021-09-22Wishart 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 Locations
  • Blood
  • Cerebrospinal Fluid (CSF)
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified2.0 (0.0-7.0) uMAdult (>18 years old)BothNormal details
Cerebrospinal Fluid (CSF)Detected and Quantified84 uMChildren (1-13 years old)BothNormal details
UrineDetected and Quantified7.8 (1.9-18.4) umol/mmol creatinineNewborn (0-30 days old)BothNormal details
UrineDetected and Quantified8.1 (4.9-19.3) umol/mmol creatinineInfant (0-1 year old)BothNormal details
UrineDetected and Quantified5.4 (2.5-7.3) umol/mmol creatinineChildren (1-13 years old)BothNormal details
UrineDetected and Quantified4.0 (1.9-15.2) umol/mmol creatinineAdolescent (13-18 years old)BothNormal details
UrineDetected and Quantified2.0 +/- 2.0 umol/mmol creatinineAdult (>18 years old)BothNormal
    • Geigy Scientific ...
 details
UrineDetected and Quantified1.0 (0.3-1.8) umol/mmol creatinineAdult (>18 years old)Both
Normal		 details
UrineDetected and Quantified4.3 (3.3-1.3) umol/mmol creatinineAdult (>18 years old)Both
Normal		 details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothBladder cancer details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB021980
KNApSAcK IDC00052108
Chemspider ID167259
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID5349
PubChem Compound192742
PDB IDNot Available
ChEBI ID86348
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceRadej, Z.; Kristofova, Z. Hydroxy acid and lactone fraction of black liquor. Papir a Celuloza (1964), 19(6), 152-3.
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Guneral F, Bachmann C: Age-related reference values for urinary organic acids in a healthy Turkish pediatric population. Clin Chem. 1994 Jun;40(6):862-6. [PubMed:8087979 ]
  2. Thompson JA, Markey SP, Fennessey PV: Gas-chromatographic/mass-spectrometric identification and quantitation of tetronic and deoxytetronic acids in urine from normal adults and neonates. Clin Chem. 1975 Dec;21(13):1892-8. [PubMed:1192581 ]
  3. Brown GK, Cromby CH, Manning NJ, Pollitt RJ: Urinary organic acids in succinic semialdehyde dehydrogenase deficiency: evidence of alpha-oxidation of 4-hydroxybutyric acid, interaction of succinic semialdehyde with pyruvate dehydrogenase and possible secondary inhibition of mitochondrial beta-oxidation. J Inherit Metab Dis. 1987;10(4):367-75. [PubMed:3126356 ]