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Showing metabocard for 4-Ethoxy-4-oxobutanoic acid (HMDB0061930)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2014-10-09 19:57:04 UTC
Update Date2023-02-21 17:30:36 UTC
HMDB IDHMDB0061930
Secondary Accession Numbers
  • HMDB61930
Metabolite Identification
Common Name4-Ethoxy-4-oxobutanoic acid
Description4-Ethoxy-4-oxobutanoic acid belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. 4-Ethoxy-4-oxobutanoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1677000636
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0061930 (4-Ethoxy-4-oxobutanoic acid)


  Mrv0541 02241223112D          

 10  9  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    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  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
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3D MOL for HMDB0061930 (4-Ethoxy-4-oxobutanoic acid)

HMDB0061930
     RDKit          3D
4-Ethoxy-4-oxobutanoic acid
 20 19  0  0  0  0  0  0  0  0999 V2000
    3.0530   -0.3154    0.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3832    1.0324    0.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3376    1.0707   -0.3290 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2115    0.2292   -0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2506   -0.5297    0.7800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    0.2856   -1.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0172   -0.6352   -0.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6630   -0.3257    0.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2488   -0.8637    1.3672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7399    0.5819    0.3334 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7095   -1.0051   -0.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1607   -0.1889    0.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9253   -0.7763    1.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1305    1.8000    0.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0720    1.3121    1.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2920    1.3343   -1.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4068    0.1126   -2.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7547   -0.5448   -1.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6703   -1.6978   -0.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5656    0.3955    0.8810 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
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  6 16  1  0
  6 17  1  0
  7 18  1  0
  7 19  1  0
 10 20  1  0
M  END
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3D SDF for HMDB0061930 (4-Ethoxy-4-oxobutanoic acid)


  Mrv0541 02241223112D          

 10  9  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    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  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061930

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O4/c1-2-10-6(9)4-3-5(7)8/h2-4H2,1H3,(H,7,8)

> <INCHI_KEY>
LOLKAJARZKDJTD-UHFFFAOYSA-N

> <FORMULA>
C6H10O4

> <MOLECULAR_WEIGHT>
146.1412

> <EXACT_MASS>
146.057908808

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
14.203943206513877

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-ethoxy-4-oxobutanoic acid

> <ALOGPS_LOGP>
0.24

> <JCHEM_LOGP>
0.10421904333333341

> <ALOGPS_LOGS>
-0.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.211263792778997

> <JCHEM_PKA_STRONGEST_BASIC>
-7.037889311664773

> <JCHEM_POLAR_SURFACE_AREA>
63.6

> <JCHEM_REFRACTIVITY>
33.0547

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.24e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-ethoxy-4-oxobutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0061930 (4-Ethoxy-4-oxobutanoic acid)

HMDB0061930
     RDKit          3D
4-Ethoxy-4-oxobutanoic acid
 20 19  0  0  0  0  0  0  0  0999 V2000
    3.0530   -0.3154    0.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3832    1.0324    0.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3376    1.0707   -0.3290 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2115    0.2292   -0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2506   -0.5297    0.7800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    0.2856   -1.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0172   -0.6352   -0.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6630   -0.3257    0.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2488   -0.8637    1.3672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7399    0.5819    0.3334 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7095   -1.0051   -0.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1607   -0.1889    0.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9253   -0.7763    1.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1305    1.8000    0.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0720    1.3121    1.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2920    1.3343   -1.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4068    0.1126   -2.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7547   -0.5448   -1.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6703   -1.6978   -0.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5656    0.3955    0.8810 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
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  6 16  1  0
  6 17  1  0
  7 18  1  0
  7 19  1  0
 10 20  1  0
M  END
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PDB for HMDB0061930 (4-Ethoxy-4-oxobutanoic 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  C   UNK     0       1.953   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.620   2.667   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.954   4.977   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      11.288   3.437   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       9.955   1.127   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0061930 (4-Ethoxy-4-oxobutanoic acid)

COMPND    HMDB0061930
HETATM    1  C1  UNL     1       3.053  -0.315   0.702  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.383   1.032   0.611  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.338   1.071  -0.329  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.212   0.229  -0.218  1.00  0.00           C  
HETATM    5  O2  UNL     1       0.251  -0.530   0.780  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.876   0.286  -1.217  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.017  -0.635  -0.959  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.663  -0.326   0.332  1.00  0.00           C  
HETATM    9  O3  UNL     1      -2.249  -0.864   1.367  1.00  0.00           O  
HETATM   10  O4  UNL     1      -3.740   0.582   0.333  1.00  0.00           O  
HETATM   11  H1  UNL     1       2.709  -1.005  -0.115  1.00  0.00           H  
HETATM   12  H2  UNL     1       4.161  -0.189   0.527  1.00  0.00           H  
HETATM   13  H3  UNL     1       2.925  -0.776   1.708  1.00  0.00           H  
HETATM   14  H4  UNL     1       3.131   1.800   0.266  1.00  0.00           H  
HETATM   15  H5  UNL     1       2.072   1.312   1.630  1.00  0.00           H  
HETATM   16  H6  UNL     1      -1.292   1.334  -1.294  1.00  0.00           H  
HETATM   17  H7  UNL     1      -0.407   0.113  -2.212  1.00  0.00           H  
HETATM   18  H8  UNL     1      -2.755  -0.545  -1.802  1.00  0.00           H  
HETATM   19  H9  UNL     1      -1.670  -1.698  -0.990  1.00  0.00           H  
HETATM   20  H10 UNL     1      -4.566   0.396   0.881  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14   15
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7   16   17
CONECT    7    8   18   19
CONECT    8    9    9   10
CONECT   10   20
END
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SMILES for HMDB0061930 (4-Ethoxy-4-oxobutanoic acid)

CCOC(=O)CCC(O)=O
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INCHI for HMDB0061930 (4-Ethoxy-4-oxobutanoic acid)

InChI=1S/C6H10O4/c1-2-10-6(9)4-3-5(7)8/h2-4H2,1H3,(H,7,8)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
4-Ethoxy-4-oxobutanoateGenerator
Succinic acid monoethyl esterMeSH
Monoethyl succinateMeSH
Monoethyl succinic acidGenerator
Chemical FormulaC6H10O4
Average Molecular Weight146.1412
Monoisotopic Molecular Weight146.057908808
IUPAC Name4-ethoxy-4-oxobutanoic acid
Traditional Name4-ethoxy-4-oxobutanoic acid
CAS Registry NumberNot Available
SMILES
CCOC(=O)CCC(O)=O
InChI Identifier
InChI=1S/C6H10O4/c1-2-10-6(9)4-3-5(7)8/h2-4H2,1H3,(H,7,8)
InChI KeyLOLKAJARZKDJTD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative Parents
Substituents
  • Fatty acid ester
  • Dicarboxylic acid or derivatives
  • Carboxylic acid ester
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility72.4 g/LALOGPS
logP0.24ALOGPS
logP0.1ChemAxon
logS-0.3ALOGPS
pKa (Strongest Acidic)4.21ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area63.6 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity33.05 m³·mol⁻¹ChemAxon
Polarizability14.2 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]+131.56931661259
DarkChem[M-H]-128.53531661259
DeepCCS[M+H]+126.92330932474
DeepCCS[M-H]-123.87730932474
DeepCCS[M-2H]-160.39530932474
DeepCCS[M+Na]+135.48430932474
AllCCS[M+H]+134.232859911
AllCCS[M+H-H2O]+130.132859911
AllCCS[M+NH4]+137.932859911
AllCCS[M+Na]+139.032859911
AllCCS[M-H]-131.532859911
AllCCS[M+Na-2H]-133.832859911
AllCCS[M+HCOO]-136.432859911

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. Predicted by Afia on May 17, 2022.2.78 minutes32390414
Predicted by Siyang on May 30, 20229.7318 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.39 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1320.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid319.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid103.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid194.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid76.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid311.4 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 Acid360.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)81.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid728.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid290.9 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid987.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid239.0 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid262.6 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate548.1 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA233.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water256.3 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-Ethoxy-4-oxobutanoic acidCCOC(=O)CCC(O)=O2204.5Standard polar33892256
4-Ethoxy-4-oxobutanoic acidCCOC(=O)CCC(O)=O1083.9Standard non polar33892256
4-Ethoxy-4-oxobutanoic acidCCOC(=O)CCC(O)=O1207.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-Ethoxy-4-oxobutanoic acid,1TMS,isomer #1CCOC(=O)CCC(=O)O[Si](C)(C)C1243.7Semi standard non polar33892256
4-Ethoxy-4-oxobutanoic acid,1TBDMS,isomer #1CCOC(=O)CCC(=O)O[Si](C)(C)C(C)(C)C1454.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Ethoxy-4-oxobutanoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fmi-9300000000-05d9494638a198654b262016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Ethoxy-4-oxobutanoic acid GC-MS (1 TMS) - 70eV, Positivesplash10-00fs-9800000000-ff70e1642e88c8a794732017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Ethoxy-4-oxobutanoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethoxy-4-oxobutanoic acid 10V, Positive-QTOFsplash10-0f92-2900000000-57c3059463ba106aa5902016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethoxy-4-oxobutanoic acid 20V, Positive-QTOFsplash10-0zfs-9600000000-8cbbcf8a9cd227b9081d2016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethoxy-4-oxobutanoic acid 40V, Positive-QTOFsplash10-05di-9000000000-4e5403037abedaffec4f2016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethoxy-4-oxobutanoic acid 10V, Negative-QTOFsplash10-0002-7900000000-a7a85da5a031b0d468702016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethoxy-4-oxobutanoic acid 20V, Negative-QTOFsplash10-0002-9400000000-8738befe55909bca3c5b2016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethoxy-4-oxobutanoic acid 40V, Negative-QTOFsplash10-0592-9000000000-503335ecf159ef3323a72016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethoxy-4-oxobutanoic acid 10V, Positive-QTOFsplash10-0zmi-9500000000-5035fc110288fd481d7a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethoxy-4-oxobutanoic acid 20V, Positive-QTOFsplash10-0ac3-9100000000-047d4c92982cf9d10bcf2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethoxy-4-oxobutanoic acid 40V, Positive-QTOFsplash10-0a4m-9000000000-dbd120b219e7e93913d32021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethoxy-4-oxobutanoic acid 10V, Negative-QTOFsplash10-0002-9100000000-85750be4b489e127a6012021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethoxy-4-oxobutanoic acid 20V, Negative-QTOFsplash10-0aba-9000000000-ebd1b159039f1952ec2c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethoxy-4-oxobutanoic acid 40V, Negative-QTOFsplash10-0ab9-9000000000-15c649907104ba985ae12021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
    • Zerihun T. Dame, ...
 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID63778
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound70610
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. Venkata Subbaiah B, Sree Ganesh KK, Vamsi Krishna G, Vyas K, Vasu Dev R, Subramanyam Reddy K: Isolation and characterisation of degradant impurities in dipyridamole formulation. J Pharm Biomed Anal. 2012 Mar 5;61:256-64. doi: 10.1016/j.jpba.2011.11.028. Epub 2011 Dec 9. [PubMed:22206889 ]
  2. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  3. 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 ]
  4. 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 ]
  5. 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 ]
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.