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Showing metabocard for 4-Hydroxy-benzenepropanedioate (HMDB0059809)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2013-03-04 20:36:14 UTC
Update Date2023-02-21 17:29:25 UTC
HMDB IDHMDB0059809
Secondary Accession Numbers
  • HMDB59809
Metabolite Identification
Common Name4-Hydroxy-benzenepropanedioate
Description4-Hydroxy-benzenepropanedioate belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group. 4-Hydroxy-benzenepropanedioate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1677000565
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0059809 (4-Hydroxy-benzenepropanedioate)


  Mrv0541 03041313512D          

 14 14  0  0  0  0            999 V2000
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  1  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  8  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  2  0  0  0  0
 14  7  1  0  0  0  0
 14  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0059809 (4-Hydroxy-benzenepropanedioate)

HMDB0059809
     RDKit          3D
4-Hydroxy-benzenepropanedioate
 22 22  0  0  0  0  0  0  0  0999 V2000
   -3.7014   -0.8509    1.6245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7626   -0.4404    0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6031    0.5975    0.1333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9359   -1.0652   -0.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5961   -0.4682   -0.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2808    0.4340   -1.3999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5692   -0.8455    0.2400 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6678   -0.2776    0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6445   -0.9640   -0.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9417   -0.5112   -0.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2208    0.6827    0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5073    1.2010   -0.0501 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2780    1.3802    0.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9874    0.9036    0.8447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4857    1.5355    0.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3967   -0.8197   -1.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8975   -2.1867   -0.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4180   -1.9054   -1.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7178   -1.0189   -1.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1748    0.9255    0.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4883    2.3244    1.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1828    1.3693    1.3784 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
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14  8  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  9 18  1  0
 10 19  1  0
 12 20  1  0
 13 21  1  0
 14 22  1  0
M  END
Download

3D SDF for HMDB0059809 (4-Hydroxy-benzenepropanedioate)


  Mrv0541 03041313512D          

 14 14  0  0  0  0            999 V2000
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  1  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  8  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  2  0  0  0  0
 14  7  1  0  0  0  0
 14  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059809

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CC(=O)OC1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H8O5/c10-6-1-3-7(4-2-6)14-9(13)5-8(11)12/h1-4,10H,5H2,(H,11,12)

> <INCHI_KEY>
LEOVWDSHDAVANJ-UHFFFAOYSA-N

> <FORMULA>
C9H8O5

> <MOLECULAR_WEIGHT>
196.1568

> <EXACT_MASS>
196.037173366

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
17.99282400812007

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-hydroxyphenoxy)-3-oxopropanoic acid

> <ALOGPS_LOGP>
1.63

> <JCHEM_LOGP>
1.1691699146666665

> <ALOGPS_LOGS>
-1.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.484821396559914

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.351326393780309

> <JCHEM_PKA_STRONGEST_BASIC>
-5.919753412656974

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
45.51540000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(4-hydroxyphenoxy)-3-oxopropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0059809 (4-Hydroxy-benzenepropanedioate)

HMDB0059809
     RDKit          3D
4-Hydroxy-benzenepropanedioate
 22 22  0  0  0  0  0  0  0  0999 V2000
   -3.7014   -0.8509    1.6245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7626   -0.4404    0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6031    0.5975    0.1333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9359   -1.0652   -0.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5961   -0.4682   -0.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2808    0.4340   -1.3999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5692   -0.8455    0.2400 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6678   -0.2776    0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6445   -0.9640   -0.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9417   -0.5112   -0.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2208    0.6827    0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5073    1.2010   -0.0501 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2780    1.3802    0.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9874    0.9036    0.8447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4857    1.5355    0.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3967   -0.8197   -1.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8975   -2.1867   -0.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4180   -1.9054   -1.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7178   -1.0189   -1.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1748    0.9255    0.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4883    2.3244    1.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1828    1.3693    1.3784 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
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14  8  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  9 18  1  0
 10 19  1  0
 12 20  1  0
 13 21  1  0
 14 22  1  0
M  END
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PDB for HMDB0059809 (4-Hydroxy-benzenepropanedioate)

HEADER    PROTEIN                                 04-MAR-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAR-13         0                                  
HETATM    1  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      13.337   0.000   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
CONECT    1    3    6                                                       
CONECT    2    4    6                                                       
CONECT    3    1    7                                                       
CONECT    4    2    7                                                       
CONECT    5    8    9                                                       
CONECT    6    1    2   10                                                  
CONECT    7    3    4   14                                                  
CONECT    8    5   11   12                                                  
CONECT    9    5   13   14                                                  
CONECT   10    6                                                            
CONECT   11    8                                                            
CONECT   12    8                                                            
CONECT   13    9                                                            
CONECT   14    7    9                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
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3D PDB for HMDB0059809 (4-Hydroxy-benzenepropanedioate)

COMPND    HMDB0059809
HETATM    1  O1  UNL     1      -3.701  -0.851   1.625  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.763  -0.440   0.446  1.00  0.00           C  
HETATM    3  O2  UNL     1      -4.603   0.597   0.133  1.00  0.00           O  
HETATM    4  C2  UNL     1      -2.936  -1.065  -0.607  1.00  0.00           C  
HETATM    5  C3  UNL     1      -1.596  -0.468  -0.614  1.00  0.00           C  
HETATM    6  O3  UNL     1      -1.281   0.434  -1.400  1.00  0.00           O  
HETATM    7  O4  UNL     1      -0.569  -0.846   0.240  1.00  0.00           O  
HETATM    8  C4  UNL     1       0.668  -0.278   0.213  1.00  0.00           C  
HETATM    9  C5  UNL     1       1.644  -0.964  -0.510  1.00  0.00           C  
HETATM   10  C6  UNL     1       2.942  -0.511  -0.628  1.00  0.00           C  
HETATM   11  C7  UNL     1       3.221   0.683   0.024  1.00  0.00           C  
HETATM   12  O5  UNL     1       4.507   1.201  -0.050  1.00  0.00           O  
HETATM   13  C8  UNL     1       2.278   1.380   0.743  1.00  0.00           C  
HETATM   14  C9  UNL     1       0.987   0.904   0.845  1.00  0.00           C  
HETATM   15  H1  UNL     1      -4.486   1.536   0.553  1.00  0.00           H  
HETATM   16  H2  UNL     1      -3.397  -0.820  -1.612  1.00  0.00           H  
HETATM   17  H3  UNL     1      -2.897  -2.187  -0.509  1.00  0.00           H  
HETATM   18  H4  UNL     1       1.418  -1.905  -1.017  1.00  0.00           H  
HETATM   19  H5  UNL     1       3.718  -1.019  -1.177  1.00  0.00           H  
HETATM   20  H6  UNL     1       5.175   0.926   0.661  1.00  0.00           H  
HETATM   21  H7  UNL     1       2.488   2.324   1.262  1.00  0.00           H  
HETATM   22  H8  UNL     1       0.183   1.369   1.378  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   15
CONECT    4    5   16   17
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9    9   14
CONECT    9   10   18
CONECT   10   11   11   19
CONECT   11   12   13
CONECT   12   20
CONECT   13   14   14   21
CONECT   14   22
END
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SMILES for HMDB0059809 (4-Hydroxy-benzenepropanedioate)

OC(=O)CC(=O)OC1=CC=C(O)C=C1
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INCHI for HMDB0059809 (4-Hydroxy-benzenepropanedioate)

InChI=1S/C9H8O5/c10-6-1-3-7(4-2-6)14-9(13)5-8(11)12/h1-4,10H,5H2,(H,11,12)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
4-Hydroxy-benzenepropanedioic acidGenerator
3-(4-Hydroxyphenoxy)-3-oxopropanoateGenerator
Chemical FormulaC9H8O5
Average Molecular Weight196.1568
Monoisotopic Molecular Weight196.037173366
IUPAC Name3-(4-hydroxyphenoxy)-3-oxopropanoic acid
Traditional Name3-(4-hydroxyphenoxy)-3-oxopropanoic acid
CAS Registry NumberNot Available
SMILES
OC(=O)CC(=O)OC1=CC=C(O)C=C1
InChI Identifier
InChI=1S/C9H8O5/c10-6-1-3-7(4-2-6)14-9(13)5-8(11)12/h1-4,10H,5H2,(H,11,12)
InChI KeyLEOVWDSHDAVANJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenol esters
Sub ClassNot Available
Direct ParentPhenol esters
Alternative Parents
Substituents
  • Phenol ester
  • Phenoxy compound
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Dicarboxylic acid or derivatives
  • 1,3-dicarbonyl compound
  • Carboxylic acid ester
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organooxygen compound
  • Organic oxide
  • Carbonyl group
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
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 Solubility2.21 g/LALOGPS
logP1.63ALOGPS
logP1.17ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)3.35ChemAxon
pKa (Strongest Basic)-5.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area83.83 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity45.52 m³·mol⁻¹ChemAxon
Polarizability17.99 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+145.10531661259
DarkChem[M-H]-140.8831661259
DeepCCS[M+H]+137.28630932474
DeepCCS[M-H]-134.89130932474
DeepCCS[M-2H]-170.09230932474
DeepCCS[M+Na]+144.72230932474
AllCCS[M+H]+141.732859911
AllCCS[M+H-H2O]+137.832859911
AllCCS[M+NH4]+145.432859911
AllCCS[M+Na]+146.532859911
AllCCS[M-H]-140.632859911
AllCCS[M+Na-2H]-141.232859911
AllCCS[M+HCOO]-141.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-Hydroxy-benzenepropanedioateOC(=O)CC(=O)OC1=CC=C(O)C=C13183.1Standard polar33892256
4-Hydroxy-benzenepropanedioateOC(=O)CC(=O)OC1=CC=C(O)C=C11787.3Standard non polar33892256
4-Hydroxy-benzenepropanedioateOC(=O)CC(=O)OC1=CC=C(O)C=C11861.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-Hydroxy-benzenepropanedioate,1TMS,isomer #1C[Si](C)(C)OC(=O)CC(=O)OC1=CC=C(O)C=C11884.6Semi standard non polar33892256
4-Hydroxy-benzenepropanedioate,1TMS,isomer #2C[Si](C)(C)OC1=CC=C(OC(=O)CC(=O)O)C=C11828.9Semi standard non polar33892256
4-Hydroxy-benzenepropanedioate,2TMS,isomer #1C[Si](C)(C)OC(=O)CC(=O)OC1=CC=C(O[Si](C)(C)C)C=C11918.1Semi standard non polar33892256
4-Hydroxy-benzenepropanedioate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OC1=CC=C(O)C=C12107.6Semi standard non polar33892256
4-Hydroxy-benzenepropanedioate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC=C(OC(=O)CC(=O)O)C=C12094.6Semi standard non polar33892256
4-Hydroxy-benzenepropanedioate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C12380.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxy-benzenepropanedioate GC-MS (Non-derivatized) - 70eV, Positivesplash10-08fr-5900000000-9024e1954b77c6dd0c322017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxy-benzenepropanedioate GC-MS (2 TMS) - 70eV, Positivesplash10-00yi-6910000000-4d234399fade28cd46a92017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxy-benzenepropanedioate 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-Hydroxy-benzenepropanedioate 10V, Positive-QTOFsplash10-004i-1900000000-31c0d34373e5dfdcba272017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-benzenepropanedioate 20V, Positive-QTOFsplash10-0ik9-3900000000-a6251c8af2be758623742017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-benzenepropanedioate 40V, Positive-QTOFsplash10-000x-9100000000-c9252782eca2d60acc8f2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-benzenepropanedioate 10V, Negative-QTOFsplash10-0k92-1900000000-fdb42350ad8bd8e919e22017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-benzenepropanedioate 20V, Negative-QTOFsplash10-0a4i-2900000000-d7908a48906f886114692017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-benzenepropanedioate 40V, Negative-QTOFsplash10-0a4i-8900000000-19825bc03f93f83336df2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-benzenepropanedioate 10V, Positive-QTOFsplash10-03dj-0900000000-585c84c569a3e11bb5c82021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-benzenepropanedioate 20V, Positive-QTOFsplash10-01q9-6900000000-1e6c6d3e86d2c7cb4fbe2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-benzenepropanedioate 40V, Positive-QTOFsplash10-0a4i-6900000000-84782dc0e0f9f75b48652021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-benzenepropanedioate 10V, Negative-QTOFsplash10-0a4i-0900000000-aca8a1caa505769451ba2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-benzenepropanedioate 20V, Negative-QTOFsplash10-0a4i-1900000000-4370be89099ae66029ed2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-benzenepropanedioate 40V, Negative-QTOFsplash10-0a4i-7900000000-bd76526c96e56dd987bd2021-09-25Wishart 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
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNot Available 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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound66886955
PDB IDNot Available
ChEBI ID89654
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 ReferencesNot Available