Hmdb loader

Showing metabocard for 3, 5-Dihydroxyphenylacetic acid (HMDB0094709)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (1) Show 1 proteinXML
enzymes (1) Show 1 protein
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-08-01 02:20:38 UTC
Update Date2023-02-21 17:31:18 UTC
HMDB IDHMDB0094709
Secondary Accession Numbers
  • HMDB94709
Metabolite Identification
Common Name3, 5-Dihydroxyphenylacetic acid
Description3, 5-Dihydroxyphenylacetic acid belongs to the class of organic compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3. 3, 5-Dihydroxyphenylacetic 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 significant number of articles have been published on 3, 5-Dihydroxyphenylacetic acid.
Structure
Data?1677000678
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0094709 (3, 5-Dihydroxyphenylacetic acid)


  Mrv1652308011704202D          

 12 12  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   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
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  6  4  2  0  0  0  0
  7  2  2  0  0  0  0
  7  4  1  0  0  0  0
  8  3  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  2  0  0  0  0
 12  8  1  0  0  0  0
M  END
Download

3D MOL for HMDB0094709 (3, 5-Dihydroxyphenylacetic acid)

HMDB0094709
     RDKit          3D
3, 5-Dihydroxyphenylacetic acid
 20 20  0  0  0  0  0  0  0  0999 V2000
    1.8302    0.4002   -1.9072 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5355    0.2169   -0.8836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9068    0.2982   -1.0551 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8725   -0.0630    0.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3984   -0.0785    0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2818   -1.2294   -0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6472   -1.2123   -0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2943   -2.3928   -0.5679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3991   -0.0643   -0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7213    1.0882    0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4520    2.2542    0.3736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3530    1.0873    0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5416   -0.4837   -0.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2014   -1.0030    0.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1140    0.7676    1.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3107   -2.1276   -0.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2962   -2.4623   -0.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4836   -0.0980   -0.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9737    3.1069    0.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1912    1.9954    0.6209 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
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12  5  1  0
  3 13  1  0
  4 14  1  0
  4 15  1  0
  6 16  1  0
  8 17  1  0
  9 18  1  0
 11 19  1  0
 12 20  1  0
M  END
Download

3D SDF for HMDB0094709 (3, 5-Dihydroxyphenylacetic acid)


  Mrv1652308011704202D          

 12 12  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   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
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  6  4  2  0  0  0  0
  7  2  2  0  0  0  0
  7  4  1  0  0  0  0
  8  3  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  2  0  0  0  0
 12  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0094709

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CC1=CC(O)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O4/c9-6-1-5(3-8(11)12)2-7(10)4-6/h1-2,4,9-10H,3H2,(H,11,12)

> <INCHI_KEY>
IOVOJJDSFSXJQN-UHFFFAOYSA-N

> <FORMULA>
C8H8O4

> <MOLECULAR_WEIGHT>
168.148

> <EXACT_MASS>
168.042258738

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
15.752658347563633

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,5-dihydroxyphenyl)acetic acid

> <ALOGPS_LOGP>
0.88

> <JCHEM_LOGP>
1.0038634619999998

> <ALOGPS_LOGS>
-1.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.199707761254741

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5868029998735005

> <JCHEM_PKA_STRONGEST_BASIC>
-5.6725005754436575

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
41.3274

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3,5-dihydroxyphenyl)acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0094709 (3, 5-Dihydroxyphenylacetic acid)

HMDB0094709
     RDKit          3D
3, 5-Dihydroxyphenylacetic acid
 20 20  0  0  0  0  0  0  0  0999 V2000
    1.8302    0.4002   -1.9072 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5355    0.2169   -0.8836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9068    0.2982   -1.0551 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8725   -0.0630    0.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3984   -0.0785    0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2818   -1.2294   -0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6472   -1.2123   -0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2943   -2.3928   -0.5679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3991   -0.0643   -0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7213    1.0882    0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4520    2.2542    0.3736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3530    1.0873    0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5416   -0.4837   -0.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2014   -1.0030    0.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1140    0.7676    1.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3107   -2.1276   -0.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2962   -2.4623   -0.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4836   -0.0980   -0.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9737    3.1069    0.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1912    1.9954    0.6209 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
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12  5  1  0
  3 13  1  0
  4 14  1  0
  4 15  1  0
  6 16  1  0
  8 17  1  0
  9 18  1  0
 11 19  1  0
 12 20  1  0
M  END
Download

PDB for HMDB0094709 (3, 5-Dihydroxyphenylacetic acid)

HEADER    PROTEIN                                 01-AUG-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-AUG-17         0                                  
HETATM    1  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
CONECT    1    5    6                                                       
CONECT    2    5    7                                                       
CONECT    3    5    8                                                       
CONECT    4    6    7                                                       
CONECT    5    1    2    3                                                  
CONECT    6    1    4    9                                                  
CONECT    7    2    4   10                                                  
CONECT    8    3   11   12                                                  
CONECT    9    6                                                            
CONECT   10    7                                                            
CONECT   11    8                                                            
CONECT   12    8                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
Download

3D PDB for HMDB0094709 (3, 5-Dihydroxyphenylacetic acid)

COMPND    HMDB0094709
HETATM    1  O1  UNL     1       1.830   0.400  -1.907  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.536   0.217  -0.884  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.907   0.298  -1.055  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.873  -0.063   0.387  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.398  -0.079   0.216  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.282  -1.229  -0.099  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.647  -1.212  -0.251  1.00  0.00           C  
HETATM    8  O3  UNL     1      -2.294  -2.393  -0.568  1.00  0.00           O  
HETATM    9  C6  UNL     1      -2.399  -0.064  -0.099  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.721   1.088   0.216  1.00  0.00           C  
HETATM   11  O4  UNL     1      -2.452   2.254   0.374  1.00  0.00           O  
HETATM   12  C8  UNL     1      -0.353   1.087   0.371  1.00  0.00           C  
HETATM   13  H1  UNL     1       4.542  -0.484  -0.978  1.00  0.00           H  
HETATM   14  H2  UNL     1       2.201  -1.003   0.870  1.00  0.00           H  
HETATM   15  H3  UNL     1       2.114   0.768   1.111  1.00  0.00           H  
HETATM   16  H4  UNL     1       0.311  -2.128  -0.217  1.00  0.00           H  
HETATM   17  H5  UNL     1      -3.296  -2.462  -0.696  1.00  0.00           H  
HETATM   18  H6  UNL     1      -3.484  -0.098  -0.229  1.00  0.00           H  
HETATM   19  H7  UNL     1      -1.974   3.107   0.604  1.00  0.00           H  
HETATM   20  H8  UNL     1       0.191   1.995   0.621  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   13
CONECT    4    5   14   15
CONECT    5    6    6   12
CONECT    6    7   16
CONECT    7    8    9    9
CONECT    8   17
CONECT    9   10   18
CONECT   10   11   12   12
CONECT   11   19
CONECT   12   20
END
Download

SMILES for HMDB0094709 (3, 5-Dihydroxyphenylacetic acid)

OC(=O)CC1=CC(O)=CC(O)=C1
Download

INCHI for HMDB0094709 (3, 5-Dihydroxyphenylacetic acid)

InChI=1S/C8H8O4/c9-6-1-5(3-8(11)12)2-7(10)4-6/h1-2,4,9-10H,3H2,(H,11,12)
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-(3,5-Dihydroxyphenyl)acetic acidChEBI
3,5-Dihydroxyphenylacetic acidChEBI
2-(3,5-Dihydroxyphenyl)acetateGenerator
3,5-DihydroxyphenylacetateGenerator
3, 5-DihydroxyphenylacetateGenerator
Chemical FormulaC8H8O4
Average Molecular Weight168.148
Monoisotopic Molecular Weight168.042258738
IUPAC Name2-(3,5-dihydroxyphenyl)acetic acid
Traditional Name(3,5-dihydroxyphenyl)acetic acid
CAS Registry NumberNot Available
SMILES
OC(=O)CC1=CC(O)=CC(O)=C1
InChI Identifier
InChI=1S/C8H8O4/c9-6-1-5(3-8(11)12)2-7(10)4-6/h1-2,4,9-10H,3H2,(H,11,12)
InChI KeyIOVOJJDSFSXJQN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassBenzenediols
Direct ParentResorcinols
Alternative Parents
Substituents
  • Resorcinol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
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
logP0.88ALOGPS
logP1ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)3.59ChemAxon
pKa (Strongest Basic)-5.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area77.76 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity41.33 m³·mol⁻¹ChemAxon
Polarizability15.75 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]+137.87831661259
DarkChem[M-H]-133.60431661259
DeepCCS[M+H]+132.99930932474
DeepCCS[M-H]-130.23130932474
DeepCCS[M-2H]-166.97430932474
DeepCCS[M+Na]+142.40330932474
AllCCS[M+H]+135.432859911
AllCCS[M+H-H2O]+131.032859911
AllCCS[M+NH4]+139.532859911
AllCCS[M+Na]+140.732859911
AllCCS[M-H]-131.032859911
AllCCS[M+Na-2H]-132.032859911
AllCCS[M+HCOO]-133.132859911

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, 2022.2.69 minutes32390414
Predicted by Siyang on May 30, 20229.41 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.53 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid793.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid299.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid74.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid162.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid65.4 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid324.7 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 Acid244.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)501.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid613.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid194.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid930.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid184.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid204.6 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate588.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA321.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water339.6 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3, 5-Dihydroxyphenylacetic acidOC(=O)CC1=CC(O)=CC(O)=C13405.7Standard polar33892256
3, 5-Dihydroxyphenylacetic acidOC(=O)CC1=CC(O)=CC(O)=C11779.7Standard non polar33892256
3, 5-Dihydroxyphenylacetic acidOC(=O)CC1=CC(O)=CC(O)=C11881.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3, 5-Dihydroxyphenylacetic acid,1TMS,isomer #1C[Si](C)(C)OC(=O)CC1=CC(O)=CC(O)=C11908.1Semi standard non polar33892256
3, 5-Dihydroxyphenylacetic acid,1TMS,isomer #2C[Si](C)(C)OC1=CC(O)=CC(CC(=O)O)=C11864.5Semi standard non polar33892256
3, 5-Dihydroxyphenylacetic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)CC1=CC(O)=CC(O[Si](C)(C)C)=C11897.3Semi standard non polar33892256
3, 5-Dihydroxyphenylacetic acid,2TMS,isomer #2C[Si](C)(C)OC1=CC(CC(=O)O)=CC(O[Si](C)(C)C)=C11883.6Semi standard non polar33892256
3, 5-Dihydroxyphenylacetic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)CC1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C11885.8Semi standard non polar33892256
3, 5-Dihydroxyphenylacetic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CC1=CC(O)=CC(O)=C12145.5Semi standard non polar33892256
3, 5-Dihydroxyphenylacetic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(CC(=O)O)=C12109.5Semi standard non polar33892256
3, 5-Dihydroxyphenylacetic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CC1=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C12346.3Semi standard non polar33892256
3, 5-Dihydroxyphenylacetic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC(CC(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C12364.2Semi standard non polar33892256
3, 5-Dihydroxyphenylacetic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C12560.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3, 5-Dihydroxyphenylacetic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-0900000000-b024ec87cbd249be7bbf2017-09-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3, 5-Dihydroxyphenylacetic acid GC-MS (3 TMS) - 70eV, Positivesplash10-014i-5092000000-867acbc7281df8f877d12017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3, 5-Dihydroxyphenylacetic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3, 5-Dihydroxyphenylacetic 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 - 3, 5-Dihydroxyphenylacetic acid 10V, Negative-QTOFsplash10-01b9-0900000000-27369f5ff817ef78d9bb2017-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3, 5-Dihydroxyphenylacetic acid 20V, Negative-QTOFsplash10-00xs-0900000000-fc50972f0100e0906c402017-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3, 5-Dihydroxyphenylacetic acid 40V, Negative-QTOFsplash10-006t-2900000000-5afeb4cf8b516b7fb6032017-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3, 5-Dihydroxyphenylacetic acid 10V, Positive-QTOFsplash10-0udi-0900000000-06139edcd25f930e5e6a2017-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3, 5-Dihydroxyphenylacetic acid 20V, Positive-QTOFsplash10-00di-0900000000-24c07570ffa27df663d92017-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3, 5-Dihydroxyphenylacetic acid 40V, Positive-QTOFsplash10-00di-2900000000-d84f84c75be4350146152017-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3, 5-Dihydroxyphenylacetic acid 10V, Positive-QTOFsplash10-00xr-0900000000-564fe5de3eb8ae55265c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3, 5-Dihydroxyphenylacetic acid 20V, Positive-QTOFsplash10-00di-2900000000-465b1ff726ee92f8f52c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3, 5-Dihydroxyphenylacetic acid 40V, Positive-QTOFsplash10-0avr-9600000000-7a011d0e14f32c1f7fa62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3, 5-Dihydroxyphenylacetic acid 10V, Negative-QTOFsplash10-00di-0900000000-ee9e9b8403f62cfc7fdf2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3, 5-Dihydroxyphenylacetic acid 20V, Negative-QTOFsplash10-00di-1900000000-45d1604f4f509002f24e2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3, 5-Dihydroxyphenylacetic acid 40V, Negative-QTOFsplash10-00r6-9400000000-89c318986817a90906f82021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart 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 LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
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 ID519640
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound597768
PDB IDNot Available
ChEBI ID131431
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. Fa YH, Ni JQ, Wu XJ, Tan JQ, Wu YW: Evaluation of the early response and mechanism of treatment of Parkinson's disease with L-dopa using 18F-fallypride micro-positron emission tomography scanning. Exp Ther Med. 2016 Jan;11(1):101-109. Epub 2015 Nov 27. [PubMed:26889225 ]

Enzymes

Enzyme Details
1. UDP-glucuronosyltransferase 1-1
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:
UGT1A1
Uniprot ID:
P22309
Molecular weight:
59590.91
Reactions
3, 5-Dihydroxyphenylacetic acid → 6-[3-(carboxymethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic aciddetails
3, 5-Dihydroxyphenylacetic acid → 6-{[2-(3,5-dihydroxyphenyl)acetyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic aciddetails