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Showing metabocard for Tropate (HMDB0062590)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-03-23 04:36:01 UTC
Update Date2023-02-21 17:31:01 UTC
HMDB IDHMDB0062590
Secondary Accession Numbers
  • HMDB62590
Metabolite Identification
Common NameTropate
DescriptionTropate, also known as Tropic acid or alpha-(Hydroxymethyl)phenylacetic acid, is classified as a beta hydroxy acid or a Beta hydroxy acid derivative. Beta hydroxy acids are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom. Tropate is considered to be soluble in water and acidic. Tropate can be synthesized from hydratropic acid and propionic acid. Tropate can be synthesized into tropan-3alpha-yl 3-hydroxy-2-phenylpropanoate
Structure
Data?1677000661
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0062590 (Tropate)

  Mrv1652304032018352D          

 12 12  0  0  0  0            999 V2000
    0.7145   -0.4125    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    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
    1.4289    2.4750    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
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   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
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 11  9  2  0  0  0  0
 12  9  1  0  0  0  0
M  END
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3D MOL for HMDB0062590 (Tropate)

HMDB0062590
     RDKit          3D
Tropate
 22 22  0  0  0  0  0  0  0  0999 V2000
   -0.6152   -1.9106    1.4490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4997   -1.4405    0.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7953   -1.8860    0.9225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1281   -0.4835   -0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9103    0.8071   -0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7554    1.4889    0.9084 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3124   -0.2251   -0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8705    0.3329    0.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2070    0.6029    0.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0566    0.3246   -0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5173   -0.2318   -1.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1681   -0.5044   -1.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5904   -1.2815    1.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3582   -0.9521   -1.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5362    1.4640   -1.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9814    0.6620   -0.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8265    2.4543    0.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2521    0.5766    1.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6004    1.0387    1.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1039    0.5588   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1874   -0.4510   -2.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7212   -0.9443   -2.2486 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  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  3 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  6 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
 12 22  1  0
M  END
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3D SDF for HMDB0062590 (Tropate)

  Mrv1652304032018352D          

 12 12  0  0  0  0            999 V2000
    0.7145   -0.4125    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    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
    1.4289    2.4750    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
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   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
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 11  9  2  0  0  0  0
 12  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062590

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC(C(O)=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)

> <INCHI_KEY>
JACRWUWPXAESPB-UHFFFAOYSA-N

> <FORMULA>
C9H10O3

> <MOLECULAR_WEIGHT>
166.1739

> <EXACT_MASS>
166.062994186

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
16.640586556983795

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-hydroxy-2-phenylpropanoic acid

> <ALOGPS_LOGP>
0.77

> <JCHEM_LOGP>
0.873209227

> <ALOGPS_LOGS>
-1.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.432730979925044

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.3002717158876855

> <JCHEM_PKA_STRONGEST_BASIC>
-2.734883125699896

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
43.714800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+-)-tropic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0062590 (Tropate)

HMDB0062590
     RDKit          3D
Tropate
 22 22  0  0  0  0  0  0  0  0999 V2000
   -0.6152   -1.9106    1.4490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4997   -1.4405    0.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7953   -1.8860    0.9225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1281   -0.4835   -0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9103    0.8071   -0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7554    1.4889    0.9084 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3124   -0.2251   -0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8705    0.3329    0.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2070    0.6029    0.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0566    0.3246   -0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5173   -0.2318   -1.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1681   -0.5044   -1.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5904   -1.2815    1.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3582   -0.9521   -1.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5362    1.4640   -1.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9814    0.6620   -0.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8265    2.4543    0.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2521    0.5766    1.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6004    1.0387    1.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1039    0.5588   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1874   -0.4510   -2.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7212   -0.9443   -2.2486 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  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  3 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  6 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
 12 22  1  0
M  END
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PDB for HMDB0062590 (Tropate)

HEADER    PROTEIN                                 03-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-APR-20         0                                  
HETATM    1  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    7                                                       
CONECT    5    3    7                                                       
CONECT    6    8   10                                                       
CONECT    7    4    5    8                                                  
CONECT    8    6    7    9                                                  
CONECT    9    8   11   12                                                  
CONECT   10    6                                                            
CONECT   11    9                                                            
CONECT   12    9                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0062590 (Tropate)

COMPND    HMDB0062590
HETATM    1  O1  UNL     1      -0.615  -1.911   1.449  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.500  -1.441   0.695  1.00  0.00           C  
HETATM    3  O2  UNL     1      -2.795  -1.886   0.922  1.00  0.00           O  
HETATM    4  C2  UNL     1      -1.128  -0.484  -0.343  1.00  0.00           C  
HETATM    5  C3  UNL     1      -1.910   0.807  -0.284  1.00  0.00           C  
HETATM    6  O3  UNL     1      -1.755   1.489   0.908  1.00  0.00           O  
HETATM    7  C4  UNL     1       0.312  -0.225  -0.317  1.00  0.00           C  
HETATM    8  C5  UNL     1       0.871   0.333   0.812  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.207   0.603   0.908  1.00  0.00           C  
HETATM   10  C7  UNL     1       3.057   0.325  -0.131  1.00  0.00           C  
HETATM   11  C8  UNL     1       2.517  -0.232  -1.265  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.168  -0.504  -1.361  1.00  0.00           C  
HETATM   13  H1  UNL     1      -3.590  -1.282   1.018  1.00  0.00           H  
HETATM   14  H2  UNL     1      -1.358  -0.952  -1.331  1.00  0.00           H  
HETATM   15  H3  UNL     1      -1.536   1.464  -1.099  1.00  0.00           H  
HETATM   16  H4  UNL     1      -2.981   0.662  -0.454  1.00  0.00           H  
HETATM   17  H5  UNL     1      -1.827   2.454   0.728  1.00  0.00           H  
HETATM   18  H6  UNL     1       0.252   0.577   1.671  1.00  0.00           H  
HETATM   19  H7  UNL     1       2.600   1.039   1.808  1.00  0.00           H  
HETATM   20  H8  UNL     1       4.104   0.559  -0.001  1.00  0.00           H  
HETATM   21  H9  UNL     1       3.187  -0.451  -2.084  1.00  0.00           H  
HETATM   22  H10 UNL     1       0.721  -0.944  -2.249  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   13
CONECT    4    5    7   14
CONECT    5    6   15   16
CONECT    6   17
CONECT    7    8    8   12
CONECT    8    9   18
CONECT    9   10   10   19
CONECT   10   11   20
CONECT   11   12   12   21
CONECT   12   22
END
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SMILES for HMDB0062590 (Tropate)

OCC(C(O)=O)C1=CC=CC=C1
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INCHI for HMDB0062590 (Tropate)

InChI=1S/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
Chemical FormulaC9H10O3
Average Molecular Weight166.1739
Monoisotopic Molecular Weight166.062994186
IUPAC Name3-hydroxy-2-phenylpropanoic acid
Traditional Name(+-)-tropic acid
CAS Registry Number552-63-6
SMILES
OCC(C(O)=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)
InChI KeyJACRWUWPXAESPB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as beta hydroxy acids and derivatives. Beta hydroxy acids and derivatives are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassHydroxy acids and derivatives
Sub ClassBeta hydroxy acids and derivatives
Direct ParentBeta hydroxy acids and derivatives
Alternative Parents
Substituents
  • Beta-hydroxy acid
  • Benzenoid
  • Monocyclic benzene moiety
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
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 Solubility10.4 g/lALOGPS
LogP0.77ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
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 IDC00035885
Chemspider IDNot Available
KEGG Compound IDC01456
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkTropic_acid
METLIN IDNot Available
PubChem Compound10726
PDB IDNot Available
ChEBI ID30765
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

Enzymes

Enzyme Details
1. Sulfotransferase family cytosolic 2B member 1
General function:
Involved in sulfotransferase activity
Specific function:
Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of many hormones, neurotransmitters, drugs and xenobiotic compounds. Sulfonation increases the water solubility of most compounds, and therefore their renal excretion, but it can also result in bioactivation to form active metabolites. Sulfates hydroxysteroids like DHEA. Isoform 1 preferentially sulfonates cholesterol, and isoform 2 avidly sulfonates pregnenolone but not cholesterol.
Gene Name:
SULT2B1
Uniprot ID:
O00204
Molecular weight:
39598.595
Reactions
Tropate → 2-phenyl-3-(sulfooxy)propanoic aciddetails
Enzyme Details
2. 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
Tropate → 6-(2-carboxy-2-phenylethoxy)-3,4,5-trihydroxyoxane-2-carboxylic aciddetails
Tropate → 3,4,5-trihydroxy-6-[(3-hydroxy-2-phenylpropanoyl)oxy]oxane-2-carboxylic aciddetails