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Showing metabocard for 3-Hydroxy-3-phenylpropanoic acid (HMDB0124925)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (2) Show 2 proteinsXML
enzymes (2) Show 2 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-09-12 18:47:00 UTC
Update Date2023-02-21 17:31:21 UTC
HMDB IDHMDB0124925
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-Hydroxy-3-phenylpropanoic acid
Description3-Hydroxy-3-phenylpropanoic acid (CAS: 3480-87-3) belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid. 3-Hydroxy-3-phenylpropanoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). BioTransformer predicts that 3-hydroxy-3-phenylpropanoic acid is a product of 3-hydroxy-3-(4-hydroxyphenyl)propanoic acid metabolism via a -4p-dehydroxylation-of-substituted-benzene reaction occurring in human gut microbiota and catalyzed by a dehydroxylase enzyme (PMID: 30612223 ).
Structure
Data?1677000681
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0124925 (3-Hydroxy-3-phenylpropanoic acid)


  Mrv1652309042000412D          

 12 12  0  0  0  0            999 V2000
   -0.5358   -0.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786    0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2503    0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5358    1.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1785    1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2503    1.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8930    1.5469    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8930    2.3719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6075    1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219    1.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219    2.3720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0364    1.1345    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
  5  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  3  2  0  0  0  0
  6  4  1  0  0  0  0
  5  7  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  7  8  1  6  0  0  0
M  END
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3D MOL for HMDB0124925 (3-Hydroxy-3-phenylpropanoic acid)

HMDB0124925
     RDKit          3D
3-Hydroxy-3-phenylpropanoic acid
 22 22  0  0  0  0  0  0  0  0999 V2000
   -3.5158   -0.9861    0.7830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1891    0.1467    0.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1774    1.0750    0.1408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7806    0.5369    0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8645   -0.6188    0.3813 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1918   -1.7240   -0.4056 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5474   -0.2599    0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4828   -1.2943    0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8278   -1.0773    0.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2966    0.2055   -0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3973    1.2501   -0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0405    1.0006    0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0858    1.8281   -0.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7471    0.8197   -0.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4984    1.3858    0.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0175   -0.8640    1.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6913   -1.7729   -1.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1412   -2.3100    0.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5665   -1.8794    0.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3501    0.4429   -0.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7591    2.2706   -0.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3501    1.8251    0.0133 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
  5  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
  4 15  1  0
  5 16  1  1
  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 HMDB0124925 (3-Hydroxy-3-phenylpropanoic acid)


  Mrv1652309042000412D          

 12 12  0  0  0  0            999 V2000
   -0.5358   -0.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786    0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2503    0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5358    1.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1785    1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2503    1.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8930    1.5469    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8930    2.3719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6075    1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219    1.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219    2.3720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0364    1.1345    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
  5  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  3  2  0  0  0  0
  6  4  1  0  0  0  0
  5  7  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  7  8  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0124925

> <DATABASE_NAME>
hmdb

> <SMILES>
O[C@H](CC(O)=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O3/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m1/s1

> <INCHI_KEY>
AYOLELPCNDVZKZ-MRVPVSSYSA-N

> <FORMULA>
C9H10O3

> <MOLECULAR_WEIGHT>
166.176

> <EXACT_MASS>
166.062994182

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
16.77492228750098

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-3-hydroxy-3-phenylpropanoic acid

> <ALOGPS_LOGP>
0.75

> <JCHEM_LOGP>
0.980659163333333

> <ALOGPS_LOGS>
-1.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.507813773308548

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.370497714392567

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1404587460080373

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
43.328100000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-hydroxy-3-phenylpropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0124925 (3-Hydroxy-3-phenylpropanoic acid)

HMDB0124925
     RDKit          3D
3-Hydroxy-3-phenylpropanoic acid
 22 22  0  0  0  0  0  0  0  0999 V2000
   -3.5158   -0.9861    0.7830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1891    0.1467    0.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1774    1.0750    0.1408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7806    0.5369    0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8645   -0.6188    0.3813 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1918   -1.7240   -0.4056 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5474   -0.2599    0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4828   -1.2943    0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8278   -1.0773    0.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2966    0.2055   -0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3973    1.2501   -0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0405    1.0006    0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0858    1.8281   -0.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7471    0.8197   -0.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4984    1.3858    0.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0175   -0.8640    1.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6913   -1.7729   -1.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1412   -2.3100    0.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5665   -1.8794    0.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3501    0.4429   -0.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7591    2.2706   -0.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3501    1.8251    0.0133 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
  5  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
  4 15  1  0
  5 16  1  1
  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 HMDB0124925 (3-Hydroxy-3-phenylpropanoic acid)

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0      -1.000  -0.192   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.333   0.578   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.334   0.578   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.000   2.887   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.333   2.118   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.334   2.117   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.667   2.888   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.667   4.428   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.001   2.118   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.334   2.888   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.334   4.428   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       5.668   2.118   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    5                                                       
CONECT    3    1    6                                                       
CONECT    4    5    6                                                       
CONECT    5    2    4    7                                                  
CONECT    6    3    4                                                       
CONECT    7    5    9    8                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0124925 (3-Hydroxy-3-phenylpropanoic acid)

COMPND    HMDB0124925
HETATM    1  O1  UNL     1      -3.516  -0.986   0.783  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.189   0.147   0.358  1.00  0.00           C  
HETATM    3  O2  UNL     1      -4.177   1.075   0.141  1.00  0.00           O  
HETATM    4  C2  UNL     1      -1.781   0.537   0.078  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.865  -0.619   0.381  1.00  0.00           C  
HETATM    6  O3  UNL     1      -1.192  -1.724  -0.406  1.00  0.00           O  
HETATM    7  C4  UNL     1       0.547  -0.260   0.221  1.00  0.00           C  
HETATM    8  C5  UNL     1       1.483  -1.294   0.251  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.828  -1.077   0.112  1.00  0.00           C  
HETATM   10  C7  UNL     1       3.297   0.205  -0.067  1.00  0.00           C  
HETATM   11  C8  UNL     1       2.397   1.250  -0.102  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.041   1.001   0.043  1.00  0.00           C  
HETATM   13  H1  UNL     1      -4.086   1.828  -0.517  1.00  0.00           H  
HETATM   14  H2  UNL     1      -1.747   0.820  -0.997  1.00  0.00           H  
HETATM   15  H3  UNL     1      -1.498   1.386   0.739  1.00  0.00           H  
HETATM   16  H4  UNL     1      -1.018  -0.864   1.471  1.00  0.00           H  
HETATM   17  H5  UNL     1      -0.691  -1.773  -1.239  1.00  0.00           H  
HETATM   18  H6  UNL     1       1.141  -2.310   0.390  1.00  0.00           H  
HETATM   19  H7  UNL     1       3.567  -1.879   0.134  1.00  0.00           H  
HETATM   20  H8  UNL     1       4.350   0.443  -0.184  1.00  0.00           H  
HETATM   21  H9  UNL     1       2.759   2.271  -0.243  1.00  0.00           H  
HETATM   22  H10 UNL     1       0.350   1.825   0.013  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   13
CONECT    4    5   14   15
CONECT    5    6    7   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 HMDB0124925 (3-Hydroxy-3-phenylpropanoic acid)

O[C@H](CC(O)=O)C1=CC=CC=C1
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INCHI for HMDB0124925 (3-Hydroxy-3-phenylpropanoic acid)

InChI=1S/C9H10O3/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m1/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(R)-3-Hydroxy-3-phenylpropionateGenerator
(3R)-3-Hydroxy-3-phenylpropanoic acidHMDB
(3R)-3-Hydroxy-3-phenylpropionic acidHMDB
(R)-(+)-3-Hydroxy-3-phenylpropanoic acidHMDB
(R)-(+)-3-Hydroxy-3-phenylpropionic acidHMDB
(R)-3-Hydroxy-3-phenylpropanoic acidHMDB
(R)-3-Hydroxy-3-phenylpropanoicacidHMDB
(R)-3-Hydroxy-3-phenylpropionic acidHMDB
(R)-3-Hydroxybenzenepropanoic acidHMDB
(R)-3-Hydroxybenzenepropionic acidHMDB
(betaR)-beta-Hydroxybenzenepropanoic acidHMDB
(betaR)-beta-Hydroxybenzenepropionic acidHMDB
(βR)-β-Hydroxybenzenepropanoic acidHMDB
(βR)-β-Hydroxybenzenepropionic acidHMDB
3-Hydroxy-3-phenylpropanoic acidHMDB
3-Hydroxy-3-phenylpropionic acidHMDB
3-Phenyl-3-hydroxypropanoic acidHMDB
3-Phenyl-3-hydroxypropionic acidHMDB
D(+)-beta-Phenylhydracrylic acidHMDB
D(+)-β-Phenylhydracrylic acidHMDB
beta-Hydroxy-beta-phenylpropanoic acidHMDB
beta-Hydroxy-beta-phenylpropionic acidHMDB
beta-Hydroxybenzenepropanoic acidHMDB
beta-Hydroxybenzenepropionic acidHMDB
beta-Phenylhydracrylic acidHMDB
β-Hydroxy-β-phenylpropanoic acidHMDB
β-Hydroxy-β-phenylpropionic acidHMDB
β-Hydroxybenzenepropanoic acidHMDB
β-Hydroxybenzenepropionic acidHMDB
β-Phenylhydracrylic acidHMDB
Chemical FormulaC9H10O3
Average Molecular Weight166.176
Monoisotopic Molecular Weight166.062994182
IUPAC Name(3R)-3-hydroxy-3-phenylpropanoic acid
Traditional Name(3R)-3-hydroxy-3-phenylpropanoic acid
CAS Registry Number2768-42-5
SMILES
O[C@H](CC(O)=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C9H10O3/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m1/s1
InChI KeyAYOLELPCNDVZKZ-MRVPVSSYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassPhenylpropanoic acids
Sub ClassNot Available
Direct ParentPhenylpropanoic acids
Alternative Parents
Substituents
  • 3-phenylpropanoic-acid
  • Beta-hydroxy acid
  • Monocyclic benzene moiety
  • Benzenoid
  • Hydroxy acid
  • Secondary alcohol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Alcohol
  • Organooxygen compound
  • Aromatic alcohol
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
DispositionNot Available
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
logP0.75ALOGPS
logP0.98ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)4.37ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity43.33 m³·mol⁻¹ChemAxon
Polarizability16.77 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
DeepCCS[M+H]+136.00530932474
DeepCCS[M-H]-133.6130932474
DeepCCS[M-2H]-168.65130932474
DeepCCS[M+Na]+143.1130932474
AllCCS[M+H]+137.932859911
AllCCS[M+H-H2O]+133.732859911
AllCCS[M+NH4]+141.732859911
AllCCS[M+Na]+142.932859911
AllCCS[M-H]-134.532859911
AllCCS[M+Na-2H]-135.632859911
AllCCS[M+HCOO]-137.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Hydroxy-3-phenylpropanoic acidO[C@H](CC(O)=O)C1=CC=CC=C13033.8Standard polar33892256
3-Hydroxy-3-phenylpropanoic acidO[C@H](CC(O)=O)C1=CC=CC=C11523.6Standard non polar33892256
3-Hydroxy-3-phenylpropanoic acidO[C@H](CC(O)=O)C1=CC=CC=C11576.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Hydroxy-3-phenylpropanoic acid,1TMS,isomer #1C[Si](C)(C)O[C@H](CC(=O)O)C1=CC=CC=C11564.3Semi standard non polar33892256
3-Hydroxy-3-phenylpropanoic acid,1TMS,isomer #2C[Si](C)(C)OC(=O)C[C@@H](O)C1=CC=CC=C11544.5Semi standard non polar33892256
3-Hydroxy-3-phenylpropanoic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C[C@@H](O[Si](C)(C)C)C1=CC=CC=C11597.6Semi standard non polar33892256
3-Hydroxy-3-phenylpropanoic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@H](CC(=O)O)C1=CC=CC=C11784.5Semi standard non polar33892256
3-Hydroxy-3-phenylpropanoic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](O)C1=CC=CC=C11784.6Semi standard non polar33892256
3-Hydroxy-3-phenylpropanoic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)C1=CC=CC=C12058.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Hydroxy-3-phenylpropanoic acid GC-MS (1 TMS) - 70eV, PositiveNot Available2020-06-30Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Hydroxy-3-phenylpropanoic acid GC-MS (1 TMS) - 70eV, PositiveNot Available2020-06-30Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Hydroxy-3-phenylpropanoic acid GC-MS (2 TMS) - 70eV, PositiveNot Available2020-06-30Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Hydroxy-3-phenylpropanoic 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-Hydroxy-3-phenylpropanoic acid 10V, Positive-QTOFNot Available2020-06-30Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxy-3-phenylpropanoic acid 20V, Positive-QTOFNot Available2020-06-30Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxy-3-phenylpropanoic acid 40V, Positive-QTOFNot Available2020-06-30Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxy-3-phenylpropanoic acid 10V, Negative-QTOFNot Available2020-06-30Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxy-3-phenylpropanoic acid 20V, Negative-QTOFNot Available2020-06-30Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxy-3-phenylpropanoic acid 40V, Negative-QTOFNot Available2020-06-30Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxy-3-phenylpropanoic acid 10V, Negative-QTOFsplash10-0udi-1900000000-68bb504d2fb8d9e9fa962021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxy-3-phenylpropanoic acid 20V, Negative-QTOFsplash10-0ufr-9700000000-ac7a6b743cd5c85df4912021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxy-3-phenylpropanoic acid 40V, Negative-QTOFsplash10-0ufr-9800000000-a42b16fa5f1e750f22ee2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxy-3-phenylpropanoic acid 10V, Positive-QTOFsplash10-0fmi-2900000000-bb272936312950c857992021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxy-3-phenylpropanoic acid 20V, Positive-QTOFsplash10-0059-5900000000-582ef1374c5d4a5f9f862021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxy-3-phenylpropanoic acid 40V, Positive-QTOFsplash10-004i-9200000000-90fce6caffa288cd26a32021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C 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 IDFDB083846
KNApSAcK IDNot Available
Chemspider ID5323741
KEGG Compound IDNot Available
BioCyc IDCPD-12218
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6950815
PDB IDNot Available
ChEBI ID51059
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. Djoumbou-Feunang Y, Fiamoncini J, Gil-de-la-Fuente A, Greiner R, Manach C, Wishart DS: BioTransformer: a comprehensive computational tool for small molecule metabolism prediction and metabolite identification. J Cheminform. 2019 Jan 5;11(1):2. doi: 10.1186/s13321-018-0324-5. [PubMed:30612223 ]

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
3-Hydroxy-3-phenylpropanoic acid → 3-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
3-Hydroxy-3-phenylpropanoic acid → 6-(2-carboxy-1-phenylethoxy)-3,4,5-trihydroxyoxane-2-carboxylic aciddetails
3-Hydroxy-3-phenylpropanoic acid → 3,4,5-trihydroxy-6-[(3-hydroxy-3-phenylpropanoyl)oxy]oxane-2-carboxylic aciddetails