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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:43:47 UTC

Update Date

2023-02-21 17:20:44 UTC

HMDB ID

HMDB0031517

Secondary Accession Numbers

HMDB31517

Metabolite Identification

Common Name

(R)-3-Hydroxy-5-phenylpentanoic acid

Description

(R)-3-Hydroxy-5-phenylpentanoic acid belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain. Based on a literature review very few articles have been published on (R)-3-Hydroxy-5-phenylpentanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0031517
     RDKit          3D
(R)-3-Hydroxy-5-phenylpentanoic acid
 28 28  0  0  0  0  0  0  0  0999 V2000
   -4.4843   -0.9832   -0.9862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0594   -0.1769   -0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9301    0.6267    0.5659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6154   -0.0774    0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8115   -1.0240   -0.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2672   -2.3256   -0.4290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3722   -0.9858   -0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1470    0.3994   -0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5797    0.5152   -0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5178    0.3037   -1.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8405    0.4012   -0.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2042    0.7025    0.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2796    0.9162    1.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9425    0.8147    1.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9815    1.6353    0.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3711   -0.2233    1.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3161    0.9597   -0.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8923   -0.8107   -1.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7838   -2.6643    0.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3375   -1.2639    0.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2508   -1.7393   -0.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0113    0.7493   -1.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3983    1.0524    0.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2481    0.0661   -2.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5696    0.2352   -1.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2623    0.7676    0.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5811    1.1532    2.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087    0.9762    2.0315 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  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
M  END

  Mrv0541 05061305582D          

 14 14  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    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    2.4750    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
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    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
    5.0013    1.2375    0.0000 C   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
    5.7158    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    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  6  1  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 14 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031517

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(CCC1=CC=CC=C1)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H14O3/c12-10(8-11(13)14)7-6-9-4-2-1-3-5-9/h1-5,10,12H,6-8H2,(H,13,14)

> <INCHI_KEY>
IMMRMPAXYUIDLR-UHFFFAOYSA-N

> <FORMULA>
C11H14O3

> <MOLECULAR_WEIGHT>
194.2271

> <EXACT_MASS>
194.094294314

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
20.861731900383333

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-hydroxy-5-phenylpentanoic acid

> <ALOGPS_LOGP>
1.36

> <JCHEM_LOGP>
1.713889033333333

> <ALOGPS_LOGS>
-1.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.277027099815676

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.671914704671937

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8036042577028475

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
52.6841

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-5-phenylpentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031517
     RDKit          3D
(R)-3-Hydroxy-5-phenylpentanoic acid
 28 28  0  0  0  0  0  0  0  0999 V2000
   -4.4843   -0.9832   -0.9862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0594   -0.1769   -0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9301    0.6267    0.5659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6154   -0.0774    0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8115   -1.0240   -0.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2672   -2.3256   -0.4290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3722   -0.9858   -0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1470    0.3994   -0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5797    0.5152   -0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5178    0.3037   -1.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8405    0.4012   -0.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2042    0.7025    0.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2796    0.9162    1.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9425    0.8147    1.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9815    1.6353    0.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3711   -0.2233    1.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3161    0.9597   -0.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8923   -0.8107   -1.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7838   -2.6643    0.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3375   -1.2639    0.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2508   -1.7393   -0.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0113    0.7493   -1.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3983    1.0524    0.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2481    0.0661   -2.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5696    0.2352   -1.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2623    0.7676    0.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5811    1.1532    2.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087    0.9762    2.0315 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  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.668   0.770   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      10.669   3.080   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       9.336   0.770   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    9                                                       
CONECT    5    3    9                                                       
CONECT    6    7    9                                                       
CONECT    7    6   10                                                       
CONECT    8   10   11                                                       
CONECT    9    4    5    6                                                  
CONECT   10    7    8   12                                                  
CONECT   11    8   13   14                                                  
CONECT   12   10                                                            
CONECT   13   11                                                            
CONECT   14   11                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0031517
HETATM    1  O1  UNL     1      -4.484  -0.983  -0.986  1.00  0.00           O  
HETATM    2  C1  UNL     1      -4.059  -0.177  -0.140  1.00  0.00           C  
HETATM    3  O2  UNL     1      -4.930   0.627   0.566  1.00  0.00           O  
HETATM    4  C2  UNL     1      -2.615  -0.077   0.114  1.00  0.00           C  
HETATM    5  C3  UNL     1      -1.811  -1.024  -0.741  1.00  0.00           C  
HETATM    6  O3  UNL     1      -2.267  -2.326  -0.429  1.00  0.00           O  
HETATM    7  C4  UNL     1      -0.372  -0.986  -0.286  1.00  0.00           C  
HETATM    8  C5  UNL     1       0.147   0.399  -0.435  1.00  0.00           C  
HETATM    9  C6  UNL     1       1.580   0.515  -0.018  1.00  0.00           C  
HETATM   10  C7  UNL     1       2.518   0.304  -1.007  1.00  0.00           C  
HETATM   11  C8  UNL     1       3.841   0.401  -0.663  1.00  0.00           C  
HETATM   12  C9  UNL     1       4.204   0.702   0.637  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.280   0.916   1.636  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.942   0.815   1.275  1.00  0.00           C  
HETATM   15  H1  UNL     1      -4.982   1.635   0.484  1.00  0.00           H  
HETATM   16  H2  UNL     1      -2.371  -0.223   1.167  1.00  0.00           H  
HETATM   17  H3  UNL     1      -2.316   0.960  -0.232  1.00  0.00           H  
HETATM   18  H4  UNL     1      -1.892  -0.811  -1.815  1.00  0.00           H  
HETATM   19  H5  UNL     1      -1.784  -2.664   0.362  1.00  0.00           H  
HETATM   20  H6  UNL     1      -0.337  -1.264   0.806  1.00  0.00           H  
HETATM   21  H7  UNL     1       0.251  -1.739  -0.823  1.00  0.00           H  
HETATM   22  H8  UNL     1      -0.011   0.749  -1.468  1.00  0.00           H  
HETATM   23  H9  UNL     1      -0.398   1.052   0.293  1.00  0.00           H  
HETATM   24  H10 UNL     1       2.248   0.066  -2.034  1.00  0.00           H  
HETATM   25  H11 UNL     1       4.570   0.235  -1.439  1.00  0.00           H  
HETATM   26  H12 UNL     1       5.262   0.768   0.856  1.00  0.00           H  
HETATM   27  H13 UNL     1       3.581   1.153   2.658  1.00  0.00           H  
HETATM   28  H14 UNL     1       1.209   0.976   2.031  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   15
CONECT    4    5   16   17
CONECT    5    6    7   18
CONECT    6   19
CONECT    7    8   20   21
CONECT    8    9   22   23
CONECT    9   10   10   14
CONECT   10   11   24
CONECT   11   12   12   25
CONECT   12   13   26
CONECT   13   14   14   27
CONECT   14   28
END

HMDB0031517
     RDKit          3D
(R)-3-Hydroxy-5-phenylpentanoic acid
 28 28  0  0  0  0  0  0  0  0999 V2000
   -4.4843   -0.9832   -0.9862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0594   -0.1769   -0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9301    0.6267    0.5659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6154   -0.0774    0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8115   -1.0240   -0.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2672   -2.3256   -0.4290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3722   -0.9858   -0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1470    0.3994   -0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5797    0.5152   -0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5178    0.3037   -1.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8405    0.4012   -0.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2042    0.7025    0.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2796    0.9162    1.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9425    0.8147    1.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9815    1.6353    0.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3711   -0.2233    1.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3161    0.9597   -0.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8923   -0.8107   -1.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7838   -2.6643    0.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3375   -1.2639    0.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2508   -1.7393   -0.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0113    0.7493   -1.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3983    1.0524    0.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2481    0.0661   -2.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5696    0.2352   -1.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2623    0.7676    0.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5811    1.1532    2.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087    0.9762    2.0315 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  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(R)-3-Hydroxy-5-phenylpentanoate	Generator
3-Hydroxy-5-phenylpentanoate	HMDB

Chemical Formula

C₁₁H₁₄O₃

Average Molecular Weight

194.2271

Monoisotopic Molecular Weight

194.094294314

IUPAC Name

3-hydroxy-5-phenylpentanoic acid

Traditional Name

3-hydroxy-5-phenylpentanoic acid

CAS Registry Number

21080-41-1

SMILES

OC(CCC1=CC=CC=C1)CC(O)=O

InChI Identifier

InChI=1S/C11H14O3/c12-10(8-11(13)14)7-6-9-4-2-1-3-5-9/h1-5,10,12H,6-8H2,(H,13,14)

InChI Key

IMMRMPAXYUIDLR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Hydroxy acids and derivatives

Sub Class

Medium-chain hydroxy acids and derivatives

Direct Parent

Medium-chain hydroxy acids and derivatives

Alternative Parents

Substituents

Medium-chain hydroxy acid
Medium-chain fatty acid
Beta-hydroxy acid
Hydroxy fatty acid
Monocyclic benzene moiety
Fatty acyl
Fatty acid
Benzenoid
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Alcohol
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0031517)
Cytoplasm (HMDB: HMDB0031517)

Source

Endogenous

Endogenous (HMDB: HMDB0031517)

Exogenous

Food

Food (HMDB: HMDB0031517)

Exogenous (HMDB: HMDB0031517)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	129 - 131 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.03 g/L	ALOGPS
logP	1.36	ALOGPS
logP	1.71	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	4.67	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	52.68 m³·mol⁻¹	ChemAxon
Polarizability	20.86 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	144.398	31661259
DarkChem	[M-H]-	143.157	31661259
DeepCCS	[M+H]+	138.397	30932474
DeepCCS	[M-H]-	134.569	30932474
DeepCCS	[M-2H]-	172.056	30932474
DeepCCS	[M+Na]+	147.595	30932474
AllCCS	[M+H]+	144.0	32859911
AllCCS	[M+H-H2O]+	139.9	32859911
AllCCS	[M+NH4]+	147.8	32859911
AllCCS	[M+Na]+	148.9	32859911
AllCCS	[M-H]-	145.3	32859911
AllCCS	[M+Na-2H]-	146.0	32859911
AllCCS	[M+HCOO]-	146.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(R)-3-Hydroxy-5-phenylpentanoic acid	OC(CCC1=CC=CC=C1)CC(O)=O	3279.0	Standard polar	33892256
(R)-3-Hydroxy-5-phenylpentanoic acid	OC(CCC1=CC=CC=C1)CC(O)=O	1722.9	Standard non polar	33892256
(R)-3-Hydroxy-5-phenylpentanoic acid	OC(CCC1=CC=CC=C1)CC(O)=O	1756.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(R)-3-Hydroxy-5-phenylpentanoic acid,1TMS,isomer #1	C[Si](C)(C)OC(CCC1=CC=CC=C1)CC(=O)O	1785.1	Semi standard non polar	33892256
(R)-3-Hydroxy-5-phenylpentanoic acid,1TMS,isomer #2	C[Si](C)(C)OC(=O)CC(O)CCC1=CC=CC=C1	1778.5	Semi standard non polar	33892256
(R)-3-Hydroxy-5-phenylpentanoic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)CC(CCC1=CC=CC=C1)O[Si](C)(C)C	1804.9	Semi standard non polar	33892256
(R)-3-Hydroxy-5-phenylpentanoic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CCC1=CC=CC=C1)CC(=O)O	2027.6	Semi standard non polar	33892256
(R)-3-Hydroxy-5-phenylpentanoic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC(O)CCC1=CC=CC=C1	2016.4	Semi standard non polar	33892256
(R)-3-Hydroxy-5-phenylpentanoic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(CCC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C	2268.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (R)-3-Hydroxy-5-phenylpentanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9500000000-b77e628effd42c1266e6	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (R)-3-Hydroxy-5-phenylpentanoic acid GC-MS (2 TMS) - 70eV, Positive	splash10-05fu-7191000000-ecc0f2755709cb56847d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (R)-3-Hydroxy-5-phenylpentanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (R)-3-Hydroxy-5-phenylpentanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-3-Hydroxy-5-phenylpentanoic acid 10V, Positive-QTOF	splash10-004j-0900000000-a1a0a2002ce4aa49cfd6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-3-Hydroxy-5-phenylpentanoic acid 20V, Positive-QTOF	splash10-057j-2900000000-0439c7259b703304fd58	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-3-Hydroxy-5-phenylpentanoic acid 40V, Positive-QTOF	splash10-0006-9700000000-ece6d69456b9ae4bb40d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-3-Hydroxy-5-phenylpentanoic acid 10V, Negative-QTOF	splash10-0006-0900000000-d6a8ea0fbd3c6d1ce4ee	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-3-Hydroxy-5-phenylpentanoic acid 20V, Negative-QTOF	splash10-0535-2900000000-601ec64ac5753715c8d6	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-3-Hydroxy-5-phenylpentanoic acid 40V, Negative-QTOF	splash10-0a4l-9500000000-e3e687b5268ee040ca8f	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-3-Hydroxy-5-phenylpentanoic acid 10V, Positive-QTOF	splash10-0a4m-4900000000-975b10025d7d317ff73d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-3-Hydroxy-5-phenylpentanoic acid 20V, Positive-QTOF	splash10-0a4l-9800000000-a7e9eb3bdcfb14403fce	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-3-Hydroxy-5-phenylpentanoic acid 40V, Positive-QTOF	splash10-00kf-9400000000-0581682cd14e82ec5a3b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-3-Hydroxy-5-phenylpentanoic acid 10V, Negative-QTOF	splash10-0a7l-1900000000-152033646402ddf24fba	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-3-Hydroxy-5-phenylpentanoic acid 20V, Negative-QTOF	splash10-0a4i-7900000000-0fa5eace066ec44b7592	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-3-Hydroxy-5-phenylpentanoic acid 40V, Negative-QTOF	splash10-0006-9200000000-5ea3205d8757c4745889	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB008111

KNApSAcK ID

Not Available

Chemspider ID

9281369

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11106233

PDB ID

Not Available

ChEBI ID

172435

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for (R)-3-Hydroxy-5-phenylpentanoic acid (HMDB0031517)

MOL for HMDB0031517 ((R)-3-Hydroxy-5-phenylpentanoic acid)

3D MOL for HMDB0031517 ((R)-3-Hydroxy-5-phenylpentanoic acid)

3D SDF for HMDB0031517 ((R)-3-Hydroxy-5-phenylpentanoic acid)

3D-SDF for HMDB0031517 ((R)-3-Hydroxy-5-phenylpentanoic acid)

PDB for HMDB0031517 ((R)-3-Hydroxy-5-phenylpentanoic acid)

3D PDB for HMDB0031517 ((R)-3-Hydroxy-5-phenylpentanoic acid)

SMILES for HMDB0031517 ((R)-3-Hydroxy-5-phenylpentanoic acid)

INCHI for HMDB0031517 ((R)-3-Hydroxy-5-phenylpentanoic acid)

Structure for HMDB0031517 ((R)-3-Hydroxy-5-phenylpentanoic acid)

3D Structure for HMDB0031517 ((R)-3-Hydroxy-5-phenylpentanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra