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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:56:05 UTC

Update Date

2021-09-26 22:54:36 UTC

HMDB ID

HMDB0245886

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-Hydroxy-3-phenylpentanamide

Description

3-Hydroxy-3-phenylpentanamide belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. Based on a literature review very few articles have been published on 3-Hydroxy-3-phenylpentanamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-hydroxy-3-phenylpentanamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-Hydroxy-3-phenylpentanamide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0245886
     RDKit          3D
3-Hydroxy-3-phenylpentanamide
 29 29  0  0  0  0  0  0  0  0999 V2000
    0.6541    2.2803   -0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1640    0.9762    0.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5492   -0.2158   -0.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8646   -0.1648   -1.8670 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0549   -1.4945    0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5118   -1.6275    0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3349   -1.1356    1.0855 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0496   -2.1758   -0.9592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9200   -0.1515   -0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8342   -0.0991   -1.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1768   -0.0408   -1.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5780   -0.0361    0.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6754   -0.0878    1.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3374   -0.1458    1.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3750    2.1131   -0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3477    2.6084   -1.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6073    3.0086    0.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9632    0.9481    1.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2914    0.9287    0.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5730    0.6745   -2.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5703   -2.3946   -0.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7032   -1.5310    1.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2197   -0.6398    0.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1181   -1.2358    2.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4978   -0.1040   -2.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9177    0.0014   -1.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6461    0.0095    0.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9787   -0.0843    2.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6398   -0.1841    1.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  3  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
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  7 23  1  0
  7 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
M  END


  Mrv1652309112100562D          

 14 14  0  0  0  0            999 V2000
   -0.5230    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.0625    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
    1.5395    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    3.4914    0.0000 N   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    0.8250    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
    0.7145   -0.4125    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
  3 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245886

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(O)(CC(N)=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H15NO2/c1-2-11(14,8-10(12)13)9-6-4-3-5-7-9/h3-7,14H,2,8H2,1H3,(H2,12,13)

> <INCHI_KEY>
MOHYRCCDARWQRM-UHFFFAOYSA-N

> <FORMULA>
C11H15NO2

> <MOLECULAR_WEIGHT>
193.246

> <EXACT_MASS>
193.110278727

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
20.532612213981615

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-hydroxy-3-phenylpentanamide

> <ALOGPS_LOGP>
1.25

> <JCHEM_LOGP>
0.9768156129999999

> <ALOGPS_LOGS>
-1.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.701524638063326

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.852619855670614

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3077858003829954

> <JCHEM_POLAR_SURFACE_AREA>
63.32000000000001

> <JCHEM_REFRACTIVITY>
54.312500000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-3-phenylpentanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0245886
     RDKit          3D
3-Hydroxy-3-phenylpentanamide
 29 29  0  0  0  0  0  0  0  0999 V2000
    0.6541    2.2803   -0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1640    0.9762    0.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5492   -0.2158   -0.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8646   -0.1648   -1.8670 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0549   -1.4945    0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5118   -1.6275    0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3349   -1.1356    1.0855 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0496   -2.1758   -0.9592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9200   -0.1515   -0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8342   -0.0991   -1.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1768   -0.0408   -1.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5780   -0.0361    0.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6754   -0.0878    1.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3374   -0.1458    1.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3750    2.1131   -0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3477    2.6084   -1.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6073    3.0086    0.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9632    0.9481    1.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2914    0.9287    0.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5730    0.6745   -2.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5703   -2.3946   -0.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7032   -1.5310    1.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2197   -0.6398    0.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1181   -1.2358    2.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4978   -0.1040   -2.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9177    0.0014   -1.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6461    0.0095    0.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9787   -0.0843    2.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6398   -0.1841    1.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  3  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
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  7 23  1  0
  7 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -0.976   5.184   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.206   3.850   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       2.874   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.644   5.184   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       5.184   5.184   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0       2.874   6.517   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.334   5.390   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8   14                                             
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    3    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14    3                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0245886
HETATM    1  C1  UNL     1       0.654   2.280  -0.340  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.164   0.976   0.208  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.549  -0.216  -0.510  1.00  0.00           C  
HETATM    4  O1  UNL     1       0.865  -0.165  -1.867  1.00  0.00           O  
HETATM    5  C4  UNL     1       1.055  -1.494   0.121  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.512  -1.628   0.038  1.00  0.00           C  
HETATM    7  N1  UNL     1       3.335  -1.136   1.086  1.00  0.00           N  
HETATM    8  O2  UNL     1       3.050  -2.176  -0.959  1.00  0.00           O  
HETATM    9  C6  UNL     1      -0.920  -0.152  -0.287  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.834  -0.099  -1.291  1.00  0.00           C  
HETATM   11  C8  UNL     1      -3.177  -0.041  -1.000  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.578  -0.036   0.318  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.675  -0.088   1.345  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.337  -0.146   1.026  1.00  0.00           C  
HETATM   15  H1  UNL     1      -0.375   2.113  -0.722  1.00  0.00           H  
HETATM   16  H2  UNL     1       1.348   2.608  -1.136  1.00  0.00           H  
HETATM   17  H3  UNL     1       0.607   3.009   0.495  1.00  0.00           H  
HETATM   18  H4  UNL     1       0.963   0.948   1.292  1.00  0.00           H  
HETATM   19  H5  UNL     1       2.291   0.929   0.134  1.00  0.00           H  
HETATM   20  H6  UNL     1       0.573   0.674  -2.286  1.00  0.00           H  
HETATM   21  H7  UNL     1       0.570  -2.395  -0.363  1.00  0.00           H  
HETATM   22  H8  UNL     1       0.703  -1.531   1.174  1.00  0.00           H  
HETATM   23  H9  UNL     1       4.220  -0.640   0.762  1.00  0.00           H  
HETATM   24  H10 UNL     1       3.118  -1.236   2.105  1.00  0.00           H  
HETATM   25  H11 UNL     1      -1.498  -0.104  -2.320  1.00  0.00           H  
HETATM   26  H12 UNL     1      -3.918   0.001  -1.815  1.00  0.00           H  
HETATM   27  H13 UNL     1      -4.646   0.009   0.561  1.00  0.00           H  
HETATM   28  H14 UNL     1      -2.979  -0.084   2.366  1.00  0.00           H  
HETATM   29  H15 UNL     1      -0.640  -0.184   1.866  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4    5    9
CONECT    4   20
CONECT    5    6   21   22
CONECT    6    7    8    8
CONECT    7   23   24
CONECT    9   10   10   14
CONECT   10   11   25
CONECT   11   12   12   26
CONECT   12   13   27
CONECT   13   14   14   28
CONECT   14   29
END

HMDB0245886
     RDKit          3D
3-Hydroxy-3-phenylpentanamide
 29 29  0  0  0  0  0  0  0  0999 V2000
    0.6541    2.2803   -0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1640    0.9762    0.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5492   -0.2158   -0.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8646   -0.1648   -1.8670 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0549   -1.4945    0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5118   -1.6275    0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3349   -1.1356    1.0855 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0496   -2.1758   -0.9592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9200   -0.1515   -0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8342   -0.0991   -1.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1768   -0.0408   -1.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5780   -0.0361    0.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6754   -0.0878    1.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3374   -0.1458    1.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3750    2.1131   -0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3477    2.6084   -1.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6073    3.0086    0.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9632    0.9481    1.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2914    0.9287    0.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5730    0.6745   -2.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5703   -2.3946   -0.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7032   -1.5310    1.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2197   -0.6398    0.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1181   -1.2358    2.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4978   -0.1040   -2.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9177    0.0014   -1.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6461    0.0095    0.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9787   -0.0843    2.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6398   -0.1841    1.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  3  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
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  7 23  1  0
  7 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₁H₁₅NO₂

Average Molecular Weight

193.246

Monoisotopic Molecular Weight

193.110278727

IUPAC Name

3-hydroxy-3-phenylpentanamide

Traditional Name

3-hydroxy-3-phenylpentanamide

CAS Registry Number

Not Available

SMILES

CCC(O)(CC(N)=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C11H15NO2/c1-2-11(14,8-10(12)13)9-6-4-3-5-7-9/h3-7,14H,2,8H2,1H3,(H2,12,13)

InChI Key

MOHYRCCDARWQRM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylpropanes

Direct Parent

Phenylpropanes

Alternative Parents

Substituents

Phenylpropane
Fatty amide
Fatty acyl
Tertiary alcohol
Carboxamide group
Primary carboxylic acid amide
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Alcohol
Organic nitrogen compound
Carbonyl group
Aromatic alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	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
logP	1.25	ALOGPS
logP	0.98	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	13.85	ChemAxon
pKa (Strongest Basic)	-2.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	63.32 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	54.31 m³·mol⁻¹	ChemAxon
Polarizability	20.53 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
DeepCCS	[M+H]+	141.765	30932474
DeepCCS	[M-H]-	139.369	30932474
DeepCCS	[M-2H]-	174.052	30932474
DeepCCS	[M+Na]+	148.815	30932474
AllCCS	[M+H]+	143.9	32859911
AllCCS	[M+H-H2O]+	139.8	32859911
AllCCS	[M+NH4]+	147.7	32859911
AllCCS	[M+Na]+	148.8	32859911
AllCCS	[M-H]-	144.6	32859911
AllCCS	[M+Na-2H]-	145.4	32859911
AllCCS	[M+HCOO]-	146.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Hydroxy-3-phenylpentanamide	CCC(O)(CC(N)=O)C1=CC=CC=C1	2818.0	Standard polar	33892256
3-Hydroxy-3-phenylpentanamide	CCC(O)(CC(N)=O)C1=CC=CC=C1	1684.7	Standard non polar	33892256
3-Hydroxy-3-phenylpentanamide	CCC(O)(CC(N)=O)C1=CC=CC=C1	1804.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Hydroxy-3-phenylpentanamide,2TMS,isomer #1	CCC(CC(=O)N[Si](C)(C)C)(O[Si](C)(C)C)C1=CC=CC=C1	1819.3	Semi standard non polar	33892256
3-Hydroxy-3-phenylpentanamide,2TMS,isomer #1	CCC(CC(=O)N[Si](C)(C)C)(O[Si](C)(C)C)C1=CC=CC=C1	1809.3	Standard non polar	33892256
3-Hydroxy-3-phenylpentanamide,2TMS,isomer #1	CCC(CC(=O)N[Si](C)(C)C)(O[Si](C)(C)C)C1=CC=CC=C1	2094.7	Standard polar	33892256
3-Hydroxy-3-phenylpentanamide,2TMS,isomer #2	CCC(O)(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=CC=C1	1885.4	Semi standard non polar	33892256
3-Hydroxy-3-phenylpentanamide,2TMS,isomer #2	CCC(O)(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=CC=C1	1901.4	Standard non polar	33892256
3-Hydroxy-3-phenylpentanamide,2TMS,isomer #2	CCC(O)(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=CC=C1	2184.6	Standard polar	33892256
3-Hydroxy-3-phenylpentanamide,3TMS,isomer #1	CCC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)(O[Si](C)(C)C)C1=CC=CC=C1	1919.7	Semi standard non polar	33892256
3-Hydroxy-3-phenylpentanamide,3TMS,isomer #1	CCC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)(O[Si](C)(C)C)C1=CC=CC=C1	1948.5	Standard non polar	33892256
3-Hydroxy-3-phenylpentanamide,3TMS,isomer #1	CCC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)(O[Si](C)(C)C)C1=CC=CC=C1	2017.6	Standard polar	33892256
3-Hydroxy-3-phenylpentanamide,2TBDMS,isomer #1	CCC(CC(=O)N[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	2262.6	Semi standard non polar	33892256
3-Hydroxy-3-phenylpentanamide,2TBDMS,isomer #1	CCC(CC(=O)N[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	2227.4	Standard non polar	33892256
3-Hydroxy-3-phenylpentanamide,2TBDMS,isomer #1	CCC(CC(=O)N[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	2312.6	Standard polar	33892256
3-Hydroxy-3-phenylpentanamide,2TBDMS,isomer #2	CCC(O)(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	2383.1	Semi standard non polar	33892256
3-Hydroxy-3-phenylpentanamide,2TBDMS,isomer #2	CCC(O)(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	2321.2	Standard non polar	33892256
3-Hydroxy-3-phenylpentanamide,2TBDMS,isomer #2	CCC(O)(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	2373.7	Standard polar	33892256
3-Hydroxy-3-phenylpentanamide,3TBDMS,isomer #1	CCC(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	2587.4	Semi standard non polar	33892256
3-Hydroxy-3-phenylpentanamide,3TBDMS,isomer #1	CCC(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	2547.1	Standard non polar	33892256
3-Hydroxy-3-phenylpentanamide,3TBDMS,isomer #1	CCC(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	2311.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxy-3-phenylpentanamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-7900000000-df51f2a45203230c33ec	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxy-3-phenylpentanamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxy-3-phenylpentanamide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxy-3-phenylpentanamide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxy-3-phenylpentanamide GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxy-3-phenylpentanamide GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	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 - 3-Hydroxy-3-phenylpentanamide 10V, Positive-QTOF	splash10-0037-0900000000-23cca342edbf8c3db698	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-3-phenylpentanamide 20V, Positive-QTOF	splash10-0560-1900000000-830643f32dd924ecb346	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-3-phenylpentanamide 40V, Positive-QTOF	splash10-004i-9600000000-b381fd8408d7bf0914f1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-3-phenylpentanamide 10V, Negative-QTOF	splash10-0006-1900000000-d957f5fc4be2ca7bd039	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-3-phenylpentanamide 20V, Negative-QTOF	splash10-0006-9100000000-945eca0d56f91fd86347	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-3-phenylpentanamide 40V, Negative-QTOF	splash10-0006-9100000000-5f33c1f56d7dc1866cfc	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

58346

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

64814

PDB ID

Not Available

ChEBI ID

Not Available

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 3-Hydroxy-3-phenylpentanamide (HMDB0245886)

MOL for HMDB0245886 (3-Hydroxy-3-phenylpentanamide)

3D MOL for HMDB0245886 (3-Hydroxy-3-phenylpentanamide)

3D SDF for HMDB0245886 (3-Hydroxy-3-phenylpentanamide)

3D-SDF for HMDB0245886 (3-Hydroxy-3-phenylpentanamide)

PDB for HMDB0245886 (3-Hydroxy-3-phenylpentanamide)

3D PDB for HMDB0245886 (3-Hydroxy-3-phenylpentanamide)

SMILES for HMDB0245886 (3-Hydroxy-3-phenylpentanamide)

INCHI for HMDB0245886 (3-Hydroxy-3-phenylpentanamide)

Structure for HMDB0245886 (3-Hydroxy-3-phenylpentanamide)

3D Structure for HMDB0245886 (3-Hydroxy-3-phenylpentanamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra