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Showing metabocard for 4-Hydroxy-4-(3-pyridyl)-butanoic acid (HMDB0001119)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2023-02-21 17:15:27 UTC
HMDB IDHMDB0001119
Secondary Accession Numbers
  • HMDB01119
Metabolite Identification
Common Name4-Hydroxy-4-(3-pyridyl)-butanoic acid
Description4-Hydroxy-4-(3-pyridyl)-butanoic acid, also known as 4-HOPC4a, belongs to the class of organic compounds known as pyridines and derivatives. Pyridines and derivatives are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms. 4-Hydroxy-4-(3-pyridyl)-butanoic acid has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make 4-hydroxy-4-(3-pyridyl)-butanoic acid a potential biomarker for the consumption of these foods. 4-Hydroxy-4-(3-pyridyl)-butanoic acid is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review very few articles have been published on 4-Hydroxy-4-(3-pyridyl)-butanoic acid.
Structure
Data?1676999727
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0001119 (4-Hydroxy-4-(3-pyridyl)-butanoic acid)


  Mrv0541 02231218562D          

 13 13  0  0  0  0            999 V2000
    2.4488   -6.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1632   -6.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7343   -6.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7343   -7.2905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4488   -7.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1632   -7.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4488   -5.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1632   -4.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1632   -3.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8777   -3.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7343   -4.8155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8777   -2.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5922   -3.9905    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  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  2  1  0  0  0  0
  7  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
 12 10  1  0  0  0  0
 13 10  2  0  0  0  0
M  END
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3D MOL for HMDB0001119 (4-Hydroxy-4-(3-pyridyl)-butanoic acid)

HMDB0001119
     RDKit          3D
4-Hydroxy-4-(3-pyridyl)-butanoic acid
 24 24  0  0  0  0  0  0  0  0999 V2000
    3.3780   -0.0673   -1.8391 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5390   -0.0401   -0.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8391   -0.0553   -0.1146 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4147    0.0069    0.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0729    0.0176   -0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0096    0.0657    0.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1818   -1.0946    1.5220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3579    0.0425    0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7353    0.3135   -1.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0698    0.2583   -1.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0594   -0.0657   -0.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6660   -0.3279    0.7334 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3763   -0.2807    1.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3496    0.7601    0.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5195    0.9479    0.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222   -0.8748    1.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0694    0.8769   -1.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9851   -0.8946   -0.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1452    0.9123    1.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0724   -0.9285    2.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9565    0.5657   -1.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3636    0.4742   -2.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1092   -0.1034   -0.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1597   -0.5087    2.1508 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
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
 13 24  1  0
M  END
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3D SDF for HMDB0001119 (4-Hydroxy-4-(3-pyridyl)-butanoic acid)


  Mrv0541 02231218562D          

 13 13  0  0  0  0            999 V2000
    2.4488   -6.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1632   -6.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7343   -6.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7343   -7.2905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4488   -7.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1632   -7.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4488   -5.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1632   -4.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1632   -3.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8777   -3.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7343   -4.8155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8777   -2.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5922   -3.9905    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  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  2  1  0  0  0  0
  7  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
 12 10  1  0  0  0  0
 13 10  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001119

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(CCC(O)=O)C1=CC=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H11NO3/c11-8(3-4-9(12)13)7-2-1-5-10-6-7/h1-2,5-6,8,11H,3-4H2,(H,12,13)

> <INCHI_KEY>
STZOZPPVGWNSMC-UHFFFAOYSA-N

> <FORMULA>
C9H11NO3

> <MOLECULAR_WEIGHT>
181.1885

> <EXACT_MASS>
181.073893223

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
18.128114422753406

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxy-4-(pyridin-3-yl)butanoic acid

> <ALOGPS_LOGP>
0.16

> <JCHEM_LOGP>
-0.8030824915921306

> <ALOGPS_LOGS>
-1.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.239066875021791

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8372639742358543

> <JCHEM_PKA_STRONGEST_BASIC>
4.768085114205285

> <JCHEM_POLAR_SURFACE_AREA>
70.42000000000002

> <JCHEM_REFRACTIVITY>
45.9262

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-4-(pyridin-3-yl)butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0001119 (4-Hydroxy-4-(3-pyridyl)-butanoic acid)

HMDB0001119
     RDKit          3D
4-Hydroxy-4-(3-pyridyl)-butanoic acid
 24 24  0  0  0  0  0  0  0  0999 V2000
    3.3780   -0.0673   -1.8391 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5390   -0.0401   -0.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8391   -0.0553   -0.1146 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4147    0.0069    0.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0729    0.0176   -0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0096    0.0657    0.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1818   -1.0946    1.5220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3579    0.0425    0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7353    0.3135   -1.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0698    0.2583   -1.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0594   -0.0657   -0.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6660   -0.3279    0.7334 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3763   -0.2807    1.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3496    0.7601    0.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5195    0.9479    0.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222   -0.8748    1.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0694    0.8769   -1.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9851   -0.8946   -0.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1452    0.9123    1.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0724   -0.9285    2.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9565    0.5657   -1.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3636    0.4742   -2.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1092   -0.1034   -0.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1597   -0.5087    2.1508 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
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
 13 24  1  0
M  END
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PDB for HMDB0001119 (4-Hydroxy-4-(3-pyridyl)-butanoic acid)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0       4.571 -11.299   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.905 -12.069   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.237 -12.069   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       3.237 -13.609   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       4.571 -14.379   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.905 -13.609   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.571  -9.759   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.905  -8.989   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.905  -7.449   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.238  -6.679   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.237  -8.989   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       7.238  -5.139   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       8.572  -7.449   0.000  0.00  0.00           O+0
CONECT    1    2    3    7                                                  
CONECT    2    1    6                                                       
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    2                                                       
CONECT    7    1    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   12   13                                                  
CONECT   11    7                                                            
CONECT   12   10                                                            
CONECT   13   10                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0001119 (4-Hydroxy-4-(3-pyridyl)-butanoic acid)

COMPND    HMDB0001119
HETATM    1  O1  UNL     1       3.378  -0.067  -1.839  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.539  -0.040  -0.592  1.00  0.00           C  
HETATM    3  O2  UNL     1       4.839  -0.055  -0.115  1.00  0.00           O  
HETATM    4  C2  UNL     1       2.415   0.007   0.375  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.073   0.018  -0.329  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.010   0.066   0.731  1.00  0.00           C  
HETATM    7  O3  UNL     1       0.182  -1.095   1.522  1.00  0.00           O  
HETATM    8  C5  UNL     1      -1.358   0.042   0.221  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.735   0.313  -1.070  1.00  0.00           C  
HETATM   10  C7  UNL     1      -3.070   0.258  -1.433  1.00  0.00           C  
HETATM   11  C8  UNL     1      -4.059  -0.066  -0.528  1.00  0.00           C  
HETATM   12  N1  UNL     1      -3.666  -0.328   0.733  1.00  0.00           N  
HETATM   13  C9  UNL     1      -2.376  -0.281   1.110  1.00  0.00           C  
HETATM   14  H1  UNL     1       5.350   0.760   0.184  1.00  0.00           H  
HETATM   15  H2  UNL     1       2.520   0.948   0.952  1.00  0.00           H  
HETATM   16  H3  UNL     1       2.422  -0.875   1.062  1.00  0.00           H  
HETATM   17  H4  UNL     1       1.069   0.877  -1.006  1.00  0.00           H  
HETATM   18  H5  UNL     1       0.985  -0.895  -0.954  1.00  0.00           H  
HETATM   19  H6  UNL     1       0.145   0.912   1.433  1.00  0.00           H  
HETATM   20  H7  UNL     1      -0.072  -0.929   2.457  1.00  0.00           H  
HETATM   21  H8  UNL     1      -0.957   0.566  -1.770  1.00  0.00           H  
HETATM   22  H9  UNL     1      -3.364   0.474  -2.458  1.00  0.00           H  
HETATM   23  H10 UNL     1      -5.109  -0.103  -0.837  1.00  0.00           H  
HETATM   24  H11 UNL     1      -2.160  -0.509   2.151  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   14
CONECT    4    5   15   16
CONECT    5    6   17   18
CONECT    6    7    8   19
CONECT    7   20
CONECT    8    9    9   13
CONECT    9   10   21
CONECT   10   11   11   22
CONECT   11   12   23
CONECT   12   13   13
CONECT   13   24
END
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SMILES for HMDB0001119 (4-Hydroxy-4-(3-pyridyl)-butanoic acid)

OC(CCC(O)=O)C1=CC=CN=C1
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INCHI for HMDB0001119 (4-Hydroxy-4-(3-pyridyl)-butanoic acid)

InChI=1S/C9H11NO3/c11-8(3-4-9(12)13)7-2-1-5-10-6-7/h1-2,5-6,8,11H,3-4H2,(H,12,13)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4-Hydroxy-4-(3-pyridyl)-butanoateGenerator
4-HOPC4aMeSH
4-Hydroxy-4-(3-pyridyl)butanoic acidMeSH
4-Hydroxy-4-(3-pyridyl)butyric acidMeSH
4-(3-Pyridyl)-4-hydroxybutyrateHMDB
4-(3-Pyridyl)-4-hydroxybutyric acidHMDB
gamma-(3-Pyridyl)-gamma-hydroxybutyrateHMDB
gamma-(3-Pyridyl)-gamma-hydroxybutyric acidHMDB
g-Hydroxy-3-pyridinebutanoateGenerator, HMDB
g-Hydroxy-3-pyridinebutanoic acidGenerator, HMDB
gamma-Hydroxy-3-pyridinebutanoic acidGenerator, HMDB
Γ-hydroxy-3-pyridinebutanoateGenerator, HMDB
Γ-hydroxy-3-pyridinebutanoic acidGenerator, HMDB
Chemical FormulaC9H11NO3
Average Molecular Weight181.1885
Monoisotopic Molecular Weight181.073893223
IUPAC Name4-hydroxy-4-(pyridin-3-yl)butanoic acid
Traditional Name4-hydroxy-4-(pyridin-3-yl)butanoic acid
CAS Registry Number15569-97-8
SMILES
OC(CCC(O)=O)C1=CC=CN=C1
InChI Identifier
InChI=1S/C9H11NO3/c11-8(3-4-9(12)13)7-2-1-5-10-6-7/h1-2,5-6,8,11H,3-4H2,(H,12,13)
InChI KeySTZOZPPVGWNSMC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyridines and derivatives. Pyridines and derivatives are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassNot Available
Direct ParentPyridines and derivatives
Alternative Parents
Substituents
  • Pyridine
  • Heteroaromatic compound
  • Secondary alcohol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Azacycle
  • Aromatic alcohol
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Alcohol
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
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
Water Solubility13.6 g/LALOGPS
logP0.16ALOGPS
logP-0.8ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)3.84ChemAxon
pKa (Strongest Basic)4.77ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area70.42 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity45.93 m³·mol⁻¹ChemAxon
Polarizability18.13 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+141.31331661259
DarkChem[M-H]-134.81531661259
AllCCS[M+H]+140.132859911
AllCCS[M-H]-139.0732859911
DeepCCS[M+H]+137.69430932474
DeepCCS[M-H]-134.25330932474
DeepCCS[M-2H]-171.43330932474
DeepCCS[M+Na]+146.97230932474
AllCCS[M+H]+140.132859911
AllCCS[M+H-H2O]+135.932859911
AllCCS[M+NH4]+144.132859911
AllCCS[M+Na]+145.232859911
AllCCS[M-H]-139.132859911
AllCCS[M+Na-2H]-139.932859911
AllCCS[M+HCOO]-140.932859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.2.45 minutes32390414
Predicted by Siyang on May 30, 20228.6936 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.66 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid102.3 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid786.6 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid250.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid82.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid157.1 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid41.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid234.7 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid263.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)116.7 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid569.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid39.9 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid824.4 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid153.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid172.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate479.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA304.3 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water229.0 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-Hydroxy-4-(3-pyridyl)-butanoic acidOC(CCC(O)=O)C1=CC=CN=C12742.9Standard polar33892256
4-Hydroxy-4-(3-pyridyl)-butanoic acidOC(CCC(O)=O)C1=CC=CN=C11578.0Standard non polar33892256
4-Hydroxy-4-(3-pyridyl)-butanoic acidOC(CCC(O)=O)C1=CC=CN=C11791.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-Hydroxy-4-(3-pyridyl)-butanoic acid,1TMS,isomer #1C[Si](C)(C)OC(CCC(=O)O)C1=CC=CN=C11778.1Semi standard non polar33892256
4-Hydroxy-4-(3-pyridyl)-butanoic acid,1TMS,isomer #2C[Si](C)(C)OC(=O)CCC(O)C1=CC=CN=C11734.4Semi standard non polar33892256
4-Hydroxy-4-(3-pyridyl)-butanoic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)CCC(O[Si](C)(C)C)C1=CC=CN=C11718.5Semi standard non polar33892256
4-Hydroxy-4-(3-pyridyl)-butanoic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(CCC(=O)O)C1=CC=CN=C12008.4Semi standard non polar33892256
4-Hydroxy-4-(3-pyridyl)-butanoic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CCC(O)C1=CC=CN=C11965.9Semi standard non polar33892256
4-Hydroxy-4-(3-pyridyl)-butanoic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCC(O[Si](C)(C)C(C)(C)C)C1=CC=CN=C12182.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxy-4-(3-pyridyl)-butanoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-8900000000-922b4a2d74bb5853c4cc2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxy-4-(3-pyridyl)-butanoic acid GC-MS (2 TMS) - 70eV, Positivesplash10-001i-5941000000-604bb95093f6596077632017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxy-4-(3-pyridyl)-butanoic 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 - 4-Hydroxy-4-(3-pyridyl)-butanoic acid 10V, Positive-QTOFsplash10-03di-0900000000-884b2c77d4eb482a5e9f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-4-(3-pyridyl)-butanoic acid 20V, Positive-QTOFsplash10-0911-2900000000-477fb85120d3bd9fa9f82017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-4-(3-pyridyl)-butanoic acid 40V, Positive-QTOFsplash10-066r-9800000000-1fd6a4cb1c9620d87ee72017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-4-(3-pyridyl)-butanoic acid 10V, Negative-QTOFsplash10-001i-0900000000-3118f3289464289a1b482017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-4-(3-pyridyl)-butanoic acid 20V, Negative-QTOFsplash10-03e9-2900000000-c3a45a041242032b8cfa2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-4-(3-pyridyl)-butanoic acid 40V, Negative-QTOFsplash10-0a6u-9100000000-a3ce1ca9685db37610292017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-4-(3-pyridyl)-butanoic acid 10V, Negative-QTOFsplash10-01u0-6900000000-cba62702a4400f3a45e72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-4-(3-pyridyl)-butanoic acid 20V, Negative-QTOFsplash10-0a6u-9000000000-9ff471f02ef00a89ce112021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-4-(3-pyridyl)-butanoic acid 40V, Negative-QTOFsplash10-0006-9000000000-4117ca3b0451507972bf2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-4-(3-pyridyl)-butanoic acid 10V, Positive-QTOFsplash10-01q9-0900000000-7bf49b0b3a84b69c3bc02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-4-(3-pyridyl)-butanoic acid 20V, Positive-QTOFsplash10-008j-3900000000-5d9edf48cb5667a378ee2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-4-(3-pyridyl)-butanoic acid 40V, Positive-QTOFsplash10-00lu-9400000000-a03fd1b882cfbaead5182021-09-22Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX 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 IDFDB022433
KNApSAcK IDNot Available
Chemspider ID425
KEGG Compound IDC19579
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID6015
PubChem Compound438
PDB IDNot Available
ChEBI ID82573
Food Biomarker OntologyNot Available
VMH IDM01929
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Bardodej Z: Metabolic studies and the evaluation of genetic risk from the viewpoint of industrial toxicology. Mutat Res. 1976 Nov 1;41(1 spel. no):7-14. [PubMed:796709 ]