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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:48:16 UTC

Update Date

2021-09-26 23:00:03 UTC

HMDB ID

HMDB0249299

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(2Z)-2-(3-Phenylpropoxyimino)butanoic acid

Description

2-[(3-phenylpropoxy)imino]butanoic acid belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Based on a literature review very few articles have been published on 2-[(3-phenylpropoxy)imino]butanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2z)-2-(3-phenylpropoxyimino)butanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2Z)-2-(3-Phenylpropoxyimino)butanoic acid 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

HMDB0249300
     RDKit          3D
2-((3-Phenylpropoxy)imino)butanoic acid
 34 34  0  0  0  0  0  0  0  0999 V2000
    4.4442    1.1116   -1.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4255   -0.2213   -0.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5060    0.0620    0.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3203   -0.0413    0.3979 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3600   -0.3552   -0.4230 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4263   -1.4128   -0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8588   -0.6959   -0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0680   -1.4180    0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2661   -0.4774   -0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5093   -1.0019   -0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6547   -0.2780   -0.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5363    1.1057   -0.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2906    1.6501   -0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1182    0.8590   -0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0898    0.8446    1.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2929    1.3122    2.4071 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3965    1.0026    1.7019 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8818    1.8976   -0.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9453    1.0206   -2.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4578    1.4350   -1.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4108   -0.4575   -0.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0101   -1.0269   -1.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5332   -2.1559   -0.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5302   -1.7987    0.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8786   -0.2180   -1.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7474    0.2335    0.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0006   -1.9453    1.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1955   -2.2342   -0.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5607   -2.1192   -0.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6265   -0.6951   -0.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4662    1.7136   -0.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1503    2.7723   -0.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1261    1.3317   -0.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0231    0.2002    1.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  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
  3 15  1  0
 15 16  2  0
 15 17  1  0
 14  9  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 13 32  1  0
 14 33  1  0
 17 34  1  0
M  END


  Mrv1652309112105482D          

 17 17  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    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
    0.0000   -2.4750    0.0000 N   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
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    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   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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  2  0  0  0  0
  4  5  1  4  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249299

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(=NOCCCC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H17NO3/c1-2-12(13(15)16)14-17-10-6-9-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3,(H,15,16)

> <INCHI_KEY>
TVHDNHNLJMQXMI-UHFFFAOYSA-N

> <FORMULA>
C13H17NO3

> <MOLECULAR_WEIGHT>
235.283

> <EXACT_MASS>
235.120843411

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
25.960860634833466

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(3-phenylpropoxy)imino]butanoic acid

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
3.611553296333333

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9692602342963395

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0770564794763513

> <JCHEM_POLAR_SURFACE_AREA>
58.89

> <JCHEM_REFRACTIVITY>
64.88920000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(3-phenylpropoxy)imino]butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249300
     RDKit          3D
2-((3-Phenylpropoxy)imino)butanoic acid
 34 34  0  0  0  0  0  0  0  0999 V2000
    4.4442    1.1116   -1.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4255   -0.2213   -0.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5060    0.0620    0.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3203   -0.0413    0.3979 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3600   -0.3552   -0.4230 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4263   -1.4128   -0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8588   -0.6959   -0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0680   -1.4180    0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2661   -0.4774   -0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5093   -1.0019   -0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6547   -0.2780   -0.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5363    1.1057   -0.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2906    1.6501   -0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1182    0.8590   -0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0898    0.8446    1.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2929    1.3122    2.4071 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3965    1.0026    1.7019 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8818    1.8976   -0.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9453    1.0206   -2.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4578    1.4350   -1.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4108   -0.4575   -0.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0101   -1.0269   -1.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5332   -2.1559   -0.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5302   -1.7987    0.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8786   -0.2180   -1.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7474    0.2335    0.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0006   -1.9453    1.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1955   -2.2342   -0.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5607   -2.1192   -0.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6265   -0.6951   -0.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4662    1.7136   -0.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1503    2.7723   -0.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1261    1.3317   -0.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0231    0.2002    1.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  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
  3 15  1  0
 15 16  2  0
 15 17  1  0
 14  9  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 13 32  1  0
 14 33  1  0
 17 34  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      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       0.000  -4.620   0.000  0.00  0.00           N+0
HETATM    5  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   15                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15    3   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

COMPND    HMDB0249299
HETATM    1  C1  UNL     1      -5.555   0.483   1.796  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.902  -0.192   0.617  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.427   0.084   0.619  1.00  0.00           C  
HETATM    4  N1  UNL     1      -2.596  -0.877   0.690  1.00  0.00           N  
HETATM    5  O1  UNL     1      -1.248  -0.618   0.691  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.521  -0.933  -0.481  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.938  -0.544  -0.201  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.713  -0.883  -1.454  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.150  -0.556  -1.323  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.547   0.709  -1.704  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.865   1.100  -1.616  1.00  0.00           C  
HETATM   12  C10 UNL     1       5.766   0.172  -1.130  1.00  0.00           C  
HETATM   13  C11 UNL     1       5.397  -1.094  -0.744  1.00  0.00           C  
HETATM   14  C12 UNL     1       4.073  -1.435  -0.851  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.953   1.454   0.540  1.00  0.00           C  
HETATM   16  O2  UNL     1      -1.717   1.661   0.542  1.00  0.00           O  
HETATM   17  O3  UNL     1      -3.796   2.553   0.461  1.00  0.00           O  
HETATM   18  H1  UNL     1      -5.929  -0.271   2.512  1.00  0.00           H  
HETATM   19  H2  UNL     1      -4.802   1.127   2.281  1.00  0.00           H  
HETATM   20  H3  UNL     1      -6.430   1.074   1.438  1.00  0.00           H  
HETATM   21  H4  UNL     1      -5.360   0.112  -0.346  1.00  0.00           H  
HETATM   22  H5  UNL     1      -5.056  -1.275   0.708  1.00  0.00           H  
HETATM   23  H6  UNL     1      -0.601  -1.975  -0.791  1.00  0.00           H  
HETATM   24  H7  UNL     1      -0.908  -0.238  -1.281  1.00  0.00           H  
HETATM   25  H8  UNL     1       1.311  -1.064   0.684  1.00  0.00           H  
HETATM   26  H9  UNL     1       1.021   0.545  -0.027  1.00  0.00           H  
HETATM   27  H10 UNL     1       1.293  -0.318  -2.309  1.00  0.00           H  
HETATM   28  H11 UNL     1       1.636  -1.962  -1.702  1.00  0.00           H  
HETATM   29  H12 UNL     1       2.806   1.427  -2.087  1.00  0.00           H  
HETATM   30  H13 UNL     1       5.183   2.110  -1.920  1.00  0.00           H  
HETATM   31  H14 UNL     1       6.803   0.487  -1.063  1.00  0.00           H  
HETATM   32  H15 UNL     1       6.101  -1.812  -0.367  1.00  0.00           H  
HETATM   33  H16 UNL     1       3.770  -2.425  -0.551  1.00  0.00           H  
HETATM   34  H17 UNL     1      -3.571   3.377   1.003  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3   21   22
CONECT    3    4    4   15
CONECT    4    5
CONECT    5    6
CONECT    6    7   23   24
CONECT    7    8   25   26
CONECT    8    9   27   28
CONECT    9   10   10   14
CONECT   10   11   29
CONECT   11   12   12   30
CONECT   12   13   31
CONECT   13   14   14   32
CONECT   14   33
CONECT   15   16   16   17
CONECT   17   34
END

HMDB0249300
     RDKit          3D
2-((3-Phenylpropoxy)imino)butanoic acid
 34 34  0  0  0  0  0  0  0  0999 V2000
    4.4442    1.1116   -1.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4255   -0.2213   -0.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5060    0.0620    0.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3203   -0.0413    0.3979 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3600   -0.3552   -0.4230 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4263   -1.4128   -0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8588   -0.6959   -0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0680   -1.4180    0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2661   -0.4774   -0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5093   -1.0019   -0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6547   -0.2780   -0.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5363    1.1057   -0.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2906    1.6501   -0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1182    0.8590   -0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0898    0.8446    1.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2929    1.3122    2.4071 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3965    1.0026    1.7019 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8818    1.8976   -0.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9453    1.0206   -2.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4578    1.4350   -1.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4108   -0.4575   -0.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0101   -1.0269   -1.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5332   -2.1559   -0.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5302   -1.7987    0.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8786   -0.2180   -1.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7474    0.2335    0.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0006   -1.9453    1.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1955   -2.2342   -0.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5607   -2.1192   -0.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6265   -0.6951   -0.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4662    1.7136   -0.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1503    2.7723   -0.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1261    1.3317   -0.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0231    0.2002    1.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  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
  3 15  1  0
 15 16  2  0
 15 17  1  0
 14  9  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 13 32  1  0
 14 33  1  0
 17 34  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-[(3-Phenylpropoxy)imino]butanoate	Generator
(2Z)-2-(3-Phenylpropoxyimino)butanoate	Generator

Chemical Formula

C₁₃H₁₇NO₃

Average Molecular Weight

235.283

Monoisotopic Molecular Weight

235.120843411

IUPAC Name

2-[(3-phenylpropoxy)imino]butanoic acid

Traditional Name

2-[(3-phenylpropoxy)imino]butanoic acid

CAS Registry Number

Not Available

SMILES

CCC(=NOCCCC1=CC=CC=C1)C(O)=O

InChI Identifier

InChI=1S/C13H17NO3/c1-2-12(13(15)16)14-17-10-6-9-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3,(H,15,16)

InChI Key

TVHDNHNLJMQXMI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
Oxime ether
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
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	2.69	ALOGPS
logP	3.61	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	3.97	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	58.89 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	64.89 m³·mol⁻¹	ChemAxon
Polarizability	25.96 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]+	150.958	30932474
DeepCCS	[M-H]-	147.351	30932474
DeepCCS	[M-2H]-	184.362	30932474
DeepCCS	[M+Na]+	160.026	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(2Z)-2-(3-Phenylpropoxyimino)butanoic acid,1TMS,isomer #1	CCC(=NOCCCC1=CC=CC=C1)C(=O)O[Si](C)(C)C	1875.9	Semi standard non polar	33892256
(2Z)-2-(3-Phenylpropoxyimino)butanoic acid,1TMS,isomer #1	CCC(=NOCCCC1=CC=CC=C1)C(=O)O[Si](C)(C)C	1828.4	Standard non polar	33892256
(2Z)-2-(3-Phenylpropoxyimino)butanoic acid,1TMS,isomer #1	CCC(=NOCCCC1=CC=CC=C1)C(=O)O[Si](C)(C)C	2453.8	Standard polar	33892256
(2Z)-2-(3-Phenylpropoxyimino)butanoic acid,1TBDMS,isomer #1	CCC(=NOCCCC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C	2094.2	Semi standard non polar	33892256
(2Z)-2-(3-Phenylpropoxyimino)butanoic acid,1TBDMS,isomer #1	CCC(=NOCCCC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C	2028.8	Standard non polar	33892256
(2Z)-2-(3-Phenylpropoxyimino)butanoic acid,1TBDMS,isomer #1	CCC(=NOCCCC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C	2579.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (2Z)-2-(3-Phenylpropoxyimino)butanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9600000000-9812f59cf2d4f7a39dd5	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2Z)-2-(3-Phenylpropoxyimino)butanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2Z)-2-(3-Phenylpropoxyimino)butanoic 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 - (2Z)-2-(3-Phenylpropoxyimino)butanoic acid 10V, Positive-QTOF	splash10-014l-7930000000-aacf39d91cf5e5943c38	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2Z)-2-(3-Phenylpropoxyimino)butanoic acid 20V, Positive-QTOF	splash10-00kf-9600000000-425c5631e08c68e66d8b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2Z)-2-(3-Phenylpropoxyimino)butanoic acid 40V, Positive-QTOF	splash10-0006-9300000000-00f062041684acfce6d6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2Z)-2-(3-Phenylpropoxyimino)butanoic acid 10V, Negative-QTOF	splash10-01c1-9730000000-5fca65f6c2a8642269c5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2Z)-2-(3-Phenylpropoxyimino)butanoic acid 20V, Negative-QTOF	splash10-014i-2900000000-8f2c24c0edeb3267d6b2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2Z)-2-(3-Phenylpropoxyimino)butanoic acid 40V, Negative-QTOF	splash10-00ou-9400000000-9484264a7284d6ece51a	2021-10-12	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

26558947

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3035568

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 (2Z)-2-(3-Phenylpropoxyimino)butanoic acid (HMDB0249299)

MOL for HMDB0249299 ((2Z)-2-(3-Phenylpropoxyimino)butanoic acid)

3D MOL for HMDB0249299 ((2Z)-2-(3-Phenylpropoxyimino)butanoic acid)

3D SDF for HMDB0249299 ((2Z)-2-(3-Phenylpropoxyimino)butanoic acid)

3D-SDF for HMDB0249299 ((2Z)-2-(3-Phenylpropoxyimino)butanoic acid)

PDB for HMDB0249299 ((2Z)-2-(3-Phenylpropoxyimino)butanoic acid)

3D PDB for HMDB0249299 ((2Z)-2-(3-Phenylpropoxyimino)butanoic acid)

SMILES for HMDB0249299 ((2Z)-2-(3-Phenylpropoxyimino)butanoic acid)

INCHI for HMDB0249299 ((2Z)-2-(3-Phenylpropoxyimino)butanoic acid)

Structure for HMDB0249299 ((2Z)-2-(3-Phenylpropoxyimino)butanoic acid)

3D Structure for HMDB0249299 ((2Z)-2-(3-Phenylpropoxyimino)butanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra