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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:58:40 UTC

Update Date

2021-09-26 23:03:42 UTC

HMDB ID

HMDB0251608

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cedpht

Description

Cedpht, also known as DPH propionate, belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid. Based on a literature review very few articles have been published on Cedpht. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cedpht is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cedpht 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

HMDB0251608
     RDKit          3D
Cedpht
 43 44  0  0  0  0  0  0  0  0999 V2000
    7.5970   -0.4641   -3.0155 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8647    0.4607   -2.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7903    1.5888   -3.5441 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0213    0.5071   -1.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0113   -0.6254   -1.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9853   -0.6557   -0.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8595    0.1269   -0.9071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7920    0.1011    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8426   -0.6842    1.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6259   -0.8349    1.9553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5119   -0.5141    1.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7992   -0.5185    1.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9783   -0.5224    2.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2880   -0.5733    2.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3531   -0.1959    1.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3983    0.3427    0.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4235    1.1566    0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4936    1.6591   -1.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5611    1.3580   -2.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5691    0.5321   -1.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4437    0.0812   -0.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9705   -1.4225    1.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0540   -1.4327    0.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579    2.3237   -3.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4936    1.4793   -1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6842    0.2961   -0.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5363   -0.4598   -2.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5878   -1.5961   -1.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7896    0.7479   -1.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9466    0.7416   -0.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6416   -1.1650    2.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2787   -0.3078    0.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2476   -0.2180    0.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4949   -1.3202    3.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5250   -0.9243    3.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3353   -0.2611    2.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5855    1.4721    0.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6736    2.3107   -1.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6195    1.7745   -3.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3925    0.3086   -2.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2154   -0.5705    0.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0150   -2.0405    2.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9211   -2.0621    0.6858 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
  9 22  1  0
 22 23  2  0
 23  6  1  0
 21 16  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  7 29  1  0
  8 30  1  0
 10 31  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
M  END

  Mrv1652309112110582D          

 23 24  0  0  0  0            999 V2000
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    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
    1.4289   -2.4750    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
    0.7145   -1.2375    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    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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  7  4  1  4  0  0  0
  7  8  2  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 11 10  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251608

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CCC1=CC=C(C=CC=CC=CC2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O2/c22-21(23)17-16-20-14-12-19(13-15-20)11-5-2-1-4-8-18-9-6-3-7-10-18/h1-15H,16-17H2,(H,22,23)

> <INCHI_KEY>
SINKVNIAFSCCOS-UHFFFAOYSA-N

> <FORMULA>
C21H20O2

> <MOLECULAR_WEIGHT>
304.389

> <EXACT_MASS>
304.146329884

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
36.56143154463238

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[4-(6-phenylhexa-1,3,5-trien-1-yl)phenyl]propanoic acid

> <ALOGPS_LOGP>
5.46

> <JCHEM_LOGP>
5.449835152333334

> <ALOGPS_LOGS>
-6.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.580555556812788

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
98.0586

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.67e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[4-(6-phenylhexa-1,3,5-trien-1-yl)phenyl]propanoic acid

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0251608
     RDKit          3D
Cedpht
 43 44  0  0  0  0  0  0  0  0999 V2000
    7.5970   -0.4641   -3.0155 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8647    0.4607   -2.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7903    1.5888   -3.5441 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0213    0.5071   -1.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0113   -0.6254   -1.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9853   -0.6557   -0.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8595    0.1269   -0.9071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7920    0.1011    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8426   -0.6842    1.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6259   -0.8349    1.9553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5119   -0.5141    1.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7992   -0.5185    1.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9783   -0.5224    2.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2880   -0.5733    2.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3531   -0.1959    1.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3983    0.3427    0.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4235    1.1566    0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4936    1.6591   -1.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5611    1.3580   -2.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5691    0.5321   -1.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4437    0.0812   -0.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9705   -1.4225    1.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0540   -1.4327    0.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579    2.3237   -3.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4936    1.4793   -1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6842    0.2961   -0.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5363   -0.4598   -2.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5878   -1.5961   -1.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7896    0.7479   -1.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9466    0.7416   -0.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6416   -1.1650    2.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2787   -0.3078    0.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2476   -0.2180    0.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4949   -1.3202    3.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5250   -0.9243    3.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3353   -0.2611    2.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5855    1.4721    0.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6736    2.3107   -1.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6195    1.7745   -3.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3925    0.3086   -2.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2154   -0.5705    0.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0150   -2.0405    2.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9211   -2.0621    0.6858 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
  9 22  1  0
 22 23  2  0
 23  6  1  0
 21 16  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  7 29  1  0
  8 30  1  0
 10 31  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  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       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
CONECT   19   16   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

COMPND    HMDB0251608
HETATM    1  O1  UNL     1       7.597  -0.464  -3.015  1.00  0.00           O  
HETATM    2  C1  UNL     1       6.865   0.461  -2.703  1.00  0.00           C  
HETATM    3  O2  UNL     1       6.790   1.589  -3.544  1.00  0.00           O  
HETATM    4  C2  UNL     1       6.021   0.507  -1.495  1.00  0.00           C  
HETATM    5  C3  UNL     1       5.011  -0.625  -1.678  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.985  -0.656  -0.643  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.859   0.127  -0.907  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.792   0.101   0.010  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.843  -0.684   1.142  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.626  -0.835   1.955  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.512  -0.514   1.317  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.799  -0.518   1.708  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.978  -0.522   2.065  1.00  0.00           C  
HETATM   14  C12 UNL     1      -4.288  -0.573   2.590  1.00  0.00           C  
HETATM   15  C13 UNL     1      -5.353  -0.196   1.919  1.00  0.00           C  
HETATM   16  C14 UNL     1      -5.398   0.343   0.589  1.00  0.00           C  
HETATM   17  C15 UNL     1      -4.423   1.157   0.060  1.00  0.00           C  
HETATM   18  C16 UNL     1      -4.494   1.659  -1.234  1.00  0.00           C  
HETATM   19  C17 UNL     1      -5.561   1.358  -2.048  1.00  0.00           C  
HETATM   20  C18 UNL     1      -6.569   0.532  -1.543  1.00  0.00           C  
HETATM   21  C19 UNL     1      -6.444   0.081  -0.294  1.00  0.00           C  
HETATM   22  C20 UNL     1       2.971  -1.422   1.334  1.00  0.00           C  
HETATM   23  C21 UNL     1       4.054  -1.433   0.473  1.00  0.00           C  
HETATM   24  H1  UNL     1       6.158   2.324  -3.266  1.00  0.00           H  
HETATM   25  H2  UNL     1       5.494   1.479  -1.370  1.00  0.00           H  
HETATM   26  H3  UNL     1       6.684   0.296  -0.634  1.00  0.00           H  
HETATM   27  H4  UNL     1       4.536  -0.460  -2.692  1.00  0.00           H  
HETATM   28  H5  UNL     1       5.588  -1.596  -1.787  1.00  0.00           H  
HETATM   29  H6  UNL     1       2.790   0.748  -1.767  1.00  0.00           H  
HETATM   30  H7  UNL     1       0.947   0.742  -0.173  1.00  0.00           H  
HETATM   31  H8  UNL     1       0.642  -1.165   2.944  1.00  0.00           H  
HETATM   32  H9  UNL     1      -0.279  -0.308   0.211  1.00  0.00           H  
HETATM   33  H10 UNL     1      -2.248  -0.218   0.390  1.00  0.00           H  
HETATM   34  H11 UNL     1      -2.495  -1.320   3.179  1.00  0.00           H  
HETATM   35  H12 UNL     1      -4.525  -0.924   3.652  1.00  0.00           H  
HETATM   36  H13 UNL     1      -6.335  -0.261   2.410  1.00  0.00           H  
HETATM   37  H14 UNL     1      -3.586   1.472   0.696  1.00  0.00           H  
HETATM   38  H15 UNL     1      -3.674   2.311  -1.579  1.00  0.00           H  
HETATM   39  H16 UNL     1      -5.619   1.775  -3.067  1.00  0.00           H  
HETATM   40  H17 UNL     1      -7.393   0.309  -2.196  1.00  0.00           H  
HETATM   41  H18 UNL     1      -7.215  -0.570   0.143  1.00  0.00           H  
HETATM   42  H19 UNL     1       3.015  -2.041   2.230  1.00  0.00           H  
HETATM   43  H20 UNL     1       4.921  -2.062   0.686  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   24
CONECT    4    5   25   26
CONECT    5    6   27   28
CONECT    6    7    7   23
CONECT    7    8   29
CONECT    8    9    9   30
CONECT    9   10   22
CONECT   10   11   11   31
CONECT   11   12   32
CONECT   12   13   13   33
CONECT   13   14   34
CONECT   14   15   15   35
CONECT   15   16   36
CONECT   16   17   17   21
CONECT   17   18   37
CONECT   18   19   19   38
CONECT   19   20   39
CONECT   20   21   21   40
CONECT   21   41
CONECT   22   23   23   42
CONECT   23   43
END

HMDB0251608
     RDKit          3D
Cedpht
 43 44  0  0  0  0  0  0  0  0999 V2000
    7.5970   -0.4641   -3.0155 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8647    0.4607   -2.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7903    1.5888   -3.5441 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0213    0.5071   -1.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0113   -0.6254   -1.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9853   -0.6557   -0.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8595    0.1269   -0.9071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7920    0.1011    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8426   -0.6842    1.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6259   -0.8349    1.9553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5119   -0.5141    1.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7992   -0.5185    1.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9783   -0.5224    2.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2880   -0.5733    2.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3531   -0.1959    1.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3983    0.3427    0.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4235    1.1566    0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4936    1.6591   -1.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5611    1.3580   -2.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5691    0.5321   -1.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4437    0.0812   -0.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9705   -1.4225    1.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0540   -1.4327    0.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579    2.3237   -3.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4936    1.4793   -1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6842    0.2961   -0.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5363   -0.4598   -2.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5878   -1.5961   -1.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7896    0.7479   -1.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9466    0.7416   -0.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6416   -1.1650    2.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2787   -0.3078    0.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2476   -0.2180    0.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4949   -1.3202    3.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5250   -0.9243    3.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3353   -0.2611    2.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5855    1.4721    0.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6736    2.3107   -1.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6195    1.7745   -3.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3925    0.3086   -2.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2154   -0.5705    0.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0150   -2.0405    2.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9211   -2.0621    0.6858 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
  9 22  1  0
 22 23  2  0
 23  6  1  0
 21 16  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  7 29  1  0
  8 30  1  0
 10 31  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
DPH Propionate	HMDB

Chemical Formula

C₂₁H₂₀O₂

Average Molecular Weight

304.389

Monoisotopic Molecular Weight

304.146329884

IUPAC Name

3-[4-(6-phenylhexa-1,3,5-trien-1-yl)phenyl]propanoic acid

Traditional Name

3-[4-(6-phenylhexa-1,3,5-trien-1-yl)phenyl]propanoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CCC1=CC=C(C=CC=CC=CC2=CC=CC=C2)C=C1

InChI Identifier

InChI=1S/C21H20O2/c22-21(23)17-16-20-14-12-19(13-15-20)11-5-2-1-4-8-18-9-6-3-7-10-18/h1-15H,16-17H2,(H,22,23)

InChI Key

SINKVNIAFSCCOS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Phenylpropanoic acids

Sub Class

Not Available

Direct Parent

Phenylpropanoic acids

Alternative Parents

Substituents

3-phenylpropanoic-acid
Styrene
Benzenoid
Monocyclic benzene moiety
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen 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)

Source

Exogenous

Exogenous (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	5.46	ALOGPS
logP	5.45	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	4.58	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	98.06 m³·mol⁻¹	ChemAxon
Polarizability	36.56 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	171.037	30932474
DeepCCS	[M-H]-	168.679	30932474
DeepCCS	[M-2H]-	201.565	30932474
DeepCCS	[M+Na]+	177.13	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cedpht	OC(=O)CCC1=CC=C(C=CC=CC=CC2=CC=CC=C2)C=C1	4901.9	Standard polar	33892256
Cedpht	OC(=O)CCC1=CC=C(C=CC=CC=CC2=CC=CC=C2)C=C1	2585.7	Standard non polar	33892256
Cedpht	OC(=O)CCC1=CC=C(C=CC=CC=CC2=CC=CC=C2)C=C1	3036.4	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 - Cedpht GC-MS (Non-derivatized) - 70eV, Positive	splash10-052g-2290000000-6e03c67f886a2c510d99	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cedpht GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cedpht GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cedpht GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	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 - Cedpht 10V, Positive-QTOF	splash10-000i-0091000000-51adc35972040b0b9462	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cedpht 20V, Positive-QTOF	splash10-0a4i-0291000000-705a90c5d6f3619c9825	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cedpht 40V, Positive-QTOF	splash10-004l-0970000000-c2bac895e496d9ea4243	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cedpht 10V, Negative-QTOF	splash10-0udi-0019000000-2838ce517973e7ec982b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cedpht 20V, Negative-QTOF	splash10-0a4i-8093000000-3553ce046bf8abe8770d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cedpht 40V, Negative-QTOF	splash10-0a5c-4970000000-c1cbcf450a3baf2fd06f	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

114006

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

128642

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 Cedpht (HMDB0251608)

MOL for HMDB0251608 (Cedpht)

3D MOL for HMDB0251608 (Cedpht)

3D SDF for HMDB0251608 (Cedpht)

3D-SDF for HMDB0251608 (Cedpht)

PDB for HMDB0251608 (Cedpht)

3D PDB for HMDB0251608 (Cedpht)

SMILES for HMDB0251608 (Cedpht)

INCHI for HMDB0251608 (Cedpht)

Structure for HMDB0251608 (Cedpht)

3D Structure for HMDB0251608 (Cedpht)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra