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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:00:44 UTC

Update Date

2021-09-26 22:54:44 UTC

HMDB ID

HMDB0245968

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-Phenoxypropylene di(acetate)

Description

1-(acetyloxy)-3-phenoxypropan-2-yl acetate belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. Based on a literature review a significant number of articles have been published on 1-(acetyloxy)-3-phenoxypropan-2-yl acetate. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-phenoxypropylene di(acetate) is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-Phenoxypropylene di(acetate) 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

HMDB0245968
     RDKit          3D
3-Phenoxypropylene di(acetate)
 34 34  0  0  0  0  0  0  0  0999 V2000
   -2.6713    3.2449   -1.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2282    2.5885   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2164    3.2443    1.0639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8273    1.2634    0.0132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4204    0.7081    1.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0170   -0.7408    1.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2335   -0.8041    0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2534    0.0263    0.7789 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4983    0.1405    0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7822   -0.5677   -0.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0242   -0.4777   -1.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9931    0.3339   -1.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7193    1.0472    0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4831    0.9541    0.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0457   -1.5474    0.6301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5864   -2.6083    1.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6754   -3.3991    0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0968   -2.8069    2.4928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7753    3.2974   -1.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2340    2.7744   -2.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3056    4.2937   -1.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2898    0.8278    1.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5927    1.2856    1.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7502   -1.1067    2.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0244   -0.6095   -0.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6520   -1.8507    0.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0354   -1.2064   -1.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2399   -1.0420   -2.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9574    0.4040   -1.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4940    1.6861    0.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2622    1.5099    1.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4026   -2.7537    0.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2541   -3.9642    1.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2633   -4.1445    0.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  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
  6 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 14  9  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 14 31  1  0
 17 32  1  0
 17 33  1  0
 17 34  1  0
M  END


  Mrv1652309112101012D          

 18 18  0  0  0  0            999 V2000
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -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
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    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
    2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 O   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
    2.8579   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  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
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245968

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OCC(COC1=CC=CC=C1)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H16O5/c1-10(14)16-8-13(18-11(2)15)9-17-12-6-4-3-5-7-12/h3-7,13H,8-9H2,1-2H3

> <INCHI_KEY>
MFUHTALWGBAVOL-UHFFFAOYSA-N

> <FORMULA>
C13H16O5

> <MOLECULAR_WEIGHT>
252.266

> <EXACT_MASS>
252.099773615

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
26.063387241421438

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(acetyloxy)-3-phenoxypropan-2-yl acetate

> <ALOGPS_LOGP>
1.78

> <JCHEM_LOGP>
1.3773884169999997

> <ALOGPS_LOGS>
-2.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.847155083307938

> <JCHEM_POLAR_SURFACE_AREA>
61.830000000000005

> <JCHEM_REFRACTIVITY>
63.079000000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(acetyloxy)-3-phenoxypropan-2-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0245968
     RDKit          3D
3-Phenoxypropylene di(acetate)
 34 34  0  0  0  0  0  0  0  0999 V2000
   -2.6713    3.2449   -1.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2282    2.5885   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2164    3.2443    1.0639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8273    1.2634    0.0132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4204    0.7081    1.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0170   -0.7408    1.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2335   -0.8041    0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2534    0.0263    0.7789 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4983    0.1405    0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7822   -0.5677   -0.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0242   -0.4777   -1.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9931    0.3339   -1.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7193    1.0472    0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4831    0.9541    0.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0457   -1.5474    0.6301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5864   -2.6083    1.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6754   -3.3991    0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0968   -2.8069    2.4928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7753    3.2974   -1.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2340    2.7744   -2.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3056    4.2937   -1.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2898    0.8278    1.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5927    1.2856    1.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7502   -1.1067    2.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0244   -0.6095   -0.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6520   -1.8507    0.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0354   -1.2064   -1.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2399   -1.0420   -2.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9574    0.4040   -1.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4940    1.6861    0.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2622    1.5099    1.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4026   -2.7537    0.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2541   -3.9642    1.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2633   -4.1445    0.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  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
  6 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 14  9  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 14 31  1  0
 17 32  1  0
 17 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       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.001  -8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335 -10.780   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.668 -11.550   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       6.668 -13.090   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002 -15.400   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335 -15.400   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.668  -8.470   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.335  -6.160   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   15                                                  
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    6   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

COMPND    HMDB0245968
HETATM    1  C1  UNL     1      -2.671   3.245  -1.293  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.228   2.589  -0.013  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.216   3.244   1.064  1.00  0.00           O  
HETATM    4  O2  UNL     1      -1.827   1.263   0.013  1.00  0.00           O  
HETATM    5  C3  UNL     1      -1.420   0.708   1.262  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.017  -0.741   1.110  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.234  -0.804   0.261  1.00  0.00           C  
HETATM    8  O3  UNL     1       1.253   0.026   0.779  1.00  0.00           O  
HETATM    9  C6  UNL     1       2.498   0.140   0.177  1.00  0.00           C  
HETATM   10  C7  UNL     1       2.782  -0.568  -0.967  1.00  0.00           C  
HETATM   11  C8  UNL     1       4.024  -0.478  -1.600  1.00  0.00           C  
HETATM   12  C9  UNL     1       4.993   0.334  -1.077  1.00  0.00           C  
HETATM   13  C10 UNL     1       4.719   1.047   0.068  1.00  0.00           C  
HETATM   14  C11 UNL     1       3.483   0.954   0.693  1.00  0.00           C  
HETATM   15  O4  UNL     1      -2.046  -1.547   0.630  1.00  0.00           O  
HETATM   16  C12 UNL     1      -2.586  -2.608   1.363  1.00  0.00           C  
HETATM   17  C13 UNL     1      -3.675  -3.399   0.758  1.00  0.00           C  
HETATM   18  O5  UNL     1      -2.097  -2.807   2.493  1.00  0.00           O  
HETATM   19  H1  UNL     1      -3.775   3.297  -1.309  1.00  0.00           H  
HETATM   20  H2  UNL     1      -2.234   2.774  -2.175  1.00  0.00           H  
HETATM   21  H3  UNL     1      -2.306   4.294  -1.233  1.00  0.00           H  
HETATM   22  H4  UNL     1      -2.290   0.828   1.941  1.00  0.00           H  
HETATM   23  H5  UNL     1      -0.593   1.286   1.724  1.00  0.00           H  
HETATM   24  H6  UNL     1      -0.750  -1.107   2.123  1.00  0.00           H  
HETATM   25  H7  UNL     1       0.024  -0.610  -0.811  1.00  0.00           H  
HETATM   26  H8  UNL     1       0.652  -1.851   0.292  1.00  0.00           H  
HETATM   27  H9  UNL     1       2.035  -1.206  -1.388  1.00  0.00           H  
HETATM   28  H10 UNL     1       4.240  -1.042  -2.505  1.00  0.00           H  
HETATM   29  H11 UNL     1       5.957   0.404  -1.568  1.00  0.00           H  
HETATM   30  H12 UNL     1       5.494   1.686   0.472  1.00  0.00           H  
HETATM   31  H13 UNL     1       3.262   1.510   1.590  1.00  0.00           H  
HETATM   32  H14 UNL     1      -4.403  -2.754   0.204  1.00  0.00           H  
HETATM   33  H15 UNL     1      -4.254  -3.964   1.515  1.00  0.00           H  
HETATM   34  H16 UNL     1      -3.263  -4.145   0.038  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   22   23
CONECT    6    7   15   24
CONECT    7    8   25   26
CONECT    8    9
CONECT    9   10   10   14
CONECT   10   11   27
CONECT   11   12   12   28
CONECT   12   13   29
CONECT   13   14   14   30
CONECT   14   31
CONECT   15   16
CONECT   16   17   18   18
CONECT   17   32   33   34
END

HMDB0245968
     RDKit          3D
3-Phenoxypropylene di(acetate)
 34 34  0  0  0  0  0  0  0  0999 V2000
   -2.6713    3.2449   -1.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2282    2.5885   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2164    3.2443    1.0639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8273    1.2634    0.0132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4204    0.7081    1.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0170   -0.7408    1.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2335   -0.8041    0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2534    0.0263    0.7789 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4983    0.1405    0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7822   -0.5677   -0.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0242   -0.4777   -1.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9931    0.3339   -1.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7193    1.0472    0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4831    0.9541    0.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0457   -1.5474    0.6301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5864   -2.6083    1.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6754   -3.3991    0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0968   -2.8069    2.4928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7753    3.2974   -1.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2340    2.7744   -2.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3056    4.2937   -1.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2898    0.8278    1.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5927    1.2856    1.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7502   -1.1067    2.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0244   -0.6095   -0.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6520   -1.8507    0.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0354   -1.2064   -1.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2399   -1.0420   -2.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9574    0.4040   -1.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4940    1.6861    0.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2622    1.5099    1.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4026   -2.7537    0.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2541   -3.9642    1.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2633   -4.1445    0.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  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
  6 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 14  9  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 14 31  1  0
 17 32  1  0
 17 33  1  0
 17 34  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-(Acetyloxy)-3-phenoxypropan-2-yl acetic acid	Generator
3-Phenoxypropylene di(acetic acid)	Generator

Chemical Formula

C₁₃H₁₆O₅

Average Molecular Weight

252.266

Monoisotopic Molecular Weight

252.099773615

IUPAC Name

1-(acetyloxy)-3-phenoxypropan-2-yl acetate

Traditional Name

1-(acetyloxy)-3-phenoxypropan-2-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OCC(COC1=CC=CC=C1)OC(C)=O

InChI Identifier

InChI=1S/C13H16O5/c1-10(14)16-8-13(18-11(2)15)9-17-12-6-4-3-5-7-12/h3-7,13H,8-9H2,1-2H3

InChI Key

MFUHTALWGBAVOL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol ethers

Sub Class

Not Available

Direct Parent

Phenol ethers

Alternative Parents

Substituents

Phenoxy compound
Phenol ether
Alkyl aryl ether
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Carboxylic acid ester
Ether
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)

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	1.78	ALOGPS
logP	1.38	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	61.83 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	63.08 m³·mol⁻¹	ChemAxon
Polarizability	26.06 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]+	152.143	30932474
DeepCCS	[M-H]-	149.785	30932474
DeepCCS	[M-2H]-	184.305	30932474
DeepCCS	[M+Na]+	159.332	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Phenoxypropylene di(acetate)	CC(=O)OCC(COC1=CC=CC=C1)OC(C)=O	2797.5	Standard polar	33892256
3-Phenoxypropylene di(acetate)	CC(=O)OCC(COC1=CC=CC=C1)OC(C)=O	1780.4	Standard non polar	33892256
3-Phenoxypropylene di(acetate)	CC(=O)OCC(COC1=CC=CC=C1)OC(C)=O	1788.6	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 - 3-Phenoxypropylene di(acetate) GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9410000000-a9c989d0b3ef512979b4	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Phenoxypropylene di(acetate) 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 - 3-Phenoxypropylene di(acetate) 10V, Positive-QTOF	splash10-0f7w-8910000000-cddb96fdd3bd6b07c5c8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Phenoxypropylene di(acetate) 20V, Positive-QTOF	splash10-0536-9700000000-1773e712e23524d143c0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Phenoxypropylene di(acetate) 40V, Positive-QTOF	splash10-002o-9300000000-727dd628d13c84c8706f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Phenoxypropylene di(acetate) 10V, Negative-QTOF	splash10-0a4i-9300000000-e1d26e7bd6633c5c4f2b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Phenoxypropylene di(acetate) 20V, Negative-QTOF	splash10-0006-9000000000-a1ad13e39233252266a2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Phenoxypropylene di(acetate) 40V, Negative-QTOF	splash10-0006-9000000000-09888a584c75814808b2	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

86386

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

95697

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-Phenoxypropylene di(acetate) (HMDB0245968)

MOL for HMDB0245968 (3-Phenoxypropylene di(acetate))

3D MOL for HMDB0245968 (3-Phenoxypropylene di(acetate))

3D SDF for HMDB0245968 (3-Phenoxypropylene di(acetate))

3D-SDF for HMDB0245968 (3-Phenoxypropylene di(acetate))

PDB for HMDB0245968 (3-Phenoxypropylene di(acetate))

3D PDB for HMDB0245968 (3-Phenoxypropylene di(acetate))

SMILES for HMDB0245968 (3-Phenoxypropylene di(acetate))

INCHI for HMDB0245968 (3-Phenoxypropylene di(acetate))

Structure for HMDB0245968 (3-Phenoxypropylene di(acetate))

3D Structure for HMDB0245968 (3-Phenoxypropylene di(acetate))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra