Hmdb loader

Showing metabocard for Pentafluorobenzoyl acetate (HMDB0256261)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 16:36:32 UTC
Update Date2021-09-26 23:11:47 UTC
HMDB IDHMDB0256261
Secondary Accession NumbersNone
Metabolite Identification
Common NamePentafluorobenzoyl acetate
DescriptionPentafluorobenzoyl acetate belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group. Based on a literature review very few articles have been published on Pentafluorobenzoyl acetate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pentafluorobenzoyl acetate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Pentafluorobenzoyl 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0256261 (Pentafluorobenzoyl acetate)

  Mrv1652309112118362D          

 17 17  0  0  0  0            999 V2000
   -0.7145    3.7125    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
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 F   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  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  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
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 10 15  1  0  0  0  0
  9 16  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
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3D MOL for HMDB0256261 (Pentafluorobenzoyl acetate)

HMDB0256261
     RDKit          3D
Pentafluorobenzoyl acetate
 20 20  0  0  0  0  0  0  0  0999 V2000
    4.1167   -0.4318    0.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8603   -0.7531   -0.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224   -1.4740   -1.5032 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6240   -0.2786   -0.0538 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4422   -0.5507   -0.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4696   -1.2677   -1.7330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8509   -0.0450   -0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0139   -0.3414   -0.9282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9109   -1.1147   -2.0243 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2505    0.1229   -0.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3954   -0.1700   -1.1933 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3715    0.9161    0.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5681    1.3929    1.0297 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2105    1.2144    1.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3056    1.9864    2.3753 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9715    0.7492    0.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744    1.0430    1.5452 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3447   -1.2326    1.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9690   -0.2482   -0.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9254    0.4830    0.8479 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  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 16  7  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
M  END
Download

3D SDF for HMDB0256261 (Pentafluorobenzoyl acetate)

  Mrv1652309112118362D          

 17 17  0  0  0  0            999 V2000
   -0.7145    3.7125    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
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 F   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  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  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
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 10 15  1  0  0  0  0
  9 16  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256261

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OC(=O)C1=C(F)C(F)=C(F)C(F)=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C9H3F5O3/c1-2(15)17-9(16)3-4(10)6(12)8(14)7(13)5(3)11/h1H3

> <INCHI_KEY>
WODCDQXOYWLWCW-UHFFFAOYSA-N

> <FORMULA>
C9H3F5O3

> <MOLECULAR_WEIGHT>
254.112

> <EXACT_MASS>
254.000234772

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
16.781202999102007

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
acetyl 2,3,4,5,6-pentafluorobenzoate

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
2.455164701666667

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.017572115639837

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
43.83450000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetyl 2,3,4,5,6-pentafluorobenzoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0256261 (Pentafluorobenzoyl acetate)

HMDB0256261
     RDKit          3D
Pentafluorobenzoyl acetate
 20 20  0  0  0  0  0  0  0  0999 V2000
    4.1167   -0.4318    0.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8603   -0.7531   -0.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224   -1.4740   -1.5032 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6240   -0.2786   -0.0538 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4422   -0.5507   -0.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4696   -1.2677   -1.7330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8509   -0.0450   -0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0139   -0.3414   -0.9282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9109   -1.1147   -2.0243 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2505    0.1229   -0.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3954   -0.1700   -1.1933 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3715    0.9161    0.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5681    1.3929    1.0297 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2105    1.2144    1.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3056    1.9864    2.3753 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9715    0.7492    0.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744    1.0430    1.5452 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3447   -1.2326    1.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9690   -0.2482   -0.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9254    0.4830    0.8479 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  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 16  7  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
M  END
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PDB for HMDB0256261 (Pentafluorobenzoyl acetate)

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   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   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       0.000   4.620   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   13  F   UNK     0      -1.334   2.310   0.000  0.00  0.00           F+0
HETATM   14  F   UNK     0      -1.334  -0.770   0.000  0.00  0.00           F+0
HETATM   15  F   UNK     0       1.334  -2.310   0.000  0.00  0.00           F+0
HETATM   16  F   UNK     0       4.001  -0.770   0.000  0.00  0.00           F+0
HETATM   17  F   UNK     0       4.001   2.310   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   12                                                  
CONECT    8    7    9   17                                                  
CONECT    9    8   10   16                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10   12   14                                                  
CONECT   12   11    7   13                                                  
CONECT   13   12                                                            
CONECT   14   11                                                            
CONECT   15   10                                                            
CONECT   16    9                                                            
CONECT   17    8                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END
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3D PDB for HMDB0256261 (Pentafluorobenzoyl acetate)

COMPND    HMDB0256261
HETATM    1  C1  UNL     1       4.117  -0.432   0.261  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.860  -0.753  -0.474  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.922  -1.474  -1.503  1.00  0.00           O  
HETATM    4  O2  UNL     1       1.624  -0.279  -0.054  1.00  0.00           O  
HETATM    5  C3  UNL     1       0.442  -0.551  -0.702  1.00  0.00           C  
HETATM    6  O3  UNL     1       0.470  -1.268  -1.733  1.00  0.00           O  
HETATM    7  C4  UNL     1      -0.851  -0.045  -0.249  1.00  0.00           C  
HETATM    8  C5  UNL     1      -2.014  -0.341  -0.928  1.00  0.00           C  
HETATM    9  F1  UNL     1      -1.911  -1.115  -2.024  1.00  0.00           F  
HETATM   10  C6  UNL     1      -3.250   0.123  -0.523  1.00  0.00           C  
HETATM   11  F2  UNL     1      -4.395  -0.170  -1.193  1.00  0.00           F  
HETATM   12  C7  UNL     1      -3.371   0.916   0.598  1.00  0.00           C  
HETATM   13  F3  UNL     1      -4.568   1.393   1.030  1.00  0.00           F  
HETATM   14  C8  UNL     1      -2.210   1.214   1.279  1.00  0.00           C  
HETATM   15  F4  UNL     1      -2.306   1.986   2.375  1.00  0.00           F  
HETATM   16  C9  UNL     1      -0.971   0.749   0.874  1.00  0.00           C  
HETATM   17  F5  UNL     1       0.174   1.043   1.545  1.00  0.00           F  
HETATM   18  H1  UNL     1       4.345  -1.233   1.006  1.00  0.00           H  
HETATM   19  H2  UNL     1       4.969  -0.248  -0.432  1.00  0.00           H  
HETATM   20  H3  UNL     1       3.925   0.483   0.848  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6    6    7
CONECT    7    8    8   16
CONECT    8    9   10
CONECT   10   11   12   12
CONECT   12   13   14
CONECT   14   15   16   16
CONECT   16   17
END
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SMILES for HMDB0256261 (Pentafluorobenzoyl acetate)

CC(=O)OC(=O)C1=C(F)C(F)=C(F)C(F)=C1F
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INCHI for HMDB0256261 (Pentafluorobenzoyl acetate)

InChI=1S/C9H3F5O3/c1-2(15)17-9(16)3-4(10)6(12)8(14)7(13)5(3)11/h1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Pentafluorobenzoyl acetic acidGenerator
Acetyl 2,3,4,5,6-pentafluorobenzoic acidHMDB
Pentafluorobenzoyl chlorideHMDB
Chemical FormulaC9H3F5O3
Average Molecular Weight254.112
Monoisotopic Molecular Weight254.000234772
IUPAC Nameacetyl 2,3,4,5,6-pentafluorobenzoate
Traditional Nameacetyl 2,3,4,5,6-pentafluorobenzoate
CAS Registry NumberNot Available
SMILES
CC(=O)OC(=O)C1=C(F)C(F)=C(F)C(F)=C1F
InChI Identifier
InChI=1S/C9H3F5O3/c1-2(15)17-9(16)3-4(10)6(12)8(14)7(13)5(3)11/h1H3
InChI KeyWODCDQXOYWLWCW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzyloxycarbonyls
Direct ParentBenzyloxycarbonyls
Alternative Parents
Substituents
  • Halobenzoic acid or derivatives
  • 4-halobenzoic acid or derivatives
  • 3-halobenzoic acid or derivatives
  • 2-halobenzoic acid or derivatives
  • Benzyloxycarbonyl
  • Benzoic acid or derivatives
  • Benzoyl
  • Halobenzene
  • Fluorobenzene
  • Dicarboxylic acid or derivatives
  • Aryl halide
  • Aryl fluoride
  • Vinylogous halide
  • Carboxylic acid anhydride
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organofluoride
  • Organohalogen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
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
Predicted Chromatographic Properties
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Pentafluorobenzoyl acetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-3900000000-b452e79ed2a27677a8482021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pentafluorobenzoyl acetate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound86755199
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]