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Showing metabocard for Pentafluoropropionic anhydride (HMDB0256269)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 16:37:04 UTC
Update Date2021-09-26 23:11:47 UTC
HMDB IDHMDB0256269
Secondary Accession NumbersNone
Metabolite Identification
Common NamePentafluoropropionic anhydride
Description2,2,3,3,3-pentafluoropropanoyl 2,2,3,3,3-pentafluoropropanoate belongs to the class of organic compounds known as perfluoroalkyl carboxylic acid and derivatives. These are organic compounds containing an alkyl chain attached to the C-alpha of a carboxylic acid group (or a derivative thereof), where all hydrogens of the alkyl chain are replaced by fluorine atoms. Based on a literature review very few articles have been published on 2,2,3,3,3-pentafluoropropanoyl 2,2,3,3,3-pentafluoropropanoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pentafluoropropionic anhydride is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Pentafluoropropionic anhydride 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 HMDB0256269 (Pentafluoropropionic anhydride)


  Mrv1652309112118372D          

 19 18  0  0  0  0            999 V2000
    0.1105   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329   -3.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059   -3.6020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -2.1730    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -3.1895    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -1.7605    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
Download

3D MOL for HMDB0256269 (Pentafluoropropionic anhydride)

HMDB0256269
     RDKit          3D
Pentafluoropropionic anhydride
 19 18  0  0  0  0  0  0  0  0999 V2000
    0.9010    2.1713    0.4902 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0359    1.0197   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0278    0.1150    0.0479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2389    0.4662    0.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3059    1.6415    1.1065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3924   -0.4698    0.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1111   -1.6136    1.3936 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4484    0.1922    1.2883 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8032   -0.7540   -0.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7913   -1.3225   -1.4627 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9722   -1.4997   -0.7923 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0365    0.5045   -1.3095 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3230    0.6311   -0.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0623    0.3138   -1.9389 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1881    1.6868   -0.6122 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9745   -0.5298    0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2037   -1.6628    0.0881 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2055   -0.7320   -0.5261 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2337   -0.1577    1.3954 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  2 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
M  END
Download

3D SDF for HMDB0256269 (Pentafluoropropionic anhydride)


  Mrv1652309112118372D          

 19 18  0  0  0  0            999 V2000
    0.1105   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329   -3.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059   -3.6020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -2.1730    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -3.1895    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -1.7605    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256269

> <DATABASE_NAME>
hmdb

> <SMILES>
FC(F)(F)C(F)(F)C(=O)OC(=O)C(F)(F)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C6F10O3/c7-3(8,5(11,12)13)1(17)19-2(18)4(9,10)6(14,15)16

> <INCHI_KEY>
XETRHNFRKCNWAJ-UHFFFAOYSA-N

> <FORMULA>
C6F10O3

> <MOLECULAR_WEIGHT>
310.047

> <EXACT_MASS>
309.96877549

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
14.110283284454344

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,2,3,3,3-pentafluoropropanoyl 2,2,3,3,3-pentafluoropropanoate

> <ALOGPS_LOGP>
2.61

> <JCHEM_LOGP>
3.353423287

> <ALOGPS_LOGS>
-5.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.963456834974497

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
33.4384

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,2,3,3,3-pentafluoropropanoyl 2,2,3,3,3-pentafluoropropanoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0256269 (Pentafluoropropionic anhydride)

HMDB0256269
     RDKit          3D
Pentafluoropropionic anhydride
 19 18  0  0  0  0  0  0  0  0999 V2000
    0.9010    2.1713    0.4902 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0359    1.0197   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0278    0.1150    0.0479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2389    0.4662    0.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3059    1.6415    1.1065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3924   -0.4698    0.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1111   -1.6136    1.3936 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4484    0.1922    1.2883 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8032   -0.7540   -0.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7913   -1.3225   -1.4627 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9722   -1.4997   -0.7923 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0365    0.5045   -1.3095 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3230    0.6311   -0.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0623    0.3138   -1.9389 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1881    1.6868   -0.6122 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9745   -0.5298    0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2037   -1.6628    0.0881 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2055   -0.7320   -0.5261 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2337   -0.1577    1.3954 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  2 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
M  END
Download

PDB for HMDB0256269 (Pentafluoropropionic anhydride)

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       0.206  -3.850   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.540  -4.620   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.127  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.461  -5.390   0.000  0.00  0.00           C+0
HETATM    5  F   UNK     0      -3.795  -6.160   0.000  0.00  0.00           F+0
HETATM    6  F   UNK     0      -1.691  -6.724   0.000  0.00  0.00           F+0
HETATM    7  F   UNK     0      -3.231  -4.056   0.000  0.00  0.00           F+0
HETATM    8  F   UNK     0      -0.357  -5.954   0.000  0.00  0.00           F+0
HETATM    9  F   UNK     0      -1.897  -3.286   0.000  0.00  0.00           F+0
HETATM   10  O   UNK     0       0.206  -2.310   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.540  -1.540   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.874  -2.310   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.540   1.540   0.000  0.00  0.00           C+0
HETATM   15  F   UNK     0       1.540   3.080   0.000  0.00  0.00           F+0
HETATM   16  F   UNK     0       3.080   1.540   0.000  0.00  0.00           F+0
HETATM   17  F   UNK     0       0.000   1.540   0.000  0.00  0.00           F+0
HETATM   18  F   UNK     0       3.080  -0.000   0.000  0.00  0.00           F+0
HETATM   19  F   UNK     0       0.000   0.000   0.000  0.00  0.00           F+0
CONECT    1    2    3   10                                                  
CONECT    2    1                                                            
CONECT    3    1    4    8    9                                             
CONECT    4    3    5    6    7                                             
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    4                                                            
CONECT    8    3                                                            
CONECT    9    3                                                            
CONECT   10    1   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   18   19                                             
CONECT   14   13   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14                                                            
CONECT   18   13                                                            
CONECT   19   13                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   36    0
END
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3D PDB for HMDB0256269 (Pentafluoropropionic anhydride)

COMPND    HMDB0256269
HETATM    1  O1  UNL     1       0.901   2.171   0.490  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.036   1.020  -0.001  1.00  0.00           C  
HETATM    3  O2  UNL     1      -0.028   0.115   0.048  1.00  0.00           O  
HETATM    4  C2  UNL     1      -1.239   0.466   0.632  1.00  0.00           C  
HETATM    5  O3  UNL     1      -1.306   1.642   1.106  1.00  0.00           O  
HETATM    6  C3  UNL     1      -2.392  -0.470   0.702  1.00  0.00           C  
HETATM    7  F1  UNL     1      -2.111  -1.614   1.394  1.00  0.00           F  
HETATM    8  F2  UNL     1      -3.448   0.192   1.288  1.00  0.00           F  
HETATM    9  C4  UNL     1      -2.803  -0.754  -0.737  1.00  0.00           C  
HETATM   10  F3  UNL     1      -1.791  -1.323  -1.463  1.00  0.00           F  
HETATM   11  F4  UNL     1      -3.972  -1.500  -0.792  1.00  0.00           F  
HETATM   12  F5  UNL     1      -3.037   0.505  -1.310  1.00  0.00           F  
HETATM   13  C5  UNL     1       2.323   0.631  -0.627  1.00  0.00           C  
HETATM   14  F6  UNL     1       2.062   0.314  -1.939  1.00  0.00           F  
HETATM   15  F7  UNL     1       3.188   1.687  -0.612  1.00  0.00           F  
HETATM   16  C6  UNL     1       2.974  -0.530   0.079  1.00  0.00           C  
HETATM   17  F8  UNL     1       2.204  -1.663   0.088  1.00  0.00           F  
HETATM   18  F9  UNL     1       4.205  -0.732  -0.526  1.00  0.00           F  
HETATM   19  F10 UNL     1       3.234  -0.158   1.395  1.00  0.00           F  
CONECT    1    2    2
CONECT    2    3   13
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7    8    9
CONECT    9   10   11   12
CONECT   13   14   15   16
CONECT   16   17   18   19
END
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SMILES for HMDB0256269 (Pentafluoropropionic anhydride)

FC(F)(F)C(F)(F)C(=O)OC(=O)C(F)(F)C(F)(F)F
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INCHI for HMDB0256269 (Pentafluoropropionic anhydride)

InChI=1S/C6F10O3/c7-3(8,5(11,12)13)1(17)19-2(18)4(9,10)6(14,15)16
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2,2,3,3,3-Pentafluoropropanoyl 2,2,3,3,3-pentafluoropropanoic acidGenerator
Chemical FormulaC6F10O3
Average Molecular Weight310.047
Monoisotopic Molecular Weight309.96877549
IUPAC Name2,2,3,3,3-pentafluoropropanoyl 2,2,3,3,3-pentafluoropropanoate
Traditional Name2,2,3,3,3-pentafluoropropanoyl 2,2,3,3,3-pentafluoropropanoate
CAS Registry NumberNot Available
SMILES
FC(F)(F)C(F)(F)C(=O)OC(=O)C(F)(F)C(F)(F)F
InChI Identifier
InChI=1S/C6F10O3/c7-3(8,5(11,12)13)1(17)19-2(18)4(9,10)6(14,15)16
InChI KeyXETRHNFRKCNWAJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as perfluoroalkyl carboxylic acid and derivatives. These are organic compounds containing an alkyl chain attached to the C-alpha of a carboxylic acid group (or a derivative thereof), where all hydrogens of the alkyl chain are replaced by fluorine atoms.
KingdomOrganic compounds
Super ClassOrganohalogen compounds
ClassAlkyl halides
Sub ClassAlkyl fluorides
Direct ParentPerfluoroalkyl carboxylic acid and derivatives
Alternative Parents
Substituents
  • Perfluoroalkyl carboxylic acid or derivatives
  • Dicarboxylic acid or derivatives
  • Carboxylic acid anhydride
  • Alpha-halocarboxylic acid or derivatives
  • Alpha-halocarboxylic acid derivative
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organofluoride
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
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
PropertyValueSource
logP2.61ALOGPS
logP3.35ChemAxon
logS-5.2ALOGPS
pKa (Strongest Basic)-8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area43.37 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity33.44 m³·mol⁻¹ChemAxon
Polarizability14.11 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+155.84230932474
DeepCCS[M-H]-153.48430932474
DeepCCS[M-2H]-187.44430932474
DeepCCS[M+Na]+162.48930932474
AllCCS[M+H]+155.832859911
AllCCS[M+H-H2O]+152.732859911
AllCCS[M+NH4]+158.632859911
AllCCS[M+Na]+159.432859911
AllCCS[M-H]-141.532859911
AllCCS[M+Na-2H]-141.232859911
AllCCS[M+HCOO]-140.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Pentafluoropropionic anhydrideFC(F)(F)C(F)(F)C(=O)OC(=O)C(F)(F)C(F)(F)F828.8Standard polar33892256
Pentafluoropropionic anhydrideFC(F)(F)C(F)(F)C(=O)OC(=O)C(F)(F)C(F)(F)F601.3Standard non polar33892256
Pentafluoropropionic anhydrideFC(F)(F)C(F)(F)C(=O)OC(=O)C(F)(F)C(F)(F)F473.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Pentafluoropropionic anhydride GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-1901000000-b4fcc6333421ef4885082021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pentafluoropropionic anhydride 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 ID61061
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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 ]