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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 16:40:47 UTC

Update Date

2021-09-26 23:11:54 UTC

HMDB ID

HMDB0256321

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Perfluoroheptanesulfonic acid

Description

pentadecafluoroheptane-1-sulfonic acid belongs to the class of organic compounds known as perfluoroalkyl sulfonic acid and derivatives. These are organic compounds containing an alkyl chain attached to the sulfur of a sulfonic 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 pentadecafluoroheptane-1-sulfonic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Perfluoroheptanesulfonic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Perfluoroheptanesulfonic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv1652306031607082D          

 26 25  0  0  0  0            999 V2000
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.1250    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    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    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
   -0.8250    3.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    3.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    4.1250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    4.1250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    4.9500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    4.9500    0.0000 F   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
    0.8250    1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    6.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    5.7750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    5.7750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  1  1  0  0  0  0
  9  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  2  1  0  0  0  0
 12  3  1  0  0  0  0
 13  3  1  0  0  0  0
 14  4  1  0  0  0  0
 15  4  1  0  0  0  0
 16  5  1  0  0  0  0
 17  5  1  0  0  0  0
 18  6  1  0  0  0  0
 19  6  1  0  0  0  0
 20  6  1  0  0  0  0
 21  7  1  0  0  0  0
 22  7  1  0  0  0  0
 26  7  1  0  0  0  0
 26 23  1  0  0  0  0
 26 24  2  0  0  0  0
 26 25  2  0  0  0  0
M  END

  Mrv1652306031607082D          

 26 25  0  0  0  0            999 V2000
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.1250    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    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    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
   -0.8250    3.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    3.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    4.1250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    4.1250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    4.9500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    4.9500    0.0000 F   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
    0.8250    1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    6.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    5.7750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    5.7750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  1  1  0  0  0  0
  9  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  2  1  0  0  0  0
 12  3  1  0  0  0  0
 13  3  1  0  0  0  0
 14  4  1  0  0  0  0
 15  4  1  0  0  0  0
 16  5  1  0  0  0  0
 17  5  1  0  0  0  0
 18  6  1  0  0  0  0
 19  6  1  0  0  0  0
 20  6  1  0  0  0  0
 21  7  1  0  0  0  0
 22  7  1  0  0  0  0
 26  7  1  0  0  0  0
 26 23  1  0  0  0  0
 26 24  2  0  0  0  0
 26 25  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256321

> <DATABASE_NAME>
hmdb

> <SMILES>
OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C7HF15O3S/c8-1(9,2(10,11)4(14,15)6(18,19)20)3(12,13)5(16,17)7(21,22)26(23,24)25/h(H,23,24,25)

> <INCHI_KEY>
OYGQVDSRYXATEL-UHFFFAOYSA-N

> <FORMULA>
C7HF15O3S

> <MOLECULAR_WEIGHT>
450.12

> <EXACT_MASS>
449.940687511

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
20.361348434462204

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
pentadecafluoroheptane-1-sulfonic acid

> <ALOGPS_LOGP>
4.07

> <JCHEM_LOGP>
4.729185184666667

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.32268206854181

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
46.31090000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentadecafluoroheptane-1-sulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0      -0.000   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.000   7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.000   9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.000  10.780   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  F   UNK     0      -1.540   6.160   0.000  0.00  0.00           F+0
HETATM    9  F   UNK     0       1.540   6.160   0.000  0.00  0.00           F+0
HETATM   10  F   UNK     0      -1.540   7.700   0.000  0.00  0.00           F+0
HETATM   11  F   UNK     0       1.540   7.700   0.000  0.00  0.00           F+0
HETATM   12  F   UNK     0      -1.540   4.620   0.000  0.00  0.00           F+0
HETATM   13  F   UNK     0       1.540   4.620   0.000  0.00  0.00           F+0
HETATM   14  F   UNK     0      -1.540   9.240   0.000  0.00  0.00           F+0
HETATM   15  F   UNK     0       1.540   9.240   0.000  0.00  0.00           F+0
HETATM   16  F   UNK     0      -1.540   3.080   0.000  0.00  0.00           F+0
HETATM   17  F   UNK     0       1.540   3.080   0.000  0.00  0.00           F+0
HETATM   18  F   UNK     0      -0.000  12.320   0.000  0.00  0.00           F+0
HETATM   19  F   UNK     0      -1.540  10.780   0.000  0.00  0.00           F+0
HETATM   20  F   UNK     0       1.540  10.780   0.000  0.00  0.00           F+0
HETATM   21  F   UNK     0      -1.540   1.540   0.000  0.00  0.00           F+0
HETATM   22  F   UNK     0       1.540   1.540   0.000  0.00  0.00           F+0
HETATM   23  O   UNK     0      -0.000  -1.540   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -1.540   0.000   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.540   0.000   0.000  0.00  0.00           O+0
HETATM   26  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    2    3    8    9                                             
CONECT    2    1    4   10   11                                             
CONECT    3    1    5   12   13                                             
CONECT    4    2    6   14   15                                             
CONECT    5    3    7   16   17                                             
CONECT    6    4   18   19   20                                             
CONECT    7    5   21   22   26                                             
CONECT    8    1                                                            
CONECT    9    1                                                            
CONECT   10    2                                                            
CONECT   11    2                                                            
CONECT   12    3                                                            
CONECT   13    3                                                            
CONECT   14    4                                                            
CONECT   15    4                                                            
CONECT   16    5                                                            
CONECT   17    5                                                            
CONECT   18    6                                                            
CONECT   19    6                                                            
CONECT   20    6                                                            
CONECT   21    7                                                            
CONECT   22    7                                                            
CONECT   23   26                                                            
CONECT   24   26                                                            
CONECT   25   26                                                            
CONECT   26    7   23   24   25                                             
MASTER        0    0    0    0    0    0    0    0   26    0   50    0
END

COMPND    HMDB0256321
HETATM    1  O1  UNL     1       3.702  -0.627   2.038  1.00  0.00           O  
HETATM    2  S1  UNL     1       3.900  -0.780   0.552  1.00  0.00           S  
HETATM    3  O2  UNL     1       3.636  -2.205   0.209  1.00  0.00           O  
HETATM    4  O3  UNL     1       5.494  -0.334   0.219  1.00  0.00           O  
HETATM    5  C1  UNL     1       2.766   0.284  -0.318  1.00  0.00           C  
HETATM    6  F1  UNL     1       2.965   1.572   0.083  1.00  0.00           F  
HETATM    7  F2  UNL     1       2.944   0.168  -1.661  1.00  0.00           F  
HETATM    8  C2  UNL     1       1.359  -0.214   0.042  1.00  0.00           C  
HETATM    9  F3  UNL     1       1.277  -1.522  -0.379  1.00  0.00           F  
HETATM   10  F4  UNL     1       1.289  -0.204   1.421  1.00  0.00           F  
HETATM   11  C3  UNL     1       0.364   0.639  -0.651  1.00  0.00           C  
HETATM   12  F5  UNL     1       0.470   1.962  -0.255  1.00  0.00           F  
HETATM   13  F6  UNL     1       0.790   0.680  -2.008  1.00  0.00           F  
HETATM   14  C4  UNL     1      -1.049   0.183  -0.679  1.00  0.00           C  
HETATM   15  F7  UNL     1      -1.114  -1.051  -1.308  1.00  0.00           F  
HETATM   16  F8  UNL     1      -1.689   1.059  -1.590  1.00  0.00           F  
HETATM   17  C5  UNL     1      -1.814   0.244   0.584  1.00  0.00           C  
HETATM   18  F9  UNL     1      -1.125  -0.575   1.512  1.00  0.00           F  
HETATM   19  F10 UNL     1      -1.861   1.525   1.112  1.00  0.00           F  
HETATM   20  C6  UNL     1      -3.200  -0.285   0.581  1.00  0.00           C  
HETATM   21  F11 UNL     1      -3.241  -1.644   0.226  1.00  0.00           F  
HETATM   22  F12 UNL     1      -3.667  -0.274   1.918  1.00  0.00           F  
HETATM   23  C7  UNL     1      -4.231   0.404  -0.219  1.00  0.00           C  
HETATM   24  F13 UNL     1      -4.039   0.479  -1.564  1.00  0.00           F  
HETATM   25  F14 UNL     1      -4.563   1.660   0.272  1.00  0.00           F  
HETATM   26  F15 UNL     1      -5.419  -0.338  -0.056  1.00  0.00           F  
HETATM   27  H1  UNL     1       6.056  -0.806   0.904  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3    4    5
CONECT    4   27
CONECT    5    6    7    8
CONECT    8    9   10   11
CONECT   11   12   13   14
CONECT   14   15   16   17
CONECT   17   18   19   20
CONECT   20   21   22   23
CONECT   23   24   25   26
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Pentadecafluoroheptane-1-sulfonate	Generator
Pentadecafluoroheptane-1-sulphonate	Generator
Pentadecafluoroheptane-1-sulphonic acid	Generator
Perfluoroheptanesulfonate	Generator
Perfluoroheptanesulphonate	Generator
Perfluoroheptanesulphonic acid	Generator

Chemical Formula

C₇HF₁₅O₃S

Average Molecular Weight

450.12

Monoisotopic Molecular Weight

449.940687511

IUPAC Name

pentadecafluoroheptane-1-sulfonic acid

Traditional Name

pentadecafluoroheptane-1-sulfonic acid

CAS Registry Number

Not Available

SMILES

OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

InChI Identifier

InChI=1S/C7HF15O3S/c8-1(9,2(10,11)4(14,15)6(18,19)20)3(12,13)5(16,17)7(21,22)26(23,24)25/h(H,23,24,25)

InChI Key

OYGQVDSRYXATEL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as perfluoroalkyl sulfonic acid and derivatives. These are organic compounds containing an alkyl chain attached to the sulfur of a sulfonic acid group (or a derivative thereof), where all hydrogens of the alkyl chain are replaced by fluorine atoms.

Kingdom

Organic compounds

Super Class

Organohalogen compounds

Class

Alkyl halides

Sub Class

Alkyl fluorides

Direct Parent

Perfluoroalkyl sulfonic acid and derivatives

Alternative Parents

Substituents

Perfluoroalkyl sulfonic acid or derivatives
Alkanesulfonic acid
Sulfonyl
Organosulfonic acid
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organofluoride
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	4.07	ALOGPS
logP	4.73	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	-3.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	46.31 m³·mol⁻¹	ChemAxon
Polarizability	20.36 Å³	ChemAxon
Number of Rings	0	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]+	177.158	30932474
DeepCCS	[M-H]-	174.763	30932474
DeepCCS	[M-2H]-	208.275	30932474
DeepCCS	[M+Na]+	183.095	30932474
AllCCS	[M+H]+	176.6	32859911
AllCCS	[M+H-H2O]+	174.3	32859911
AllCCS	[M+NH4]+	178.8	32859911
AllCCS	[M+Na]+	179.4	32859911
AllCCS	[M-H]-	153.9	32859911
AllCCS	[M+Na-2H]-	153.2	32859911
AllCCS	[M+HCOO]-	152.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Perfluoroheptanesulfonic acid	OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	1301.4	Standard polar	33892256
Perfluoroheptanesulfonic acid	OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	930.7	Standard non polar	33892256
Perfluoroheptanesulfonic acid	OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	1300.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Perfluoroheptanesulfonic acid,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	1106.6	Semi standard non polar	33892256
Perfluoroheptanesulfonic acid,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	1265.2	Standard non polar	33892256
Perfluoroheptanesulfonic acid,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	1272.3	Standard polar	33892256
Perfluoroheptanesulfonic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	1254.6	Semi standard non polar	33892256
Perfluoroheptanesulfonic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	1515.9	Standard non polar	33892256
Perfluoroheptanesulfonic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	1374.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Perfluoroheptanesulfonic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-4697200000-8eaf1511280d99d675f5	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Perfluoroheptanesulfonic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Perfluoroheptanesulfonic acid 30V, Negative-QTOF	splash10-0002-0000900000-6d7d70ed96726bc23786	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Perfluoroheptanesulfonic acid 20V, Negative-QTOF	splash10-0002-0000900000-b1b456309cf71a49e08b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Perfluoroheptanesulfonic acid 40V, Negative-QTOF	splash10-0002-0000900000-40fc1e4bf301a149b6a8	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perfluoroheptanesulfonic acid 10V, Positive-QTOF	splash10-001i-0501900000-c9e85fe7da45abf7b222	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perfluoroheptanesulfonic acid 20V, Positive-QTOF	splash10-0fsi-0003900000-52379720a37e215d727f	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perfluoroheptanesulfonic acid 40V, Positive-QTOF	splash10-0uxr-0900000000-81bb74fe97f82064dfbc	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perfluoroheptanesulfonic acid 10V, Negative-QTOF	splash10-014i-0970200000-2a54ef4544fe95c22a90	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perfluoroheptanesulfonic acid 20V, Negative-QTOF	splash10-00kb-7000900000-fd8309989bb4b5d8d10b	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perfluoroheptanesulfonic acid 40V, Negative-QTOF	splash10-014i-0895000000-eaa7079b400fc168a899	2019-02-23	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

61137

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 Perfluoroheptanesulfonic acid (HMDB0256321)

MOL for HMDB0256321 (Perfluoroheptanesulfonic acid)

3D MOL for HMDB0256321 (Perfluoroheptanesulfonic acid)

3D SDF for HMDB0256321 (Perfluoroheptanesulfonic acid)

3D-SDF for HMDB0256321 (Perfluoroheptanesulfonic acid)

PDB for HMDB0256321 (Perfluoroheptanesulfonic acid)

3D PDB for HMDB0256321 (Perfluoroheptanesulfonic acid)

SMILES for HMDB0256321 (Perfluoroheptanesulfonic acid)

INCHI for HMDB0256321 (Perfluoroheptanesulfonic acid)

Structure for HMDB0256321 (Perfluoroheptanesulfonic acid)

3D Structure for HMDB0256321 (Perfluoroheptanesulfonic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra