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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:12:11 UTC

Update Date

2021-09-26 22:55:03 UTC

HMDB ID

HMDB0246166

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Perfluorodecane sulfonic acid

Description

Perfluorodecane 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 Perfluorodecane sulfonic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Perfluorodecane sulfonic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Perfluorodecane sulfonic 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


  Mrv1652306031606092D          

 35 34  0  0  0  0            999 V2000
   -0.0000    4.9500    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    5.7750    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
   -0.0000    6.6000    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    7.4250    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    8.2500    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    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    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    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    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    6.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    6.6000    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    7.4250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    7.4250    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    9.0750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    8.2500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    8.2500    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  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  1  1  0  0  0  0
 12  1  1  0  0  0  0
 13  2  1  0  0  0  0
 14  2  1  0  0  0  0
 15  3  1  0  0  0  0
 16  3  1  0  0  0  0
 17  4  1  0  0  0  0
 18  4  1  0  0  0  0
 19  5  1  0  0  0  0
 20  5  1  0  0  0  0
 21  6  1  0  0  0  0
 22  6  1  0  0  0  0
 23  7  1  0  0  0  0
 24  7  1  0  0  0  0
 25  8  1  0  0  0  0
 26  8  1  0  0  0  0
 27  9  1  0  0  0  0
 28  9  1  0  0  0  0
 29  9  1  0  0  0  0
 30 10  1  0  0  0  0
 31 10  1  0  0  0  0
 35 10  1  0  0  0  0
 35 32  1  0  0  0  0
 35 33  2  0  0  0  0
 35 34  2  0  0  0  0
M  END

HMDB0246166
     RDKit          3D
Perfluorodecane sulfonic acid
 36 35  0  0  0  0  0  0  0  0999 V2000
   -4.6960    1.8077   -1.4788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1890    0.6498   -0.6550 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.9965   -0.6645   -1.3554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8748    0.8389   -0.5109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5342    0.6825    0.9694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0853   -0.3511    1.6876 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0391    1.8476    1.5740 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0572    0.7774    1.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7436    0.7898    2.4368 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6395    1.9700    0.4860 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2691   -0.3253    0.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4659   -0.4815   -0.8927 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4853   -1.5410    1.0680 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7797    0.0813    0.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7399    1.2933   -0.0987 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5856    0.2675    1.9613 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0976   -0.9546    0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2088   -2.1590    0.6992 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1951   -1.1254   -1.3246 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5736   -0.7893    0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1483   -1.8836   -0.4505 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8380   -1.0308    1.5589 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1920    0.4490   -0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6218    1.5903    0.3262 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7830    0.5882   -1.6261 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6608    0.6079   -0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9891    0.5341    1.2151 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9742    1.9689   -0.4464 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5546   -0.1868   -1.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4773   -1.5497   -0.9069 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3253    0.0785   -2.3765 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0226    0.1641   -0.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2402    1.5109   -1.1200 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8025   -0.5516   -1.7039 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4654   -0.0628    0.4465 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1814    0.6394    0.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
  4 36  1  0
M  END


  Mrv1652306031606092D          

 35 34  0  0  0  0            999 V2000
   -0.0000    4.9500    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    5.7750    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
   -0.0000    6.6000    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    7.4250    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    8.2500    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    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    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    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    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    6.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    6.6000    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    7.4250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    7.4250    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    9.0750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    8.2500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    8.2500    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  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  1  1  0  0  0  0
 12  1  1  0  0  0  0
 13  2  1  0  0  0  0
 14  2  1  0  0  0  0
 15  3  1  0  0  0  0
 16  3  1  0  0  0  0
 17  4  1  0  0  0  0
 18  4  1  0  0  0  0
 19  5  1  0  0  0  0
 20  5  1  0  0  0  0
 21  6  1  0  0  0  0
 22  6  1  0  0  0  0
 23  7  1  0  0  0  0
 24  7  1  0  0  0  0
 25  8  1  0  0  0  0
 26  8  1  0  0  0  0
 27  9  1  0  0  0  0
 28  9  1  0  0  0  0
 29  9  1  0  0  0  0
 30 10  1  0  0  0  0
 31 10  1  0  0  0  0
 35 10  1  0  0  0  0
 35 32  1  0  0  0  0
 35 33  2  0  0  0  0
 35 34  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246166

> <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)C(F)(F)C(F)(F)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C10HF21O3S/c11-1(12,3(15,16)5(19,20)7(23,24)9(27,28)29)2(13,14)4(17,18)6(21,22)8(25,26)10(30,31)35(32,33)34/h(H,32,33,34)

> <INCHI_KEY>
HYWZIAVPBSTISZ-UHFFFAOYSA-N

> <FORMULA>
C10HF21O3S

> <MOLECULAR_WEIGHT>
600.14

> <EXACT_MASS>
599.931106489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
27.18766603740307

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
henicosafluorodecane-1-sulfonic acid

> <ALOGPS_LOGP>
4.48

> <JCHEM_LOGP>
6.831113327666667

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.24097500834755

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
60.31490000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
henicosafluorodecane-1-sulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246166
     RDKit          3D
Perfluorodecane sulfonic acid
 36 35  0  0  0  0  0  0  0  0999 V2000
   -4.6960    1.8077   -1.4788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1890    0.6498   -0.6550 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.9965   -0.6645   -1.3554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8748    0.8389   -0.5109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5342    0.6825    0.9694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0853   -0.3511    1.6876 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0391    1.8476    1.5740 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0572    0.7774    1.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7436    0.7898    2.4368 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6395    1.9700    0.4860 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2691   -0.3253    0.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4659   -0.4815   -0.8927 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4853   -1.5410    1.0680 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7797    0.0813    0.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7399    1.2933   -0.0987 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5856    0.2675    1.9613 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0976   -0.9546    0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2088   -2.1590    0.6992 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1951   -1.1254   -1.3246 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5736   -0.7893    0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1483   -1.8836   -0.4505 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8380   -1.0308    1.5589 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1920    0.4490   -0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6218    1.5903    0.3262 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7830    0.5882   -1.6261 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6608    0.6079   -0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9891    0.5341    1.2151 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9742    1.9689   -0.4464 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5546   -0.1868   -1.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4773   -1.5497   -0.9069 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3253    0.0785   -2.3765 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0226    0.1641   -0.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2402    1.5109   -1.1200 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8025   -0.5516   -1.7039 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4654   -0.0628    0.4465 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1814    0.6394    0.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
  4 36  1  0
M  END

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   9.240   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  10.780   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.000   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.000  12.320   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.000  13.860   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.000  15.400   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   11  F   UNK     0      -1.540   9.240   0.000  0.00  0.00           F+0
HETATM   12  F   UNK     0       1.540   9.240   0.000  0.00  0.00           F+0
HETATM   13  F   UNK     0      -1.540   7.700   0.000  0.00  0.00           F+0
HETATM   14  F   UNK     0       1.540   7.700   0.000  0.00  0.00           F+0
HETATM   15  F   UNK     0      -1.540  10.780   0.000  0.00  0.00           F+0
HETATM   16  F   UNK     0       1.540  10.780   0.000  0.00  0.00           F+0
HETATM   17  F   UNK     0      -1.540   6.160   0.000  0.00  0.00           F+0
HETATM   18  F   UNK     0       1.540   6.160   0.000  0.00  0.00           F+0
HETATM   19  F   UNK     0      -1.540  12.320   0.000  0.00  0.00           F+0
HETATM   20  F   UNK     0       1.540  12.320   0.000  0.00  0.00           F+0
HETATM   21  F   UNK     0      -1.540   4.620   0.000  0.00  0.00           F+0
HETATM   22  F   UNK     0       1.540   4.620   0.000  0.00  0.00           F+0
HETATM   23  F   UNK     0      -1.540  13.860   0.000  0.00  0.00           F+0
HETATM   24  F   UNK     0       1.540  13.860   0.000  0.00  0.00           F+0
HETATM   25  F   UNK     0      -1.540   3.080   0.000  0.00  0.00           F+0
HETATM   26  F   UNK     0       1.540   3.080   0.000  0.00  0.00           F+0
HETATM   27  F   UNK     0      -0.000  16.940   0.000  0.00  0.00           F+0
HETATM   28  F   UNK     0      -1.540  15.400   0.000  0.00  0.00           F+0
HETATM   29  F   UNK     0       1.540  15.400   0.000  0.00  0.00           F+0
HETATM   30  F   UNK     0      -1.540   1.540   0.000  0.00  0.00           F+0
HETATM   31  F   UNK     0       1.540   1.540   0.000  0.00  0.00           F+0
HETATM   32  O   UNK     0      -0.000  -1.540   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -1.540   0.000   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       1.540   0.000   0.000  0.00  0.00           O+0
HETATM   35  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    2    3   11   12                                             
CONECT    2    1    4   13   14                                             
CONECT    3    1    5   15   16                                             
CONECT    4    2    6   17   18                                             
CONECT    5    3    7   19   20                                             
CONECT    6    4    8   21   22                                             
CONECT    7    5    9   23   24                                             
CONECT    8    6   10   25   26                                             
CONECT    9    7   27   28   29                                             
CONECT   10    8   30   31   35                                             
CONECT   11    1                                                            
CONECT   12    1                                                            
CONECT   13    2                                                            
CONECT   14    2                                                            
CONECT   15    3                                                            
CONECT   16    3                                                            
CONECT   17    4                                                            
CONECT   18    4                                                            
CONECT   19    5                                                            
CONECT   20    5                                                            
CONECT   21    6                                                            
CONECT   22    6                                                            
CONECT   23    7                                                            
CONECT   24    7                                                            
CONECT   25    8                                                            
CONECT   26    8                                                            
CONECT   27    9                                                            
CONECT   28    9                                                            
CONECT   29    9                                                            
CONECT   30   10                                                            
CONECT   31   10                                                            
CONECT   32   35                                                            
CONECT   33   35                                                            
CONECT   34   35                                                            
CONECT   35   10   32   33   34                                             
MASTER        0    0    0    0    0    0    0    0   35    0   68    0
END

COMPND    HMDB0246166
HETATM    1  O1  UNL     1      -4.696   1.808  -1.479  1.00  0.00           O  
HETATM    2  S1  UNL     1      -5.189   0.650  -0.655  1.00  0.00           S  
HETATM    3  O2  UNL     1      -4.997  -0.665  -1.355  1.00  0.00           O  
HETATM    4  O3  UNL     1      -6.875   0.839  -0.511  1.00  0.00           O  
HETATM    5  C1  UNL     1      -4.534   0.683   0.969  1.00  0.00           C  
HETATM    6  F1  UNL     1      -5.085  -0.351   1.688  1.00  0.00           F  
HETATM    7  F2  UNL     1      -5.039   1.848   1.574  1.00  0.00           F  
HETATM    8  C2  UNL     1      -3.057   0.777   1.074  1.00  0.00           C  
HETATM    9  F3  UNL     1      -2.744   0.790   2.437  1.00  0.00           F  
HETATM   10  F4  UNL     1      -2.640   1.970   0.486  1.00  0.00           F  
HETATM   11  C3  UNL     1      -2.269  -0.325   0.463  1.00  0.00           C  
HETATM   12  F5  UNL     1      -2.466  -0.481  -0.893  1.00  0.00           F  
HETATM   13  F6  UNL     1      -2.485  -1.541   1.068  1.00  0.00           F  
HETATM   14  C4  UNL     1      -0.780   0.081   0.615  1.00  0.00           C  
HETATM   15  F7  UNL     1      -0.740   1.293  -0.099  1.00  0.00           F  
HETATM   16  F8  UNL     1      -0.586   0.268   1.961  1.00  0.00           F  
HETATM   17  C5  UNL     1       0.098  -0.955   0.009  1.00  0.00           C  
HETATM   18  F9  UNL     1      -0.209  -2.159   0.699  1.00  0.00           F  
HETATM   19  F10 UNL     1      -0.195  -1.125  -1.325  1.00  0.00           F  
HETATM   20  C6  UNL     1       1.574  -0.789   0.218  1.00  0.00           C  
HETATM   21  F11 UNL     1       2.148  -1.884  -0.450  1.00  0.00           F  
HETATM   22  F12 UNL     1       1.838  -1.031   1.559  1.00  0.00           F  
HETATM   23  C7  UNL     1       2.192   0.449  -0.288  1.00  0.00           C  
HETATM   24  F13 UNL     1       1.622   1.590   0.326  1.00  0.00           F  
HETATM   25  F14 UNL     1       1.783   0.588  -1.626  1.00  0.00           F  
HETATM   26  C8  UNL     1       3.661   0.608  -0.147  1.00  0.00           C  
HETATM   27  F15 UNL     1       3.989   0.534   1.215  1.00  0.00           F  
HETATM   28  F16 UNL     1       3.974   1.969  -0.446  1.00  0.00           F  
HETATM   29  C9  UNL     1       4.555  -0.187  -1.011  1.00  0.00           C  
HETATM   30  F17 UNL     1       4.477  -1.550  -0.907  1.00  0.00           F  
HETATM   31  F18 UNL     1       4.325   0.078  -2.377  1.00  0.00           F  
HETATM   32  C10 UNL     1       6.023   0.164  -0.820  1.00  0.00           C  
HETATM   33  F19 UNL     1       6.240   1.511  -1.120  1.00  0.00           F  
HETATM   34  F20 UNL     1       6.802  -0.552  -1.704  1.00  0.00           F  
HETATM   35  F21 UNL     1       6.465  -0.063   0.447  1.00  0.00           F  
HETATM   36  H1  UNL     1      -7.181   0.639   0.403  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3    4    5
CONECT    4   36
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
CONECT   26   27   28   29
CONECT   29   30   31   32
CONECT   32   33   34   35
END

HMDB0246166
     RDKit          3D
Perfluorodecane sulfonic acid
 36 35  0  0  0  0  0  0  0  0999 V2000
   -4.6960    1.8077   -1.4788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1890    0.6498   -0.6550 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.9965   -0.6645   -1.3554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8748    0.8389   -0.5109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5342    0.6825    0.9694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0853   -0.3511    1.6876 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0391    1.8476    1.5740 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0572    0.7774    1.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7436    0.7898    2.4368 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6395    1.9700    0.4860 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2691   -0.3253    0.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4659   -0.4815   -0.8927 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4853   -1.5410    1.0680 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7797    0.0813    0.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7399    1.2933   -0.0987 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5856    0.2675    1.9613 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0976   -0.9546    0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2088   -2.1590    0.6992 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1951   -1.1254   -1.3246 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5736   -0.7893    0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1483   -1.8836   -0.4505 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8380   -1.0308    1.5589 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1920    0.4490   -0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6218    1.5903    0.3262 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7830    0.5882   -1.6261 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6608    0.6079   -0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9891    0.5341    1.2151 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9742    1.9689   -0.4464 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5546   -0.1868   -1.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4773   -1.5497   -0.9069 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3253    0.0785   -2.3765 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0226    0.1641   -0.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2402    1.5109   -1.1200 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8025   -0.5516   -1.7039 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4654   -0.0628    0.4465 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1814    0.6394    0.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
  4 36  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Perfluorodecane sulfonate	Generator
Perfluorodecane sulphonate	Generator
Perfluorodecane sulphonic acid	Generator

Chemical Formula

C₁₀HF₂₁O₃S

Average Molecular Weight

600.14

Monoisotopic Molecular Weight

599.931106489

IUPAC Name

henicosafluorodecane-1-sulfonic acid

Traditional Name

henicosafluorodecane-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)C(F)(F)C(F)(F)C(F)(F)F

InChI Identifier

InChI=1S/C10HF21O3S/c11-1(12,3(15,16)5(19,20)7(23,24)9(27,28)29)2(13,14)4(17,18)6(21,22)8(25,26)10(30,31)35(32,33)34/h(H,32,33,34)

InChI Key

HYWZIAVPBSTISZ-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	4.48	ALOGPS
logP	6.83	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	-3.2	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	10	ChemAxon
Refractivity	60.31 m³·mol⁻¹	ChemAxon
Polarizability	27.19 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	199.198	30932474
DeepCCS	[M-H]-	197.069	30932474
DeepCCS	[M-2H]-	230.309	30932474
DeepCCS	[M+Na]+	205.1	30932474
AllCCS	[M+H]+	196.1	32859911
AllCCS	[M+H-H2O]+	194.6	32859911
AllCCS	[M+NH4]+	197.5	32859911
AllCCS	[M+Na]+	197.9	32859911
AllCCS	[M-H]-	168.8	32859911
AllCCS	[M+Na-2H]-	168.4	32859911
AllCCS	[M+HCOO]-	168.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	19.3889 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.2 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2722.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	629.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	206.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	395.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	365.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	958.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1056.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	178.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1656.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	530.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1281.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	552.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	490.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	638.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	777.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	148.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Perfluorodecane sulfonic 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)C(F)(F)C(F)(F)C(F)(F)F	1327.8	Standard polar	33892256
Perfluorodecane sulfonic 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)C(F)(F)C(F)(F)C(F)(F)F	1096.6	Standard non polar	33892256
Perfluorodecane sulfonic 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)C(F)(F)C(F)(F)C(F)(F)F	1356.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Perfluorodecane sulfonic 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)C(F)(F)C(F)(F)C(F)(F)F	1209.4	Semi standard non polar	33892256
Perfluorodecane sulfonic 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)C(F)(F)C(F)(F)C(F)(F)F	1382.1	Standard non polar	33892256
Perfluorodecane sulfonic 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)C(F)(F)C(F)(F)C(F)(F)F	1515.7	Standard polar	33892256
Perfluorodecane sulfonic 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)C(F)(F)C(F)(F)C(F)(F)F	1324.2	Semi standard non polar	33892256
Perfluorodecane sulfonic 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)C(F)(F)C(F)(F)C(F)(F)F	1610.7	Standard non polar	33892256
Perfluorodecane sulfonic 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)C(F)(F)C(F)(F)C(F)(F)F	1618.2	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Perfluorodecane sulfonic acid 50V, Negative-QTOF	splash10-0002-0000090000-45d021ea3fdc9c1c95d8	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Perfluorodecane sulfonic acid 40V, Negative-QTOF	splash10-0002-0000090000-5374258d8ec4374e4fcc	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Perfluorodecane sulfonic acid 30V, Negative-QTOF	splash10-0002-0000090000-4830b58cd395a8cbc8e3	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Perfluorodecane sulfonic acid 10V, Negative-QTOF	splash10-0002-0000090000-87d2353ce5b03ceda179	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Perfluorodecane sulfonic acid 20V, Negative-QTOF	splash10-0002-0000090000-2056bb2e8ce0567364c6	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perfluorodecane sulfonic acid 10V, Positive-QTOF	splash10-00lr-0811094000-c99bd2eb1448350a202e	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perfluorodecane sulfonic acid 20V, Positive-QTOF	splash10-0fsi-0000093000-587903915002bec2cde9	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perfluorodecane sulfonic acid 40V, Positive-QTOF	splash10-0gb9-0910000000-4015061601666bc2253c	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perfluorodecane sulfonic acid 10V, Negative-QTOF	splash10-014i-0697000000-e4043212fc5d73d61bc3	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perfluorodecane sulfonic acid 20V, Negative-QTOF	splash10-00kb-7000090000-54fabe581a10ae73930f	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perfluorodecane sulfonic acid 40V, Negative-QTOF	splash10-014i-0729800000-6d1ec9c620cae9d6cba7	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perfluorodecane sulfonic acid 10V, Positive-QTOF	splash10-0udi-0000009000-4e8cf16e0e1c04731927	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perfluorodecane sulfonic acid 20V, Positive-QTOF	splash10-0udi-0000009000-4e8cf16e0e1c04731927	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perfluorodecane sulfonic acid 40V, Positive-QTOF	splash10-0fsi-1200392000-27818b96426691e570db	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perfluorodecane sulfonic acid 10V, Negative-QTOF	splash10-0002-0000090000-1767bb6d43a106cdc318	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perfluorodecane sulfonic acid 20V, Negative-QTOF	splash10-0002-0000090000-1767bb6d43a106cdc318	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perfluorodecane sulfonic acid 40V, Negative-QTOF	splash10-0002-0000090000-1767bb6d43a106cdc318	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

60955

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

67636

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 Perfluorodecane sulfonic acid (HMDB0246166)

MOL for HMDB0246166 (Perfluorodecane sulfonic acid)

3D MOL for HMDB0246166 (Perfluorodecane sulfonic acid)

3D SDF for HMDB0246166 (Perfluorodecane sulfonic acid)

3D-SDF for HMDB0246166 (Perfluorodecane sulfonic acid)

PDB for HMDB0246166 (Perfluorodecane sulfonic acid)

3D PDB for HMDB0246166 (Perfluorodecane sulfonic acid)

SMILES for HMDB0246166 (Perfluorodecane sulfonic acid)

INCHI for HMDB0246166 (Perfluorodecane sulfonic acid)

Structure for HMDB0246166 (Perfluorodecane sulfonic acid)

3D Structure for HMDB0246166 (Perfluorodecane sulfonic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra