Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 16:41:36 UTC

Update Date

2021-09-26 23:11:55 UTC

HMDB ID

HMDB0256334

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Perfluorotetradecanoic acid

Description

heptacosafluorotetradecanoic acid belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Based on a literature review very few articles have been published on heptacosafluorotetradecanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Perfluorotetradecanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Perfluorotetradecanoic 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


  Mrv1572004191603262D          

 43 42  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.3020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    1.8414    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.0164    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    2.5559    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.7309    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    3.2704    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.4454    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    3.9849    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    3.1599    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855    4.6993    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    3.8743    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    5.4138    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    4.5888    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4105    6.1283    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    5.3033    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230    6.8427    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    6.0177    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    7.5572    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    6.7322    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6480    8.2717    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    7.4467    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0605    8.9862    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    8.1612    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6000   10.0026    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    9.7006    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    8.8756    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15  2  1  0  0  0  0
 16  2  1  0  0  0  0
 17  3  1  0  0  0  0
 18  3  1  0  0  0  0
 19  4  1  0  0  0  0
 20  4  1  0  0  0  0
 21  5  1  0  0  0  0
 22  5  1  0  0  0  0
 23  6  1  0  0  0  0
 24  6  1  0  0  0  0
 25  7  1  0  0  0  0
 26  7  1  0  0  0  0
 27  8  1  0  0  0  0
 28  8  1  0  0  0  0
 29  9  1  0  0  0  0
 30  9  1  0  0  0  0
 31 10  1  0  0  0  0
 32 10  1  0  0  0  0
 33 11  1  0  0  0  0
 34 11  1  0  0  0  0
 35 12  1  0  0  0  0
 36 12  1  0  0  0  0
 37 13  1  0  0  0  0
 38 13  1  0  0  0  0
 39 14  1  0  0  0  0
 40 14  1  0  0  0  0
 41 14  1  0  0  0  0
 42  1  2  0  0  0  0
 43  1  1  0  0  0  0
M  END

HMDB0256334
     RDKit          3D
Perfluorotetradecanoic acid
 44 43  0  0  0  0  0  0  0  0999 V2000
   -4.9853    2.0832   -1.7192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5027    1.6929   -0.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7397    1.1209   -0.6851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8094    1.8320    0.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6751    2.5907    1.4959 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6919    2.6010    0.5619 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6173    0.5165    1.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9098    0.0004    1.5709 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1094    0.7583    2.6013 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8413   -0.4429    0.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4743   -0.6986   -0.6828 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9434   -1.7020    1.1976 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3712   -0.1753    0.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8621   -0.1533    1.6505 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2125    0.9528   -0.3580 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8521   -1.3734   -0.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5780   -1.3862   -1.5963 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2346   -2.4931    0.2894 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092   -1.3816   -0.7453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2273   -0.2248   -1.5356 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1526   -2.4308   -1.5952 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5620   -1.3820    0.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2403   -2.5532    1.1262 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -0.3488    1.2048 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9956   -1.6592   -0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9553   -2.9363   -0.6553 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7191   -1.9733    1.1149 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6427   -0.7375   -0.9391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9852   -0.6588   -2.1442 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8679   -1.3787   -1.3746 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0456    0.6252   -0.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6127    1.2192   -1.6919 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9008    1.4314   -0.3611 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9185    0.9011    0.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0503    2.3183    0.5649 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2673    0.7514    1.8212 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3045    0.4061    0.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4475   -0.9735    0.5559 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8987    0.7211    1.8794 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2864    0.9613   -0.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9754    0.7310   -1.6825 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5001    0.3292   -0.1297 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4404    2.3332   -0.2314 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0005    0.1859   -0.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  4  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 10 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
 19 20  1  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
 37 38  1  0
 37 39  1  0
 37 40  1  0
 40 41  1  0
 40 42  1  0
 40 43  1  0
  3 44  1  0
M  END


  Mrv1572004191603262D          

 43 42  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.3020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    1.8414    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.0164    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    2.5559    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.7309    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    3.2704    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.4454    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    3.9849    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    3.1599    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855    4.6993    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    3.8743    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    5.4138    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    4.5888    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4105    6.1283    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    5.3033    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230    6.8427    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    6.0177    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    7.5572    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    6.7322    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6480    8.2717    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    7.4467    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0605    8.9862    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    8.1612    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6000   10.0026    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    9.7006    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    8.8756    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15  2  1  0  0  0  0
 16  2  1  0  0  0  0
 17  3  1  0  0  0  0
 18  3  1  0  0  0  0
 19  4  1  0  0  0  0
 20  4  1  0  0  0  0
 21  5  1  0  0  0  0
 22  5  1  0  0  0  0
 23  6  1  0  0  0  0
 24  6  1  0  0  0  0
 25  7  1  0  0  0  0
 26  7  1  0  0  0  0
 27  8  1  0  0  0  0
 28  8  1  0  0  0  0
 29  9  1  0  0  0  0
 30  9  1  0  0  0  0
 31 10  1  0  0  0  0
 32 10  1  0  0  0  0
 33 11  1  0  0  0  0
 34 11  1  0  0  0  0
 35 12  1  0  0  0  0
 36 12  1  0  0  0  0
 37 13  1  0  0  0  0
 38 13  1  0  0  0  0
 39 14  1  0  0  0  0
 40 14  1  0  0  0  0
 41 14  1  0  0  0  0
 42  1  2  0  0  0  0
 43  1  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256334

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C14HF27O2/c15-2(16,1(42)43)3(17,18)4(19,20)5(21,22)6(23,24)7(25,26)8(27,28)9(29,30)10(31,32)11(33,34)12(35,36)13(37,38)14(39,40)41/h(H,42,43)

> <INCHI_KEY>
RUDINRUXCKIXAJ-UHFFFAOYSA-N

> <FORMULA>
C14HF27O2

> <MOLECULAR_WEIGHT>
714.117

> <EXACT_MASS>
713.954539673

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
31.490530297652654

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
heptacosafluorotetradecanoic acid

> <ALOGPS_LOGP>
5.95

> <JCHEM_LOGP>
9.316695496000001

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-5.197862535235779

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
69.66990000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptacosafluorotetradecanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256334
     RDKit          3D
Perfluorotetradecanoic acid
 44 43  0  0  0  0  0  0  0  0999 V2000
   -4.9853    2.0832   -1.7192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5027    1.6929   -0.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7397    1.1209   -0.6851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8094    1.8320    0.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6751    2.5907    1.4959 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6919    2.6010    0.5619 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6173    0.5165    1.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9098    0.0004    1.5709 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1094    0.7583    2.6013 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8413   -0.4429    0.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4743   -0.6986   -0.6828 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9434   -1.7020    1.1976 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3712   -0.1753    0.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8621   -0.1533    1.6505 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2125    0.9528   -0.3580 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8521   -1.3734   -0.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5780   -1.3862   -1.5963 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2346   -2.4931    0.2894 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092   -1.3816   -0.7453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2273   -0.2248   -1.5356 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1526   -2.4308   -1.5952 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5620   -1.3820    0.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2403   -2.5532    1.1262 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -0.3488    1.2048 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9956   -1.6592   -0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9553   -2.9363   -0.6553 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7191   -1.9733    1.1149 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6427   -0.7375   -0.9391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9852   -0.6588   -2.1442 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8679   -1.3787   -1.3746 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0456    0.6252   -0.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6127    1.2192   -1.6919 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9008    1.4314   -0.3611 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9185    0.9011    0.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0503    2.3183    0.5649 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2673    0.7514    1.8212 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3045    0.4061    0.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4475   -0.9735    0.5559 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8987    0.7211    1.8794 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2864    0.9613   -0.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9754    0.7310   -1.6825 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5001    0.3292   -0.1297 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4404    2.3332   -0.2314 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0005    0.1859   -0.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  4  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 10 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
 19 20  1  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
 37 38  1  0
 37 39  1  0
 37 40  1  0
 40 41  1  0
 40 42  1  0
 40 43  1  0
  3 44  1  0
M  END

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.080   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.850   4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.620   5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.390   6.668   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.160   8.002   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.930   9.336   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.700  10.669   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.470  12.003   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.240  13.337   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.010  14.670   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.780  16.004   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.550  17.338   0.000  0.00  0.00           C+0
HETATM   15  F   UNK     0       0.976   2.104   0.000  0.00  0.00           F+0
HETATM   16  F   UNK     0       3.644   0.564   0.000  0.00  0.00           F+0
HETATM   17  F   UNK     0       1.746   3.437   0.000  0.00  0.00           F+0
HETATM   18  F   UNK     0       4.414   1.897   0.000  0.00  0.00           F+0
HETATM   19  F   UNK     0       2.516   4.771   0.000  0.00  0.00           F+0
HETATM   20  F   UNK     0       5.184   3.231   0.000  0.00  0.00           F+0
HETATM   21  F   UNK     0       3.286   6.105   0.000  0.00  0.00           F+0
HETATM   22  F   UNK     0       5.954   4.565   0.000  0.00  0.00           F+0
HETATM   23  F   UNK     0       4.056   7.438   0.000  0.00  0.00           F+0
HETATM   24  F   UNK     0       6.724   5.898   0.000  0.00  0.00           F+0
HETATM   25  F   UNK     0       4.826   8.772   0.000  0.00  0.00           F+0
HETATM   26  F   UNK     0       7.494   7.232   0.000  0.00  0.00           F+0
HETATM   27  F   UNK     0       5.596  10.106   0.000  0.00  0.00           F+0
HETATM   28  F   UNK     0       8.264   8.566   0.000  0.00  0.00           F+0
HETATM   29  F   UNK     0       6.366  11.439   0.000  0.00  0.00           F+0
HETATM   30  F   UNK     0       9.034   9.899   0.000  0.00  0.00           F+0
HETATM   31  F   UNK     0       7.136  12.773   0.000  0.00  0.00           F+0
HETATM   32  F   UNK     0       9.804  11.233   0.000  0.00  0.00           F+0
HETATM   33  F   UNK     0       7.906  14.107   0.000  0.00  0.00           F+0
HETATM   34  F   UNK     0      10.574  12.567   0.000  0.00  0.00           F+0
HETATM   35  F   UNK     0       8.676  15.440   0.000  0.00  0.00           F+0
HETATM   36  F   UNK     0      11.344  13.900   0.000  0.00  0.00           F+0
HETATM   37  F   UNK     0       9.446  16.774   0.000  0.00  0.00           F+0
HETATM   38  F   UNK     0      12.114  15.234   0.000  0.00  0.00           F+0
HETATM   39  F   UNK     0      12.320  18.672   0.000  0.00  0.00           F+0
HETATM   40  F   UNK     0      10.216  18.108   0.000  0.00  0.00           F+0
HETATM   41  F   UNK     0      12.884  16.568   0.000  0.00  0.00           F+0
HETATM   42  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2   42   43                                                  
CONECT    2    1    3   15   16                                             
CONECT    3    2    4   17   18                                             
CONECT    4    3    5   19   20                                             
CONECT    5    4    6   21   22                                             
CONECT    6    5    7   23   24                                             
CONECT    7    6    8   25   26                                             
CONECT    8    7    9   27   28                                             
CONECT    9    8   10   29   30                                             
CONECT   10    9   11   31   32                                             
CONECT   11   10   12   33   34                                             
CONECT   12   11   13   35   36                                             
CONECT   13   12   14   37   38                                             
CONECT   14   13   39   40   41                                             
CONECT   15    2                                                            
CONECT   16    2                                                            
CONECT   17    3                                                            
CONECT   18    3                                                            
CONECT   19    4                                                            
CONECT   20    4                                                            
CONECT   21    5                                                            
CONECT   22    5                                                            
CONECT   23    6                                                            
CONECT   24    6                                                            
CONECT   25    7                                                            
CONECT   26    7                                                            
CONECT   27    8                                                            
CONECT   28    8                                                            
CONECT   29    9                                                            
CONECT   30    9                                                            
CONECT   31   10                                                            
CONECT   32   10                                                            
CONECT   33   11                                                            
CONECT   34   11                                                            
CONECT   35   12                                                            
CONECT   36   12                                                            
CONECT   37   13                                                            
CONECT   38   13                                                            
CONECT   39   14                                                            
CONECT   40   14                                                            
CONECT   41   14                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   84    0
END

COMPND    HMDB0256334
HETATM    1  O1  UNL     1      -4.985   2.083  -1.719  1.00  0.00           O  
HETATM    2  C1  UNL     1      -5.503   1.693  -0.652  1.00  0.00           C  
HETATM    3  O2  UNL     1      -6.740   1.121  -0.685  1.00  0.00           O  
HETATM    4  C2  UNL     1      -4.809   1.832   0.666  1.00  0.00           C  
HETATM    5  F1  UNL     1      -5.675   2.591   1.496  1.00  0.00           F  
HETATM    6  F2  UNL     1      -3.692   2.601   0.562  1.00  0.00           F  
HETATM    7  C3  UNL     1      -4.617   0.517   1.354  1.00  0.00           C  
HETATM    8  F3  UNL     1      -5.910   0.000   1.571  1.00  0.00           F  
HETATM    9  F4  UNL     1      -4.109   0.758   2.601  1.00  0.00           F  
HETATM   10  C4  UNL     1      -3.841  -0.443   0.543  1.00  0.00           C  
HETATM   11  F5  UNL     1      -4.474  -0.699  -0.683  1.00  0.00           F  
HETATM   12  F6  UNL     1      -3.943  -1.702   1.198  1.00  0.00           F  
HETATM   13  C5  UNL     1      -2.371  -0.175   0.363  1.00  0.00           C  
HETATM   14  F7  UNL     1      -1.862  -0.153   1.651  1.00  0.00           F  
HETATM   15  F8  UNL     1      -2.213   0.953  -0.358  1.00  0.00           F  
HETATM   16  C6  UNL     1      -1.852  -1.373  -0.405  1.00  0.00           C  
HETATM   17  F9  UNL     1      -2.578  -1.386  -1.596  1.00  0.00           F  
HETATM   18  F10 UNL     1      -2.235  -2.493   0.289  1.00  0.00           F  
HETATM   19  C7  UNL     1      -0.409  -1.382  -0.745  1.00  0.00           C  
HETATM   20  F11 UNL     1      -0.227  -0.225  -1.536  1.00  0.00           F  
HETATM   21  F12 UNL     1      -0.153  -2.431  -1.595  1.00  0.00           F  
HETATM   22  C8  UNL     1       0.562  -1.382   0.343  1.00  0.00           C  
HETATM   23  F13 UNL     1       0.240  -2.553   1.126  1.00  0.00           F  
HETATM   24  F14 UNL     1       0.584  -0.349   1.205  1.00  0.00           F  
HETATM   25  C9  UNL     1       1.996  -1.659  -0.048  1.00  0.00           C  
HETATM   26  F15 UNL     1       1.955  -2.936  -0.655  1.00  0.00           F  
HETATM   27  F16 UNL     1       2.719  -1.973   1.115  1.00  0.00           F  
HETATM   28  C10 UNL     1       2.643  -0.737  -0.939  1.00  0.00           C  
HETATM   29  F17 UNL     1       1.985  -0.659  -2.144  1.00  0.00           F  
HETATM   30  F18 UNL     1       3.868  -1.379  -1.375  1.00  0.00           F  
HETATM   31  C11 UNL     1       3.046   0.625  -0.562  1.00  0.00           C  
HETATM   32  F19 UNL     1       3.613   1.219  -1.692  1.00  0.00           F  
HETATM   33  F20 UNL     1       1.901   1.431  -0.361  1.00  0.00           F  
HETATM   34  C12 UNL     1       3.918   0.901   0.572  1.00  0.00           C  
HETATM   35  F21 UNL     1       4.050   2.318   0.565  1.00  0.00           F  
HETATM   36  F22 UNL     1       3.267   0.751   1.821  1.00  0.00           F  
HETATM   37  C13 UNL     1       5.305   0.406   0.622  1.00  0.00           C  
HETATM   38  F23 UNL     1       5.447  -0.974   0.556  1.00  0.00           F  
HETATM   39  F24 UNL     1       5.899   0.721   1.879  1.00  0.00           F  
HETATM   40  C14 UNL     1       6.286   0.961  -0.368  1.00  0.00           C  
HETATM   41  F25 UNL     1       5.975   0.731  -1.683  1.00  0.00           F  
HETATM   42  F26 UNL     1       7.500   0.329  -0.130  1.00  0.00           F  
HETATM   43  F27 UNL     1       6.440   2.333  -0.231  1.00  0.00           F  
HETATM   44  H1  UNL     1      -7.001   0.186  -0.433  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   44
CONECT    4    5    6    7
CONECT    7    8    9   10
CONECT   10   11   12   13
CONECT   13   14   15   16
CONECT   16   17   18   19
CONECT   19   20   21   22
CONECT   22   23   24   25
CONECT   25   26   27   28
CONECT   28   29   30   31
CONECT   31   32   33   34
CONECT   34   35   36   37
CONECT   37   38   39   40
CONECT   40   41   42   43
END

HMDB0256334
     RDKit          3D
Perfluorotetradecanoic acid
 44 43  0  0  0  0  0  0  0  0999 V2000
   -4.9853    2.0832   -1.7192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5027    1.6929   -0.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7397    1.1209   -0.6851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8094    1.8320    0.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6751    2.5907    1.4959 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6919    2.6010    0.5619 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6173    0.5165    1.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9098    0.0004    1.5709 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1094    0.7583    2.6013 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8413   -0.4429    0.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4743   -0.6986   -0.6828 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9434   -1.7020    1.1976 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3712   -0.1753    0.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8621   -0.1533    1.6505 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2125    0.9528   -0.3580 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8521   -1.3734   -0.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5780   -1.3862   -1.5963 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2346   -2.4931    0.2894 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092   -1.3816   -0.7453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2273   -0.2248   -1.5356 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1526   -2.4308   -1.5952 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5620   -1.3820    0.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2403   -2.5532    1.1262 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -0.3488    1.2048 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9956   -1.6592   -0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9553   -2.9363   -0.6553 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7191   -1.9733    1.1149 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6427   -0.7375   -0.9391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9852   -0.6588   -2.1442 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8679   -1.3787   -1.3746 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0456    0.6252   -0.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6127    1.2192   -1.6919 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9008    1.4314   -0.3611 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9185    0.9011    0.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0503    2.3183    0.5649 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2673    0.7514    1.8212 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3045    0.4061    0.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4475   -0.9735    0.5559 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8987    0.7211    1.8794 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2864    0.9613   -0.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9754    0.7310   -1.6825 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5001    0.3292   -0.1297 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4404    2.3332   -0.2314 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0005    0.1859   -0.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  4  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 10 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
 19 20  1  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
 37 38  1  0
 37 39  1  0
 37 40  1  0
 40 41  1  0
 40 42  1  0
 40 43  1  0
  3 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Heptacosafluorotetradecanoate	Generator
Perfluorotetradecanoate	Generator

Chemical Formula

C₁₄HF₂₇O₂

Average Molecular Weight

714.117

Monoisotopic Molecular Weight

713.954539673

IUPAC Name

heptacosafluorotetradecanoic acid

Traditional Name

heptacosafluorotetradecanoic acid

CAS Registry Number

Not Available

SMILES

OC(=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)C(F)(F)C(F)(F)C(F)(F)F

InChI Identifier

InChI=1S/C14HF27O2/c15-2(16,1(42)43)3(17,18)4(19,20)5(21,22)6(23,24)7(25,26)8(27,28)9(29,30)10(31,32)11(33,34)12(35,36)13(37,38)14(39,40)41/h(H,42,43)

InChI Key

RUDINRUXCKIXAJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

Long-chain fatty acid
Perfluoroalkyl carboxylic acid or derivatives
Halogenated fatty acid
Alpha-halocarboxylic acid
Alpha-halocarboxylic acid or derivatives
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organofluoride
Organohalogen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Alkyl fluoride
Alkyl halide
Organooxygen compound
Hydrocarbon derivative
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)

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	5.95	ALOGPS
logP	9.32	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	-5.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	69.67 m³·mol⁻¹	ChemAxon
Polarizability	31.49 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]+	216.147	30932474
DeepCCS	[M-H]-	214.322	30932474
DeepCCS	[M-2H]-	247.741	30932474
DeepCCS	[M+Na]+	221.815	30932474
AllCCS	[M+H]+	213.4	32859911
AllCCS	[M+H-H2O]+	212.4	32859911
AllCCS	[M+NH4]+	214.3	32859911
AllCCS	[M+Na]+	214.6	32859911
AllCCS	[M-H]-	179.3	32859911
AllCCS	[M+Na-2H]-	179.7	32859911
AllCCS	[M+HCOO]-	180.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Perfluorotetradecanoic acid	OC(=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)C(F)(F)C(F)(F)C(F)(F)F	1234.0	Standard polar	33892256
Perfluorotetradecanoic acid	OC(=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)C(F)(F)C(F)(F)C(F)(F)F	1226.9	Standard non polar	33892256
Perfluorotetradecanoic acid	OC(=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)C(F)(F)C(F)(F)C(F)(F)F	1240.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Perfluorotetradecanoic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Perfluorotetradecanoic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Perfluorotetradecanoic acid 10V, Negative-QTOF	splash10-02t9-0000009600-0cfca96ab1b86c166892	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Perfluorotetradecanoic acid 20V, Negative-QTOF	splash10-014i-0000009000-92ff6119c4e2226b7cce	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Perfluorotetradecanoic acid 40V, Negative-QTOF	splash10-014i-0930000000-121bae17f4ae89bfbe35	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Perfluorotetradecanoic acid 30V, Negative-QTOF	splash10-014i-0693101000-a2fac70e37af5fdcb63d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Perfluorotetradecanoic acid 30V, Negative-QTOF	splash10-014i-0695100000-508600f7dadfc7fff0b3	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Perfluorotetradecanoic acid 40V, Negative-QTOF	splash10-014i-0941000000-42eb847fcbfdc8723980	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Perfluorotetradecanoic acid 20V, Negative-QTOF	splash10-014i-0156309000-75ffaf0efa936513a842	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Perfluorotetradecanoic acid 10V, Negative-QTOF	splash10-014i-0000009100-287122588462bde27158	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Perfluorotetradecanoic acid 40V, Positive-QTOF	splash10-014i-0941000000-05cc37f938af5146496e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Perfluorotetradecanoic acid 50V, Negative-QTOF	splash10-014i-0910000000-ac19c57bf1759fc09f97	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perfluorotetradecanoic acid 10V, Positive-QTOF	splash10-03di-0000000900-ea885a8fe1a5ec669423	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perfluorotetradecanoic acid 20V, Positive-QTOF	splash10-03di-0000000900-1fbf35124ec6d4e0a725	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perfluorotetradecanoic acid 40V, Positive-QTOF	splash10-0udl-9800005000-f3af60ed7520739856db	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perfluorotetradecanoic acid 10V, Negative-QTOF	splash10-03xr-0000005900-e8e63caf835108f53c20	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perfluorotetradecanoic acid 20V, Negative-QTOF	splash10-03di-0000000900-6ee0e960577877ddeb89	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perfluorotetradecanoic acid 40V, Negative-QTOF	splash10-014i-0000079100-51ec2a433946c2c75429	2016-08-03	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

61139

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 Perfluorotetradecanoic acid (HMDB0256334)

MOL for HMDB0256334 (Perfluorotetradecanoic acid)

3D MOL for HMDB0256334 (Perfluorotetradecanoic acid)

3D SDF for HMDB0256334 (Perfluorotetradecanoic acid)

3D-SDF for HMDB0256334 (Perfluorotetradecanoic acid)

PDB for HMDB0256334 (Perfluorotetradecanoic acid)

3D PDB for HMDB0256334 (Perfluorotetradecanoic acid)

SMILES for HMDB0256334 (Perfluorotetradecanoic acid)

INCHI for HMDB0256334 (Perfluorotetradecanoic acid)

Structure for HMDB0256334 (Perfluorotetradecanoic acid)

3D Structure for HMDB0256334 (Perfluorotetradecanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra