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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 16:40:13 UTC

Update Date

2021-09-26 23:11:52 UTC

HMDB ID

HMDB0256312

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Perfluoro-15-crown-5

Description

icosafluoro-1,4,7,10,13-pentaoxacyclopentadecane belongs to the class of organic compounds known as oxacyclic compounds. These are organic compounds containing an heterocycle with at least one oxygen atom linked to a ring carbon. Based on a literature review very few articles have been published on icosafluoro-1,4,7,10,13-pentaoxacyclopentadecane. This compound has been identified in human blood as reported by (PMID: 31557052 ). Perfluoro-15-crown-5 is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Perfluoro-15-crown-5 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


  Mrv1652309112118402D          

 35 35  0  0  0  0            999 V2000
    2.2994   -1.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0445   -0.8860    0.0000 C   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
    0.8250   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2195   -0.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4744   -1.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9224   -2.2837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0086   -3.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3412   -3.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -3.2536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1662   -3.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8336   -3.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7474   -2.2837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3415   -3.7543    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6566   -3.0466    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8571   -4.3540    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6275   -4.2731    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8025   -4.2731    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0321   -4.3540    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8316   -3.0466    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5165   -3.7543    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2675   -1.4432    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1064   -2.2009    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4191   -0.0855    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9947   -0.6038    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0288    0.8245    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6996    0.4372    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    0.4372    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8538    0.8245    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8197   -0.6038    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2441   -0.0855    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0925   -1.4432    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9314   -2.2009    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  1 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  2 32  1  0  0  0  0
  2 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
M  END

HMDB0256312
     RDKit          3D
Perfluoro-15-crown-5
 35 35  0  0  0  0  0  0  0  0999 V2000
    3.1604    2.4979   -0.4383 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6148    1.5431    0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0992    1.6636    1.6888 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365    1.5937    0.4533 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7008    2.7922    0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8385    3.7096    1.0733 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3173    3.2830   -1.1005 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7620    2.6049   -0.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4175    3.7596    0.0795 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9094    2.4667   -1.6746 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3366    1.5526    0.3677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6698    1.4737    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4935    1.9802    0.9806 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9329    2.1475   -1.1744 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0110   -0.0155   -0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0276   -0.1905   -1.0702 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4927   -0.4567    1.0727 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8714   -0.6466   -0.5560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8580   -2.0201   -0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1990   -2.3311    0.0034 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5374   -2.7707   -1.3903 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0625   -2.3679    0.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2293   -1.3302    1.8578 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6846   -3.4745    1.5310 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2317   -2.6369    0.8019 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9417   -2.3657   -0.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0486   -3.5173   -1.0729 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5632   -1.3550   -1.0954 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3888   -2.0488    0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7922   -2.8897    1.1606 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2235   -2.0998   -0.9485 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3601   -0.7612    0.6538 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9936    0.1689   -0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6306    0.0893   -1.4730 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3542   -0.0484   -0.0863 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  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
 12 13  1  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 18 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
 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
 33 34  1  0
 33 35  1  0
 33  2  1  0
M  END


  Mrv1652309112118402D          

 35 35  0  0  0  0            999 V2000
    2.2994   -1.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0445   -0.8860    0.0000 C   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
    0.8250   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2195   -0.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4744   -1.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9224   -2.2837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0086   -3.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3412   -3.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -3.2536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1662   -3.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8336   -3.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7474   -2.2837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3415   -3.7543    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6566   -3.0466    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8571   -4.3540    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6275   -4.2731    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8025   -4.2731    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0321   -4.3540    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8316   -3.0466    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5165   -3.7543    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2675   -1.4432    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1064   -2.2009    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4191   -0.0855    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9947   -0.6038    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0288    0.8245    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6996    0.4372    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    0.4372    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8538    0.8245    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8197   -0.6038    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2441   -0.0855    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0925   -1.4432    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9314   -2.2009    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  1 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  2 32  1  0  0  0  0
  2 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256312

> <DATABASE_NAME>
hmdb

> <SMILES>
FC1(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC1(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C10F20O5/c11-1(12)2(13,14)32-5(19,20)6(21,22)34-9(27,28)10(29,30)35-8(25,26)7(23,24)33-4(17,18)3(15,16)31-1

> <INCHI_KEY>
CAKZCCWLOCDNJK-UHFFFAOYSA-N

> <FORMULA>
C10F20O5

> <MOLECULAR_WEIGHT>
580.073

> <EXACT_MASS>
579.94263636

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
25.406332076422093

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
icosafluoro-1,4,7,10,13-pentaoxacyclopentadecane

> <ALOGPS_LOGP>
6.26

> <JCHEM_LOGP>
8.246509431666667

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.370699962586091

> <JCHEM_POLAR_SURFACE_AREA>
46.150000000000006

> <JCHEM_REFRACTIVITY>
60.86849999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
icosafluoro-1,4,7,10,13-pentaoxacyclopentadecane

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256312
     RDKit          3D
Perfluoro-15-crown-5
 35 35  0  0  0  0  0  0  0  0999 V2000
    3.1604    2.4979   -0.4383 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6148    1.5431    0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0992    1.6636    1.6888 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365    1.5937    0.4533 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7008    2.7922    0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8385    3.7096    1.0733 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3173    3.2830   -1.1005 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7620    2.6049   -0.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4175    3.7596    0.0795 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9094    2.4667   -1.6746 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3366    1.5526    0.3677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6698    1.4737    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4935    1.9802    0.9806 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9329    2.1475   -1.1744 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0110   -0.0155   -0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0276   -0.1905   -1.0702 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4927   -0.4567    1.0727 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8714   -0.6466   -0.5560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8580   -2.0201   -0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1990   -2.3311    0.0034 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5374   -2.7707   -1.3903 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0625   -2.3679    0.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2293   -1.3302    1.8578 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6846   -3.4745    1.5310 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2317   -2.6369    0.8019 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9417   -2.3657   -0.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0486   -3.5173   -1.0729 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5632   -1.3550   -1.0954 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3888   -2.0488    0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7922   -2.8897    1.1606 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2235   -2.0998   -0.9485 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3601   -0.7612    0.6538 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9936    0.1689   -0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6306    0.0893   -1.4730 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3542   -0.0484   -0.0863 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  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
 12 13  1  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 18 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
 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
 33 34  1  0
 33 35  1  0
 33  2  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       4.292  -3.118   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.816  -1.654   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.540  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.770  -1.334   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.276  -1.654   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.752  -3.118   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.722  -4.263   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.883  -5.794   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.637  -6.700   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.770  -6.073   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.177  -6.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.423  -5.794   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.262  -4.263   0.000  0.00  0.00           O+0
HETATM   16  F   UNK     0       4.371  -7.008   0.000  0.00  0.00           F+0
HETATM   17  F   UNK     0       4.959  -5.687   0.000  0.00  0.00           F+0
HETATM   18  F   UNK     0       1.600  -8.128   0.000  0.00  0.00           F+0
HETATM   19  F   UNK     0       3.038  -7.976   0.000  0.00  0.00           F+0
HETATM   20  F   UNK     0      -1.498  -7.976   0.000  0.00  0.00           F+0
HETATM   21  F   UNK     0      -0.060  -8.128   0.000  0.00  0.00           F+0
HETATM   22  F   UNK     0      -3.419  -5.687   0.000  0.00  0.00           F+0
HETATM   23  F   UNK     0      -2.831  -7.008   0.000  0.00  0.00           F+0
HETATM   24  F   UNK     0      -4.233  -2.694   0.000  0.00  0.00           F+0
HETATM   25  F   UNK     0      -3.932  -4.108   0.000  0.00  0.00           F+0
HETATM   26  F   UNK     0      -2.649  -0.160   0.000  0.00  0.00           F+0
HETATM   27  F   UNK     0      -3.723  -1.127   0.000  0.00  0.00           F+0
HETATM   28  F   UNK     0      -0.054   1.539   0.000  0.00  0.00           F+0
HETATM   29  F   UNK     0      -1.306   0.816   0.000  0.00  0.00           F+0
HETATM   30  F   UNK     0       2.846   0.816   0.000  0.00  0.00           F+0
HETATM   31  F   UNK     0       1.594   1.539   0.000  0.00  0.00           F+0
HETATM   32  F   UNK     0       5.263  -1.127   0.000  0.00  0.00           F+0
HETATM   33  F   UNK     0       4.189  -0.160   0.000  0.00  0.00           F+0
HETATM   34  F   UNK     0       5.773  -2.694   0.000  0.00  0.00           F+0
HETATM   35  F   UNK     0       5.472  -4.108   0.000  0.00  0.00           F+0
CONECT    1    2   15   34   35                                             
CONECT    2    1    3   32   33                                             
CONECT    3    2    4                                                       
CONECT    4    3    5   30   31                                             
CONECT    5    4    6   28   29                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   26   27                                             
CONECT    8    7    9   24   25                                             
CONECT    9    8   10                                                       
CONECT   10    9   11   22   23                                             
CONECT   11   10   12   20   21                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   18   19                                             
CONECT   14   13   15   16   17                                             
CONECT   15   14    1                                                       
CONECT   16   14                                                            
CONECT   17   14                                                            
CONECT   18   13                                                            
CONECT   19   13                                                            
CONECT   20   11                                                            
CONECT   21   11                                                            
CONECT   22   10                                                            
CONECT   23   10                                                            
CONECT   24    8                                                            
CONECT   25    8                                                            
CONECT   26    7                                                            
CONECT   27    7                                                            
CONECT   28    5                                                            
CONECT   29    5                                                            
CONECT   30    4                                                            
CONECT   31    4                                                            
CONECT   32    2                                                            
CONECT   33    2                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   70    0
END

COMPND    HMDB0256312
HETATM    1  F1  UNL     1       3.160   2.498  -0.438  1.00  0.00           F  
HETATM    2  C1  UNL     1       2.615   1.543   0.385  1.00  0.00           C  
HETATM    3  F2  UNL     1       3.099   1.664   1.689  1.00  0.00           F  
HETATM    4  O1  UNL     1       1.236   1.594   0.453  1.00  0.00           O  
HETATM    5  C2  UNL     1       0.701   2.792   0.035  1.00  0.00           C  
HETATM    6  F3  UNL     1       0.838   3.710   1.073  1.00  0.00           F  
HETATM    7  F4  UNL     1       1.317   3.283  -1.101  1.00  0.00           F  
HETATM    8  C3  UNL     1      -0.762   2.605  -0.308  1.00  0.00           C  
HETATM    9  F5  UNL     1      -1.418   3.760   0.080  1.00  0.00           F  
HETATM   10  F6  UNL     1      -0.909   2.467  -1.675  1.00  0.00           F  
HETATM   11  O2  UNL     1      -1.337   1.553   0.368  1.00  0.00           O  
HETATM   12  C4  UNL     1      -2.670   1.474   0.012  1.00  0.00           C  
HETATM   13  F7  UNL     1      -3.493   1.980   0.981  1.00  0.00           F  
HETATM   14  F8  UNL     1      -2.933   2.148  -1.174  1.00  0.00           F  
HETATM   15  C5  UNL     1      -3.011  -0.015  -0.133  1.00  0.00           C  
HETATM   16  F9  UNL     1      -4.028  -0.190  -1.070  1.00  0.00           F  
HETATM   17  F10 UNL     1      -3.493  -0.457   1.073  1.00  0.00           F  
HETATM   18  O3  UNL     1      -1.871  -0.647  -0.556  1.00  0.00           O  
HETATM   19  C6  UNL     1      -1.858  -2.020  -0.273  1.00  0.00           C  
HETATM   20  F11 UNL     1      -3.199  -2.331   0.003  1.00  0.00           F  
HETATM   21  F12 UNL     1      -1.537  -2.771  -1.390  1.00  0.00           F  
HETATM   22  C7  UNL     1      -1.063  -2.368   0.929  1.00  0.00           C  
HETATM   23  F13 UNL     1      -1.229  -1.330   1.858  1.00  0.00           F  
HETATM   24  F14 UNL     1      -1.685  -3.475   1.531  1.00  0.00           F  
HETATM   25  O4  UNL     1       0.232  -2.637   0.802  1.00  0.00           O  
HETATM   26  C8  UNL     1       0.942  -2.366  -0.280  1.00  0.00           C  
HETATM   27  F15 UNL     1       1.049  -3.517  -1.073  1.00  0.00           F  
HETATM   28  F16 UNL     1       0.563  -1.355  -1.095  1.00  0.00           F  
HETATM   29  C9  UNL     1       2.389  -2.049   0.134  1.00  0.00           C  
HETATM   30  F17 UNL     1       2.792  -2.890   1.161  1.00  0.00           F  
HETATM   31  F18 UNL     1       3.223  -2.100  -0.948  1.00  0.00           F  
HETATM   32  O5  UNL     1       2.360  -0.761   0.654  1.00  0.00           O  
HETATM   33  C10 UNL     1       2.994   0.169  -0.146  1.00  0.00           C  
HETATM   34  F19 UNL     1       2.631   0.089  -1.473  1.00  0.00           F  
HETATM   35  F20 UNL     1       4.354  -0.048  -0.086  1.00  0.00           F  
CONECT    1    2
CONECT    2    3    4   33
CONECT    4    5
CONECT    5    6    7    8
CONECT    8    9   10   11
CONECT   11   12
CONECT   12   13   14   15
CONECT   15   16   17   18
CONECT   18   19
CONECT   19   20   21   22
CONECT   22   23   24   25
CONECT   25   26
CONECT   26   27   28   29
CONECT   29   30   31   32
CONECT   32   33
CONECT   33   34   35
END

HMDB0256312
     RDKit          3D
Perfluoro-15-crown-5
 35 35  0  0  0  0  0  0  0  0999 V2000
    3.1604    2.4979   -0.4383 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6148    1.5431    0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0992    1.6636    1.6888 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365    1.5937    0.4533 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7008    2.7922    0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8385    3.7096    1.0733 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3173    3.2830   -1.1005 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7620    2.6049   -0.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4175    3.7596    0.0795 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9094    2.4667   -1.6746 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3366    1.5526    0.3677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6698    1.4737    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4935    1.9802    0.9806 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9329    2.1475   -1.1744 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0110   -0.0155   -0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0276   -0.1905   -1.0702 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4927   -0.4567    1.0727 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8714   -0.6466   -0.5560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8580   -2.0201   -0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1990   -2.3311    0.0034 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5374   -2.7707   -1.3903 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0625   -2.3679    0.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2293   -1.3302    1.8578 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6846   -3.4745    1.5310 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2317   -2.6369    0.8019 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9417   -2.3657   -0.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0486   -3.5173   -1.0729 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5632   -1.3550   -1.0954 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3888   -2.0488    0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7922   -2.8897    1.1606 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2235   -2.0998   -0.9485 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3601   -0.7612    0.6538 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9936    0.1689   -0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6306    0.0893   -1.4730 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3542   -0.0484   -0.0863 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  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
 12 13  1  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 18 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
 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
 33 34  1  0
 33 35  1  0
 33  2  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
HemaGen	MeSH
Perfluoro-1,4,7,10,13-pentaoxacyclopentadecane	MeSH
Perfluoro-15-crown-5-ether	MeSH

Chemical Formula

C₁₀F₂₀O₅

Average Molecular Weight

580.073

Monoisotopic Molecular Weight

579.94263636

IUPAC Name

icosafluoro-1,4,7,10,13-pentaoxacyclopentadecane

Traditional Name

icosafluoro-1,4,7,10,13-pentaoxacyclopentadecane

CAS Registry Number

Not Available

SMILES

FC1(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC1(F)F

InChI Identifier

InChI=1S/C10F20O5/c11-1(12)2(13,14)32-5(19,20)6(21,22)34-9(27,28)10(29,30)35-8(25,26)7(23,24)33-4(17,18)3(15,16)31-1

InChI Key

CAKZCCWLOCDNJK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oxacyclic compounds. These are organic compounds containing an heterocycle with at least one oxygen atom linked to a ring carbon.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxacyclic compounds

Sub Class

Not Available

Direct Parent

Oxacyclic compounds

Alternative Parents

Substituents

Oxacycle
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organofluoride
Organohalogen compound
Alkyl halide
Alkyl fluoride
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	6.26	ALOGPS
logP	8.25	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	46.15 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	60.87 m³·mol⁻¹	ChemAxon
Polarizability	25.41 Å³	ChemAxon
Number of Rings	1	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]+	195.437	30932474
DeepCCS	[M-H]-	193.042	30932474
DeepCCS	[M-2H]-	225.926	30932474
DeepCCS	[M+Na]+	201.35	30932474
AllCCS	[M+H]+	189.0	32859911
AllCCS	[M+H-H2O]+	187.1	32859911
AllCCS	[M+NH4]+	190.7	32859911
AllCCS	[M+Na]+	191.2	32859911
AllCCS	[M-H]-	81.0	32859911
AllCCS	[M+Na-2H]-	78.0	32859911
AllCCS	[M+HCOO]-	75.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Perfluoro-15-crown-5	FC1(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC1(F)F	1408.2	Standard polar	33892256
Perfluoro-15-crown-5	FC1(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC1(F)F	1209.4	Standard non polar	33892256
Perfluoro-15-crown-5	FC1(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC1(F)F	1170.9	Semi standard non polar	33892256

Spectra

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

2056364

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 Perfluoro-15-crown-5 (HMDB0256312)

MOL for HMDB0256312 (Perfluoro-15-crown-5)

3D MOL for HMDB0256312 (Perfluoro-15-crown-5)

3D SDF for HMDB0256312 (Perfluoro-15-crown-5)

3D-SDF for HMDB0256312 (Perfluoro-15-crown-5)

PDB for HMDB0256312 (Perfluoro-15-crown-5)

3D PDB for HMDB0256312 (Perfluoro-15-crown-5)

SMILES for HMDB0256312 (Perfluoro-15-crown-5)

INCHI for HMDB0256312 (Perfluoro-15-crown-5)

Structure for HMDB0256312 (Perfluoro-15-crown-5)

3D Structure for HMDB0256312 (Perfluoro-15-crown-5)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized