Hmdb loader

Showing metabocard for Perfluorodecane (HMDB0256316)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 16:40:28 UTC
Update Date2021-09-26 23:11:53 UTC
HMDB IDHMDB0256316
Secondary Accession NumbersNone
Metabolite Identification
Common NamePerfluorodecane
DescriptionPerfluorodecane belongs to the class of organic compounds known as organofluorides. Organofluorides are compounds containing a chemical bond between a carbon atom and a fluorine atom. Based on a literature review a significant number of articles have been published on Perfluorodecane. This compound has been identified in human blood as reported by (PMID: 31557052 ). Perfluorodecane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Perfluorodecane is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0256316 (Perfluorodecane)


  Mrv1652309112118402D          

 32 31  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
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -4.1250    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
    1.6500   -4.1250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    3.3000    0.0000 C   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
    1.6500    3.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  1 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 19 27  1  0  0  0  0
 19 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
M  END
Download

3D MOL for HMDB0256316 (Perfluorodecane)

HMDB0256316
     RDKit          3D
Perfluorodecane
 32 31  0  0  0  0  0  0  0  0999 V2000
    5.3396    1.9390    0.1561 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3771    0.9793    0.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9733    0.1686    1.4357 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3275    1.7070    1.0267 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9871    0.2201   -0.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4547    1.0374   -1.7151 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2258   -0.1885   -1.2972 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2432   -1.0373   -0.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9746   -1.5875   -1.7639 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1362   -1.9357    0.0864 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9619   -0.9723    0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0458   -0.4404    1.4935 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5724   -2.3172    0.4526 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8074   -0.3501   -0.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1226    0.9486   -0.8245 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5717   -1.0694   -1.6874 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4420   -0.4357    0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3018    0.2147    1.5412 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6959   -1.7662    0.6078 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6427    0.1122   -0.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9112   -0.5575   -1.5467 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3730    1.4250   -0.7062 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8425    0.0584    0.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0622   -1.2567    0.8879 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6851    0.8762    1.6299 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0282    0.5740   -0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2068   -0.2410   -1.3742 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7305    1.8391   -0.6795 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2777    0.5108    0.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0790    1.3056    1.6997 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5057   -0.8041    0.9272 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3367    1.0437   -0.1237 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
  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
M  END
Download

3D SDF for HMDB0256316 (Perfluorodecane)


  Mrv1652309112118402D          

 32 31  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
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -4.1250    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
    1.6500   -4.1250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    3.3000    0.0000 C   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
    1.6500    3.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  1 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 19 27  1  0  0  0  0
 19 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256316

> <DATABASE_NAME>
hmdb

> <SMILES>
FC(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/C10F22/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)32

> <INCHI_KEY>
BPHQIXJDBIHMLT-UHFFFAOYSA-N

> <FORMULA>
C10F22

> <MOLECULAR_WEIGHT>
538.075

> <EXACT_MASS>
537.964869586

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
22.054069128348562

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
docosafluorodecane

> <ALOGPS_LOGP>
5.39

> <JCHEM_LOGP>
7.686859132

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
50.21320000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
perfluorodecane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0256316 (Perfluorodecane)

HMDB0256316
     RDKit          3D
Perfluorodecane
 32 31  0  0  0  0  0  0  0  0999 V2000
    5.3396    1.9390    0.1561 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3771    0.9793    0.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9733    0.1686    1.4357 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3275    1.7070    1.0267 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9871    0.2201   -0.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4547    1.0374   -1.7151 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2258   -0.1885   -1.2972 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2432   -1.0373   -0.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9746   -1.5875   -1.7639 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1362   -1.9357    0.0864 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9619   -0.9723    0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0458   -0.4404    1.4935 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5724   -2.3172    0.4526 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8074   -0.3501   -0.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1226    0.9486   -0.8245 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5717   -1.0694   -1.6874 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4420   -0.4357    0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3018    0.2147    1.5412 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6959   -1.7662    0.6078 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6427    0.1122   -0.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9112   -0.5575   -1.5467 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3730    1.4250   -0.7062 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8425    0.0584    0.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0622   -1.2567    0.8879 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6851    0.8762    1.6299 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0282    0.5740   -0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2068   -0.2410   -1.3742 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7305    1.8391   -0.6795 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2777    0.5108    0.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0790    1.3056    1.6997 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5057   -0.8041    0.9272 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3367    1.0437   -0.1237 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
  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
M  END
Download

PDB for HMDB0256316 (Perfluorodecane)

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       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540  -1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540  -6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.540  -7.700   0.000  0.00  0.00           C+0
HETATM    7  F   UNK     0       1.540  -9.240   0.000  0.00  0.00           F+0
HETATM    8  F   UNK     0       3.080  -7.700   0.000  0.00  0.00           F+0
HETATM    9  F   UNK     0       0.000  -7.700   0.000  0.00  0.00           F+0
HETATM   10  F   UNK     0       3.080  -6.160   0.000  0.00  0.00           F+0
HETATM   11  F   UNK     0       0.000  -6.160   0.000  0.00  0.00           F+0
HETATM   12  F   UNK     0       3.080  -4.620   0.000  0.00  0.00           F+0
HETATM   13  F   UNK     0       0.000  -4.620   0.000  0.00  0.00           F+0
HETATM   14  F   UNK     0       3.080  -3.080   0.000  0.00  0.00           F+0
HETATM   15  F   UNK     0       0.000  -3.080   0.000  0.00  0.00           F+0
HETATM   16  F   UNK     0       3.080  -1.540   0.000  0.00  0.00           F+0
HETATM   17  F   UNK     0       0.000  -1.540   0.000  0.00  0.00           F+0
HETATM   18  C   UNK     0       1.540   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.540   3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.540   4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.540   6.160   0.000  0.00  0.00           C+0
HETATM   22  F   UNK     0       1.540   7.700   0.000  0.00  0.00           F+0
HETATM   23  F   UNK     0       3.080   6.160   0.000  0.00  0.00           F+0
HETATM   24  F   UNK     0       0.000   6.160   0.000  0.00  0.00           F+0
HETATM   25  F   UNK     0       3.080   4.620   0.000  0.00  0.00           F+0
HETATM   26  F   UNK     0       0.000   4.620   0.000  0.00  0.00           F+0
HETATM   27  F   UNK     0       3.080   3.080   0.000  0.00  0.00           F+0
HETATM   28  F   UNK     0       0.000   3.080   0.000  0.00  0.00           F+0
HETATM   29  F   UNK     0       3.080   1.540   0.000  0.00  0.00           F+0
HETATM   30  F   UNK     0       0.000   1.540   0.000  0.00  0.00           F+0
HETATM   31  F   UNK     0       3.080  -0.000   0.000  0.00  0.00           F+0
HETATM   32  F   UNK     0       0.000   0.000   0.000  0.00  0.00           F+0
CONECT    1    2   18   31   32                                             
CONECT    2    1    3   16   17                                             
CONECT    3    2    4   14   15                                             
CONECT    4    3    5   12   13                                             
CONECT    5    4    6   10   11                                             
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6                                                            
CONECT   10    5                                                            
CONECT   11    5                                                            
CONECT   12    4                                                            
CONECT   13    4                                                            
CONECT   14    3                                                            
CONECT   15    3                                                            
CONECT   16    2                                                            
CONECT   17    2                                                            
CONECT   18    1   19   29   30                                             
CONECT   19   18   20   27   28                                             
CONECT   20   19   21   25   26                                             
CONECT   21   20   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21                                                            
CONECT   25   20                                                            
CONECT   26   20                                                            
CONECT   27   19                                                            
CONECT   28   19                                                            
CONECT   29   18                                                            
CONECT   30   18                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   62    0
END
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3D PDB for HMDB0256316 (Perfluorodecane)

COMPND    HMDB0256316
HETATM    1  F1  UNL     1       5.340   1.939   0.156  1.00  0.00           F  
HETATM    2  C1  UNL     1       4.377   0.979   0.506  1.00  0.00           C  
HETATM    3  F2  UNL     1       4.973   0.169   1.436  1.00  0.00           F  
HETATM    4  F3  UNL     1       3.328   1.707   1.027  1.00  0.00           F  
HETATM    5  C2  UNL     1       3.987   0.220  -0.744  1.00  0.00           C  
HETATM    6  F4  UNL     1       3.455   1.037  -1.715  1.00  0.00           F  
HETATM    7  F5  UNL     1       5.226  -0.189  -1.297  1.00  0.00           F  
HETATM    8  C3  UNL     1       3.243  -1.037  -0.498  1.00  0.00           C  
HETATM    9  F6  UNL     1       2.975  -1.587  -1.764  1.00  0.00           F  
HETATM   10  F7  UNL     1       4.136  -1.936   0.086  1.00  0.00           F  
HETATM   11  C4  UNL     1       1.962  -0.972   0.226  1.00  0.00           C  
HETATM   12  F8  UNL     1       2.046  -0.440   1.494  1.00  0.00           F  
HETATM   13  F9  UNL     1       1.572  -2.317   0.453  1.00  0.00           F  
HETATM   14  C5  UNL     1       0.807  -0.350  -0.506  1.00  0.00           C  
HETATM   15  F10 UNL     1       1.123   0.949  -0.825  1.00  0.00           F  
HETATM   16  F11 UNL     1       0.572  -1.069  -1.687  1.00  0.00           F  
HETATM   17  C6  UNL     1      -0.442  -0.436   0.346  1.00  0.00           C  
HETATM   18  F12 UNL     1      -0.302   0.215   1.541  1.00  0.00           F  
HETATM   19  F13 UNL     1      -0.696  -1.766   0.608  1.00  0.00           F  
HETATM   20  C7  UNL     1      -1.643   0.112  -0.388  1.00  0.00           C  
HETATM   21  F14 UNL     1      -1.911  -0.558  -1.547  1.00  0.00           F  
HETATM   22  F15 UNL     1      -1.373   1.425  -0.706  1.00  0.00           F  
HETATM   23  C8  UNL     1      -2.842   0.058   0.528  1.00  0.00           C  
HETATM   24  F16 UNL     1      -3.062  -1.257   0.888  1.00  0.00           F  
HETATM   25  F17 UNL     1      -2.685   0.876   1.630  1.00  0.00           F  
HETATM   26  C9  UNL     1      -4.028   0.574  -0.269  1.00  0.00           C  
HETATM   27  F18 UNL     1      -4.207  -0.241  -1.374  1.00  0.00           F  
HETATM   28  F19 UNL     1      -3.730   1.839  -0.680  1.00  0.00           F  
HETATM   29  C10 UNL     1      -5.278   0.511   0.573  1.00  0.00           C  
HETATM   30  F20 UNL     1      -5.079   1.306   1.700  1.00  0.00           F  
HETATM   31  F21 UNL     1      -5.506  -0.804   0.927  1.00  0.00           F  
HETATM   32  F22 UNL     1      -6.337   1.044  -0.124  1.00  0.00           F  
CONECT    1    2
CONECT    2    3    4    5
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
END
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SMILES for HMDB0256316 (Perfluorodecane)

FC(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
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INCHI for HMDB0256316 (Perfluorodecane)

InChI=1S/C10F22/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)32
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC10F22
Average Molecular Weight538.075
Monoisotopic Molecular Weight537.964869586
IUPAC Namedocosafluorodecane
Traditional Nameperfluorodecane
CAS Registry NumberNot Available
SMILES
FC(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/C10F22/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)32
InChI KeyBPHQIXJDBIHMLT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organofluorides. Organofluorides are compounds containing a chemical bond between a carbon atom and a fluorine atom.
KingdomOrganic compounds
Super ClassOrganohalogen compounds
ClassOrganofluorides
Sub ClassNot Available
Direct ParentOrganofluorides
Alternative Parents
Substituents
  • Hydrocarbon derivative
  • Organofluoride
  • Alkyl halide
  • Alkyl fluoride
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP5.39ALOGPS
logP7.69ChemAxon
logS-4.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity50.21 m³·mol⁻¹ChemAxon
Polarizability22.05 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+189.73530932474
DeepCCS[M-H]-187.33930932474
DeepCCS[M-2H]-220.36630932474
DeepCCS[M+Na]+195.64830932474
AllCCS[M+H]+189.332859911
AllCCS[M+H-H2O]+187.432859911
AllCCS[M+NH4]+191.132859911
AllCCS[M+Na]+191.632859911
AllCCS[M-H]-151.132859911
AllCCS[M+Na-2H]-150.032859911
AllCCS[M+HCOO]-148.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PerfluorodecaneFC(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)F731.1Standard polar33892256
PerfluorodecaneFC(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)F856.4Standard non polar33892256
PerfluorodecaneFC(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)F550.5Semi standard non polar33892256
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID107312
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound120203
PDB IDNot Available
ChEBI ID38851
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]