Hmdb loader

Showing metabocard for Perfluoro tert-butylcyclohexane (HMDB0256010)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 16:15:35 UTC
Update Date2021-09-26 23:11:22 UTC
HMDB IDHMDB0256010
Secondary Accession NumbersNone
Metabolite Identification
Common NamePerfluoro tert-butylcyclohexane
DescriptionPerfluoro tert-butylcyclohexane belongs to the class of organic compounds known as cyclohexyl halides. These are organohalogen compounds containing a monocyclic cyclohexane moiety that is substituted at one or more positions by an halogen atom. Based on a literature review very few articles have been published on Perfluoro tert-butylcyclohexane. This compound has been identified in human blood as reported by (PMID: 31557052 ). Perfluoro tert-butylcyclohexane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Perfluoro tert-butylcyclohexane 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 HMDB0256010 (Perfluoro tert-butylcyclohexane)


  Mrv1652310211600312D          

 30 30  0  0  0  0            999 V2000
    0.7557    1.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2536    0.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5282    0.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8342   -0.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1009    0.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0617    0.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7251    1.3446    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8037    0.6163    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7635   -0.2230    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2889   -0.7582    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1784   -1.1665    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4460   -1.1426    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3961   -0.2148    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8706   -0.7203    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9286    1.1086    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1948    0.5279    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9544    2.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0998    3.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7089    4.0393    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8955    3.0742    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3239    3.9269    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9203    2.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8486    2.0591    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4673    3.2124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3323    1.6533    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3273    3.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4497    3.6786    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8451    4.0421    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5362    2.9502    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0202    1.6782    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
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
  1 30  1  0  0  0  0
M  END
Download

3D MOL for HMDB0256010 (Perfluoro tert-butylcyclohexane)

HMDB0256010
     RDKit          3D
Perfluoro tert-butylcyclohexane
 30 30  0  0  0  0  0  0  0  0999 V2000
   -1.2279   -1.0362   -2.4668 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8604   -1.0820   -1.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2246   -0.9113   -1.5916 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8589   -2.3731   -0.7233 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4381   -0.0702   -0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3006   -0.3214    0.9851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6727   -0.2149    0.6038 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2756    0.7639    1.8893 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1798   -1.5337    1.5690 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8953    1.2955   -0.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3644    1.6640   -1.9148 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2843    1.1854   -0.8961 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7046    2.2771    0.2107 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0200   -0.1682   -0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2793   -1.5199    0.3049 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5515    0.5198    1.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6601    1.8636    1.1455 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1298    0.1812    2.3944 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9234   -0.0652    1.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4636    0.6377    2.6085 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7015   -1.3551    2.0346 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8974   -0.0540    0.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8474   -1.0532    0.6826 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6019    1.1309    0.3953 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3069   -0.3799   -0.9218 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1271    0.1685   -1.8789 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2243   -1.7297   -1.1286 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9296    0.2901   -1.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6430    0.2281   -2.3630 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2399    1.6621   -0.8210 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
  6  7  1  0
  6  8  1  0
  6  9  1  0
  5 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  5 14  1  0
 14 15  1  0
 14 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 14  1  0
M  END
Download

3D SDF for HMDB0256010 (Perfluoro tert-butylcyclohexane)


  Mrv1652310211600312D          

 30 30  0  0  0  0            999 V2000
    0.7557    1.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2536    0.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5282    0.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8342   -0.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1009    0.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0617    0.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7251    1.3446    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8037    0.6163    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7635   -0.2230    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2889   -0.7582    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1784   -1.1665    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4460   -1.1426    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3961   -0.2148    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8706   -0.7203    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9286    1.1086    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1948    0.5279    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9544    2.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0998    3.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7089    4.0393    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8955    3.0742    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3239    3.9269    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9203    2.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8486    2.0591    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4673    3.2124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3323    1.6533    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3273    3.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4497    3.6786    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8451    4.0421    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5362    2.9502    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0202    1.6782    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
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
  1 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256010

> <DATABASE_NAME>
hmdb

> <SMILES>
FC(F)(F)C(C(F)(F)F)(C(F)(F)F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C10F20/c11-2(1(8(22,23)24,9(25,26)27)10(28,29)30)3(12,13)5(16,17)7(20,21)6(18,19)4(2,14)15

> <INCHI_KEY>
VLTXBOGHSBHSAC-UHFFFAOYSA-N

> <FORMULA>
C10F20

> <MOLECULAR_WEIGHT>
500.078

> <EXACT_MASS>
499.96806326

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
20.56512076696511

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,1,2,2,3,3,4,4,5,5,6-undecafluoro-6-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]cyclohexane

> <ALOGPS_LOGP>
4.68

> <JCHEM_LOGP>
6.403324420333333

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
48.439800000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,1,2,2,3,3,4,4,5,5,6-undecafluoro-6-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]cyclohexane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0256010 (Perfluoro tert-butylcyclohexane)

HMDB0256010
     RDKit          3D
Perfluoro tert-butylcyclohexane
 30 30  0  0  0  0  0  0  0  0999 V2000
   -1.2279   -1.0362   -2.4668 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8604   -1.0820   -1.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2246   -0.9113   -1.5916 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8589   -2.3731   -0.7233 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4381   -0.0702   -0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3006   -0.3214    0.9851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6727   -0.2149    0.6038 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2756    0.7639    1.8893 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1798   -1.5337    1.5690 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8953    1.2955   -0.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3644    1.6640   -1.9148 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2843    1.1854   -0.8961 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7046    2.2771    0.2107 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0200   -0.1682   -0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2793   -1.5199    0.3049 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5515    0.5198    1.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6601    1.8636    1.1455 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1298    0.1812    2.3944 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9234   -0.0652    1.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4636    0.6377    2.6085 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7015   -1.3551    2.0346 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8974   -0.0540    0.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8474   -1.0532    0.6826 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6019    1.1309    0.3953 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3069   -0.3799   -0.9218 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1271    0.1685   -1.8789 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2243   -1.7297   -1.1286 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9296    0.2901   -1.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6430    0.2281   -2.3630 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2399    1.6621   -0.8210 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
  6  7  1  0
  6  8  1  0
  6  9  1  0
  5 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  5 14  1  0
 14 15  1  0
 14 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 14  1  0
M  END
Download

PDB for HMDB0256010 (Perfluoro tert-butylcyclohexane)

HEADER    PROTEIN                                 21-OCT-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-OCT-16         0                                  
HETATM    1  C   UNK     0       1.411   2.466   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.340   1.277   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.853   0.222   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.557  -0.611   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.188   0.095   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.115   1.633   0.000  0.00  0.00           C+0
HETATM    7  F   UNK     0      -1.354   2.510   0.000  0.00  0.00           F+0
HETATM    8  F   UNK     0      -1.500   1.150   0.000  0.00  0.00           F+0
HETATM    9  F   UNK     0      -1.425  -0.416   0.000  0.00  0.00           F+0
HETATM   10  F   UNK     0      -0.539  -1.415   0.000  0.00  0.00           F+0
HETATM   11  F   UNK     0       2.200  -2.177   0.000  0.00  0.00           F+0
HETATM   12  F   UNK     0       0.833  -2.133   0.000  0.00  0.00           F+0
HETATM   13  F   UNK     0       4.473  -0.401   0.000  0.00  0.00           F+0
HETATM   14  F   UNK     0       3.492  -1.344   0.000  0.00  0.00           F+0
HETATM   15  F   UNK     0       3.600   2.069   0.000  0.00  0.00           F+0
HETATM   16  F   UNK     0       4.097   0.985   0.000  0.00  0.00           F+0
HETATM   17  C   UNK     0       1.782   4.521   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.053   6.260   0.000  0.00  0.00           C+0
HETATM   19  F   UNK     0       3.190   7.540   0.000  0.00  0.00           F+0
HETATM   20  F   UNK     0       3.538   5.739   0.000  0.00  0.00           F+0
HETATM   21  F   UNK     0       0.605   7.330   0.000  0.00  0.00           F+0
HETATM   22  C   UNK     0       3.585   4.412   0.000  0.00  0.00           C+0
HETATM   23  F   UNK     0       5.317   3.844   0.000  0.00  0.00           F+0
HETATM   24  F   UNK     0       4.606   5.997   0.000  0.00  0.00           F+0
HETATM   25  F   UNK     0       2.487   3.086   0.000  0.00  0.00           F+0
HETATM   26  C   UNK     0       0.611   5.985   0.000  0.00  0.00           C+0
HETATM   27  F   UNK     0      -0.839   6.867   0.000  0.00  0.00           F+0
HETATM   28  F   UNK     0       1.578   7.545   0.000  0.00  0.00           F+0
HETATM   29  F   UNK     0      -1.001   5.507   0.000  0.00  0.00           F+0
HETATM   30  F   UNK     0       0.038   3.133   0.000  0.00  0.00           F+0
CONECT    1    2    6   17   30                                             
CONECT    2    1    3   15   16                                             
CONECT    3    2    4   13   14                                             
CONECT    4    3    5   11   12                                             
CONECT    5    4    6    9   10                                             
CONECT    6    5    1    7    8                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    5                                                            
CONECT   10    5                                                            
CONECT   11    4                                                            
CONECT   12    4                                                            
CONECT   13    3                                                            
CONECT   14    3                                                            
CONECT   15    2                                                            
CONECT   16    2                                                            
CONECT   17    1   18   22   26                                             
CONECT   18   17   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18                                                            
CONECT   22   17   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22                                                            
CONECT   26   17   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26                                                            
CONECT   30    1                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   60    0
END
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3D PDB for HMDB0256010 (Perfluoro tert-butylcyclohexane)

COMPND    HMDB0256010
HETATM    1  F1  UNL     1      -1.228  -1.036  -2.467  1.00  0.00           F  
HETATM    2  C1  UNL     1      -1.860  -1.082  -1.281  1.00  0.00           C  
HETATM    3  F2  UNL     1      -3.225  -0.911  -1.592  1.00  0.00           F  
HETATM    4  F3  UNL     1      -1.859  -2.373  -0.723  1.00  0.00           F  
HETATM    5  C2  UNL     1      -1.438  -0.070  -0.222  1.00  0.00           C  
HETATM    6  C3  UNL     1      -2.301  -0.321   0.985  1.00  0.00           C  
HETATM    7  F4  UNL     1      -3.673  -0.215   0.604  1.00  0.00           F  
HETATM    8  F5  UNL     1      -2.276   0.764   1.889  1.00  0.00           F  
HETATM    9  F6  UNL     1      -2.180  -1.534   1.569  1.00  0.00           F  
HETATM   10  C4  UNL     1      -1.895   1.295  -0.730  1.00  0.00           C  
HETATM   11  F7  UNL     1      -1.364   1.664  -1.915  1.00  0.00           F  
HETATM   12  F8  UNL     1      -3.284   1.185  -0.896  1.00  0.00           F  
HETATM   13  F9  UNL     1      -1.705   2.277   0.211  1.00  0.00           F  
HETATM   14  C5  UNL     1       0.020  -0.168  -0.016  1.00  0.00           C  
HETATM   15  F10 UNL     1       0.279  -1.520   0.305  1.00  0.00           F  
HETATM   16  C6  UNL     1       0.552   0.520   1.247  1.00  0.00           C  
HETATM   17  F11 UNL     1       0.660   1.864   1.145  1.00  0.00           F  
HETATM   18  F12 UNL     1      -0.130   0.181   2.394  1.00  0.00           F  
HETATM   19  C7  UNL     1       1.923  -0.065   1.520  1.00  0.00           C  
HETATM   20  F13 UNL     1       2.464   0.638   2.609  1.00  0.00           F  
HETATM   21  F14 UNL     1       1.702  -1.355   2.035  1.00  0.00           F  
HETATM   22  C8  UNL     1       2.897  -0.054   0.425  1.00  0.00           C  
HETATM   23  F15 UNL     1       3.847  -1.053   0.683  1.00  0.00           F  
HETATM   24  F16 UNL     1       3.602   1.131   0.395  1.00  0.00           F  
HETATM   25  C9  UNL     1       2.307  -0.380  -0.922  1.00  0.00           C  
HETATM   26  F17 UNL     1       3.127   0.168  -1.879  1.00  0.00           F  
HETATM   27  F18 UNL     1       2.224  -1.730  -1.129  1.00  0.00           F  
HETATM   28  C10 UNL     1       0.930   0.290  -1.061  1.00  0.00           C  
HETATM   29  F19 UNL     1       0.643   0.228  -2.363  1.00  0.00           F  
HETATM   30  F20 UNL     1       1.240   1.662  -0.821  1.00  0.00           F  
CONECT    1    2
CONECT    2    3    4    5
CONECT    5    6   10   14
CONECT    6    7    8    9
CONECT   10   11   12   13
CONECT   14   15   16   28
CONECT   16   17   18   19
CONECT   19   20   21   22
CONECT   22   23   24   25
CONECT   25   26   27   28
CONECT   28   29   30
END
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SMILES for HMDB0256010 (Perfluoro tert-butylcyclohexane)

FC(F)(F)C(C(F)(F)F)(C(F)(F)F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F
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INCHI for HMDB0256010 (Perfluoro tert-butylcyclohexane)

InChI=1S/C10F20/c11-2(1(8(22,23)24,9(25,26)27)10(28,29)30)3(12,13)5(16,17)7(20,21)6(18,19)4(2,14)15
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Perfluoro(t-butylcyclohexane)MeSH
Chemical FormulaC10F20
Average Molecular Weight500.078
Monoisotopic Molecular Weight499.96806326
IUPAC Name1,1,2,2,3,3,4,4,5,5,6-undecafluoro-6-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]cyclohexane
Traditional Name1,1,2,2,3,3,4,4,5,5,6-undecafluoro-6-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]cyclohexane
CAS Registry NumberNot Available
SMILES
FC(F)(F)C(C(F)(F)F)(C(F)(F)F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChI Identifier
InChI=1S/C10F20/c11-2(1(8(22,23)24,9(25,26)27)10(28,29)30)3(12,13)5(16,17)7(20,21)6(18,19)4(2,14)15
InChI KeyVLTXBOGHSBHSAC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cyclohexyl halides. These are organohalogen compounds containing a monocyclic cyclohexane moiety that is substituted at one or more positions by an halogen atom.
KingdomOrganic compounds
Super ClassOrganohalogen compounds
ClassAlkyl halides
Sub ClassCyclohexyl halides
Direct ParentCyclohexyl halides
Alternative Parents
Substituents
  • Cyclohexyl halide
  • Hydrocarbon derivative
  • Organofluoride
  • Alkyl fluoride
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
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
logP4.68ALOGPS
logP6.4ChemAxon
logS-4ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity48.44 m³·mol⁻¹ChemAxon
Polarizability20.57 ųChemAxon
Number of Rings1ChemAxon
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]+188.49730932474
DeepCCS[M-H]-186.10130932474
DeepCCS[M-2H]-219.14930932474
DeepCCS[M+Na]+194.40930932474
AllCCS[M+H]+181.632859911
AllCCS[M+H-H2O]+179.432859911
AllCCS[M+NH4]+183.632859911
AllCCS[M+Na]+184.232859911
AllCCS[M-H]-150.032859911
AllCCS[M+Na-2H]-148.532859911
AllCCS[M+HCOO]-147.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Perfluoro tert-butylcyclohexaneFC(F)(F)C(C(F)(F)F)(C(F)(F)F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F777.6Standard polar33892256
Perfluoro tert-butylcyclohexaneFC(F)(F)C(C(F)(F)F)(C(F)(F)F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F757.6Standard non polar33892256
Perfluoro tert-butylcyclohexaneFC(F)(F)C(C(F)(F)F)(C(F)(F)F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F687.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Perfluoro tert-butylcyclohexane GC-MS (Non-derivatized) - 70eV, Positivesplash10-00l2-5424900000-c2906cbc01591e66dcd92017-08-28Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Perfluoro tert-butylcyclohexane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Perfluoro tert-butylcyclohexane 10V, Positive-QTOFsplash10-0udi-0000090000-e2fc8394e8916fea694d2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Perfluoro tert-butylcyclohexane 20V, Positive-QTOFsplash10-0udi-0000090000-e2fc8394e8916fea694d2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Perfluoro tert-butylcyclohexane 40V, Positive-QTOFsplash10-0udi-0000090000-e2fc8394e8916fea694d2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Perfluoro tert-butylcyclohexane 10V, Negative-QTOFsplash10-0002-0000900000-0ebc783b044f43910e862017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Perfluoro tert-butylcyclohexane 20V, Negative-QTOFsplash10-0002-0000900000-0ebc783b044f43910e862017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Perfluoro tert-butylcyclohexane 40V, Negative-QTOFsplash10-0002-0000900000-0ebc783b044f43910e862017-07-26Wishart LabView Spectrum
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 IDDB12477
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID28604891
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
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 ]