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Showing metabocard for Perflubutane (HMDB0250914)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 08:04:17 UTC
Update Date2021-09-26 23:02:38 UTC
HMDB IDHMDB0250914
Secondary Accession NumbersNone
Metabolite Identification
Common NamePerflubutane
DescriptionPerflubutane, also known as sonazoid or decafluoro-butane, 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. Perflubutane is possibly neutral. This compound has been identified in human blood as reported by (PMID: 31557052 ). Perflubutane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Perflubutane 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 HMDB0250914 (Perflubutane)


  Mrv1652306031607432D          

 14 13  0  0  0  0            999 V2000
    0.8250   -1.6500    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   -2.4750    0.0000 C   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
    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   -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
    0.8250    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
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  3  1  0  0  0  0
 11  3  1  0  0  0  0
 12  4  1  0  0  0  0
 13  4  1  0  0  0  0
 14  4  1  0  0  0  0
M  END
Download

3D MOL for HMDB0250914 (Perflubutane)

HMDB0250914
     RDKit          3D
Perflubutane
 14 13  0  0  0  0  0  0  0  0999 V2000
    2.4657    1.2445   -0.9649 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4360    0.8810   -0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9752    0.5294    1.1577 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7263    2.0415    0.0883 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6734   -0.2738   -0.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5830   -1.3497   -0.8244 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2884    0.0718   -1.9085 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4413   -0.8073    0.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0105   -1.2541    1.4503 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8601   -2.0280   -0.3920 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6420    0.0352    0.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5674   -0.6884    1.1814 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3429    1.2201    1.0655 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3048    0.3777   -0.7466 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
M  END
Download

3D SDF for HMDB0250914 (Perflubutane)


  Mrv1652306031607432D          

 14 13  0  0  0  0            999 V2000
    0.8250   -1.6500    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   -2.4750    0.0000 C   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
    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   -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
    0.8250    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
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  3  1  0  0  0  0
 11  3  1  0  0  0  0
 12  4  1  0  0  0  0
 13  4  1  0  0  0  0
 14  4  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250914

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C4F10/c5-1(6,3(9,10)11)2(7,8)4(12,13)14

> <INCHI_KEY>
KAVGMUDTWQVPDF-UHFFFAOYSA-N

> <FORMULA>
C4F10

> <MOLECULAR_WEIGHT>
238.028

> <EXACT_MASS>
237.98403163

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
9.220936665331392

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
decafluorobutane

> <ALOGPS_LOGP>
3.63

> <JCHEM_LOGP>
3.483002846

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
22.205199999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
perfluorobutane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0250914 (Perflubutane)

HMDB0250914
     RDKit          3D
Perflubutane
 14 13  0  0  0  0  0  0  0  0999 V2000
    2.4657    1.2445   -0.9649 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4360    0.8810   -0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9752    0.5294    1.1577 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7263    2.0415    0.0883 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6734   -0.2738   -0.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5830   -1.3497   -0.8244 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2884    0.0718   -1.9085 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4413   -0.8073    0.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0105   -1.2541    1.4503 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8601   -2.0280   -0.3920 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6420    0.0352    0.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5674   -0.6884    1.1814 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3429    1.2201    1.0655 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3048    0.3777   -0.7466 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
M  END
Download

PDB for HMDB0250914 (Perflubutane)

HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0       1.540  -3.080   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  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    5  F   UNK     0       3.080  -3.080   0.000  0.00  0.00           F+0
HETATM    6  F   UNK     0       0.000  -3.080   0.000  0.00  0.00           F+0
HETATM    7  F   UNK     0       3.080  -1.540   0.000  0.00  0.00           F+0
HETATM    8  F   UNK     0       0.000  -1.540   0.000  0.00  0.00           F+0
HETATM    9  F   UNK     0       1.540  -6.160   0.000  0.00  0.00           F+0
HETATM   10  F   UNK     0       3.080  -4.620   0.000  0.00  0.00           F+0
HETATM   11  F   UNK     0       0.000  -4.620   0.000  0.00  0.00           F+0
HETATM   12  F   UNK     0       1.540   1.540   0.000  0.00  0.00           F+0
HETATM   13  F   UNK     0       3.080  -0.000   0.000  0.00  0.00           F+0
HETATM   14  F   UNK     0       0.000   0.000   0.000  0.00  0.00           F+0
CONECT    1    2    3    5    6                                             
CONECT    2    1    4    7    8                                             
CONECT    3    1    9   10   11                                             
CONECT    4    2   12   13   14                                             
CONECT    5    1                                                            
CONECT    6    1                                                            
CONECT    7    2                                                            
CONECT    8    2                                                            
CONECT    9    3                                                            
CONECT   10    3                                                            
CONECT   11    3                                                            
CONECT   12    4                                                            
CONECT   13    4                                                            
CONECT   14    4                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END
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3D PDB for HMDB0250914 (Perflubutane)

COMPND    HMDB0250914
HETATM    1  F1  UNL     1       2.466   1.245  -0.965  1.00  0.00           F  
HETATM    2  C1  UNL     1       1.436   0.881  -0.063  1.00  0.00           C  
HETATM    3  F2  UNL     1       1.975   0.529   1.158  1.00  0.00           F  
HETATM    4  F3  UNL     1       0.726   2.042   0.088  1.00  0.00           F  
HETATM    5  C2  UNL     1       0.673  -0.274  -0.627  1.00  0.00           C  
HETATM    6  F4  UNL     1       1.583  -1.350  -0.824  1.00  0.00           F  
HETATM    7  F5  UNL     1       0.288   0.072  -1.908  1.00  0.00           F  
HETATM    8  C3  UNL     1      -0.441  -0.807   0.196  1.00  0.00           C  
HETATM    9  F6  UNL     1       0.010  -1.254   1.450  1.00  0.00           F  
HETATM   10  F7  UNL     1      -0.860  -2.028  -0.392  1.00  0.00           F  
HETATM   11  C4  UNL     1      -1.642   0.035   0.387  1.00  0.00           C  
HETATM   12  F8  UNL     1      -2.567  -0.688   1.181  1.00  0.00           F  
HETATM   13  F9  UNL     1      -1.343   1.220   1.065  1.00  0.00           F  
HETATM   14  F10 UNL     1      -2.305   0.378  -0.747  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
END
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SMILES for HMDB0250914 (Perflubutane)

FC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
Download

INCHI for HMDB0250914 (Perflubutane)

InChI=1S/C4F10/c5-1(6,3(9,10)11)2(7,8)4(12,13)14
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Decafluoro-butaneChEBI
PerflubutanoChEBI
PerflubutanumChEBI
Perfluoro-N-butaneChEBI
PerfluorobutaneChEBI
SonazoidChEBI
AI700 compoundMeSH
Perfluorobutane sulfonateMeSH
PerflubutaneMeSH
Chemical FormulaC4F10
Average Molecular Weight238.028
Monoisotopic Molecular Weight237.98403163
IUPAC Namedecafluorobutane
Traditional Nameperfluorobutane
CAS Registry NumberNot Available
SMILES
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI Identifier
InChI=1S/C4F10/c5-1(6,3(9,10)11)2(7,8)4(12,13)14
InChI KeyKAVGMUDTWQVPDF-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 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
logP3.63ALOGPS
logP3.48ChemAxon
logS-3.7ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity22.21 m³·mol⁻¹ChemAxon
Polarizability9.22 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+143.80630932474
DeepCCS[M-H]-141.41130932474
DeepCCS[M-2H]-175.39230932474
DeepCCS[M+Na]+149.80230932474
AllCCS[M+H]+145.132859911
AllCCS[M+H-H2O]+141.532859911
AllCCS[M+NH4]+148.532859911
AllCCS[M+Na]+149.432859911
AllCCS[M-H]-122.832859911
AllCCS[M+Na-2H]-123.332859911
AllCCS[M+HCOO]-123.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PerflubutaneFC(F)(F)C(F)(F)C(F)(F)C(F)(F)F448.4Standard polar33892256
PerflubutaneFC(F)(F)C(F)(F)C(F)(F)C(F)(F)F388.3Standard non polar33892256
PerflubutaneFC(F)(F)C(F)(F)C(F)(F)C(F)(F)F373.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Perflubutane GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-4890000000-eae0ce8364b0ed6710ab2017-08-28Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Perflubutane 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 - Perflubutane 10V, Positive-QTOFsplash10-000i-0090000000-16cc88d734dfe84db1722017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Perflubutane 20V, Positive-QTOFsplash10-000i-0090000000-16cc88d734dfe84db1722017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Perflubutane 40V, Positive-QTOFsplash10-000i-0090000000-16cc88d734dfe84db1722017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Perflubutane 10V, Negative-QTOFsplash10-000i-0090000000-db190b87e1c1cd77ad1b2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Perflubutane 20V, Negative-QTOFsplash10-000i-0090000000-db190b87e1c1cd77ad1b2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Perflubutane 40V, Negative-QTOFsplash10-000i-0090000000-db190b87e1c1cd77ad1b2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Perflubutane 10V, Positive-QTOFsplash10-000i-0090000000-778b157f4d8fba5dc1792021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Perflubutane 20V, Positive-QTOFsplash10-000i-0090000000-778b157f4d8fba5dc1792021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Perflubutane 40V, Positive-QTOFsplash10-000i-0090000000-5d82951bd96df2bea53d2021-10-12Wishart 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 IDDB12821
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPerfluorobutane
METLIN IDNot Available
PubChem Compound9638
PDB IDNot Available
ChEBI ID134964
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 ]