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Showing metabocard for Perflutren (HMDB0014696)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:50 UTC
Update Date2022-03-07 02:51:42 UTC
HMDB IDHMDB0014696
Secondary Accession Numbers
  • HMDB14696
Metabolite Identification
Common NamePerflutren
DescriptionPerflutren, a diagnostic drug that is intended to be used for contrast enhancement during the indicated echocardiographic procedures, is comprised of lipid-coated microspheres filled with octafluoropropane(OFP) gas. When exposed to ultrasound waves, the microspheres resonate and 'echo' strong signals back to the ultrasound machine. The difference in density between the gas-filled bubbles and the blood around them creates an increased level of contrast visible in the resulting ultrasound image. During echocardiography, activated Perflutren enhances images of the inner edges or borders of the heart, producing an improved image that may enable physicians to better diagnose patients.
Structure
Data?1582753210
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0014696 (Perflutren)


  Mrv0541 03191312282D          
 
 11 10  0  0  0  0            999 V2000
    1.6500    0.0000    0.0000 F   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
   -0.8250    0.0000    0.0000 C   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
   -0.8250   -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 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
    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
  4  6  1  0  0  0  0
  1  2  1  0  0  0  0
  3  7  1  0  0  0  0
  3  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  4  5  1  0  0  0  0
  3 10  1  0  0  0  0
  2  3  1  0  0  0  0
  4 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0014696 (Perflutren)

HMDB0014696
     RDKit          3D
Perflutren
 11 10  0  0  0  0  0  0  0  0999 V2000
    1.4589    1.0590    0.9486 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1470    0.4398   -0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8284    1.4113   -1.1519 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2951   -0.2082   -0.6638 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0688   -0.5926   -0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1654   -1.1501   -1.3299 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303   -1.5691    0.7647 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2412    0.0084    0.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6224    0.9083   -0.6266 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1637   -1.0105    0.4434 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1357    0.7037    1.5589 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
M  END
Download

3D SDF for HMDB0014696 (Perflutren)


  Mrv0541 03191312282D          
 
 11 10  0  0  0  0            999 V2000
    1.6500    0.0000    0.0000 F   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
   -0.8250    0.0000    0.0000 C   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
   -0.8250   -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 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
    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
  4  6  1  0  0  0  0
  1  2  1  0  0  0  0
  3  7  1  0  0  0  0
  3  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  4  5  1  0  0  0  0
  3 10  1  0  0  0  0
  2  3  1  0  0  0  0
  4 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014696

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C3F8/c4-1(5,2(6,7)8)3(9,10)11

> <INCHI_KEY>
QYSGYZVSCZSLHT-UHFFFAOYSA-N

> <FORMULA>
C3F8

> <MOLECULAR_WEIGHT>
188.0193

> <EXACT_MASS>
187.98722564

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
7.095292017715581

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
octafluoropropane

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
2.7823601316666666

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
17.5372

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
definity

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0014696 (Perflutren)

HMDB0014696
     RDKit          3D
Perflutren
 11 10  0  0  0  0  0  0  0  0999 V2000
    1.4589    1.0590    0.9486 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1470    0.4398   -0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8284    1.4113   -1.1519 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2951   -0.2082   -0.6638 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0688   -0.5926   -0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1654   -1.1501   -1.3299 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303   -1.5691    0.7647 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2412    0.0084    0.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6224    0.9083   -0.6266 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1637   -1.0105    0.4434 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1357    0.7037    1.5589 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
M  END
Download

PDB for HMDB0014696 (Perflutren)

HEADER    PROTEIN                                 19-MAR-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-MAR-13         0                                  
HETATM    1  F   UNK     0       3.080   0.000   0.000  0.00  0.00           F+0
HETATM    2  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   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      -1.540   1.540   0.000  0.00  0.00           F+0
HETATM    6  F   UNK     0      -1.540  -1.540   0.000  0.00  0.00           F+0
HETATM    7  F   UNK     0       0.000  -1.540   0.000  0.00  0.00           F+0
HETATM    8  F   UNK     0       1.540  -1.540   0.000  0.00  0.00           F+0
HETATM    9  F   UNK     0       1.540   1.540   0.000  0.00  0.00           F+0
HETATM   10  F   UNK     0       0.000   1.540   0.000  0.00  0.00           F+0
HETATM   11  F   UNK     0      -3.080   0.000   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    8    9    3                                             
CONECT    3    7    4   10    2                                             
CONECT    4    6    3    5   11                                             
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    3                                                            
CONECT    8    2                                                            
CONECT    9    2                                                            
CONECT   10    3                                                            
CONECT   11    4                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
Download

3D PDB for HMDB0014696 (Perflutren)

COMPND    HMDB0014696
HETATM    1  F1  UNL     1       1.459   1.059   0.949  1.00  0.00           F  
HETATM    2  C1  UNL     1       1.147   0.440  -0.251  1.00  0.00           C  
HETATM    3  F2  UNL     1       0.828   1.411  -1.152  1.00  0.00           F  
HETATM    4  F3  UNL     1       2.295  -0.208  -0.664  1.00  0.00           F  
HETATM    5  C2  UNL     1       0.069  -0.593  -0.067  1.00  0.00           C  
HETATM    6  F4  UNL     1      -0.165  -1.150  -1.330  1.00  0.00           F  
HETATM    7  F5  UNL     1       0.530  -1.569   0.765  1.00  0.00           F  
HETATM    8  C3  UNL     1      -1.241   0.008   0.375  1.00  0.00           C  
HETATM    9  F6  UNL     1      -1.622   0.908  -0.627  1.00  0.00           F  
HETATM   10  F7  UNL     1      -2.164  -1.010   0.443  1.00  0.00           F  
HETATM   11  F8  UNL     1      -1.136   0.704   1.559  1.00  0.00           F  
CONECT    1    2
CONECT    2    3    4    5
CONECT    5    6    7    8
CONECT    8    9   10   11
END
Download

SMILES for HMDB0014696 (Perflutren)

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

INCHI for HMDB0014696 (Perflutren)

InChI=1S/C3F8/c4-1(5,2(6,7)8)3(9,10)11
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1,1,1,2,2,3,3,3-OctafluoropropaneChEBI
DefinityChEBI
FC 218ChEBI
Freon 218ChEBI
OctafluorpropanChEBI
OktafluorpropanChEBI
PerfluoropropaneChEBI
MRX-115MeSH
C3F8-GasMeSH
OctafluoropropaneMeSH
PerflutrenChEBI
Chemical FormulaC3F8
Average Molecular Weight188.0193
Monoisotopic Molecular Weight187.98722564
IUPAC Nameoctafluoropropane
Traditional Namedefinity
CAS Registry Number76-19-7
SMILES
FC(F)(F)C(F)(F)C(F)(F)F
InChI Identifier
InChI=1S/C3F8/c4-1(5,2(6,7)8)3(9,10)11
InChI KeyQYSGYZVSCZSLHT-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
Disposition

Biological location

Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-147.6 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.15 g/LNot Available
LogP3Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.15 g/LALOGPS
logP2.96ALOGPS
logP2.78ChemAxon
logS-3.1ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity17.54 m³·mol⁻¹ChemAxon
Polarizability7.1 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]+134.87930932474
DeepCCS[M-H]-132.48830932474
DeepCCS[M-2H]-168.030932474
DeepCCS[M+Na]+142.73130932474
AllCCS[M+H]+137.932859911
AllCCS[M+H-H2O]+134.032859911
AllCCS[M+NH4]+141.532859911
AllCCS[M+Na]+142.632859911
AllCCS[M-H]-116.632859911
AllCCS[M+Na-2H]-118.132859911
AllCCS[M+HCOO]-119.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PerflutrenFC(F)(F)C(F)(F)C(F)(F)F417.0Standard polar33892256
PerflutrenFC(F)(F)C(F)(F)C(F)(F)F323.2Standard non polar33892256
PerflutrenFC(F)(F)C(F)(F)C(F)(F)F339.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Perflutren GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-2900000000-1c4d54db68db7728c4852017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Perflutren 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 - Perflutren 10V, Positive-QTOFsplash10-000i-0900000000-6b79ae428278352a78b92016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Perflutren 20V, Positive-QTOFsplash10-000i-0900000000-6b79ae428278352a78b92016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Perflutren 40V, Positive-QTOFsplash10-000i-0900000000-6b79ae428278352a78b92016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Perflutren 10V, Negative-QTOFsplash10-000i-0900000000-cc191d48d2ad5e868d2a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Perflutren 20V, Negative-QTOFsplash10-000i-0900000000-cc191d48d2ad5e868d2a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Perflutren 40V, Negative-QTOFsplash10-000i-0900000000-cc191d48d2ad5e868d2a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Perflutren 10V, Positive-QTOFsplash10-000i-0900000000-4604890c23cdb9b72a792021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Perflutren 20V, Positive-QTOFsplash10-000i-0900000000-4604890c23cdb9b72a792021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Perflutren 40V, Positive-QTOFsplash10-000i-0900000000-7b496954f720560a7d222021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00556 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00556 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB00556
Phenol Explorer Compound IDNot Available
FooDB IDFDB008899
KNApSAcK IDNot Available
Chemspider ID6192
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkContrast-enhanced ultrasound
METLIN IDNot Available
PubChem Compound6432
PDB IDNot Available
ChEBI ID31980
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. Quinones A, Benenstein R, Saric M: New-onset seizure after perflutren microbubble injection during dobutamine stress echocardiography. Echocardiography. 2013 Apr;30(4):E95-7. doi: 10.1111/echo.12149. Epub 2013 Feb 22. [PubMed:23432576 ]