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Showing metabocard for 1,1,1-Trifluoro-2,4-pentanedione (HMDB0246204)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:14:24 UTC
Update Date2021-09-26 22:55:06 UTC
HMDB IDHMDB0246204
Secondary Accession NumbersNone
Metabolite Identification
Common Name1,1,1-Trifluoro-2,4-pentanedione
Description1,1,1-Trifluoro-2,4-pentanedione, also known as 1,1,1-tfaa or 1,1,1-trifluoroacetylacetone, belongs to the class of organic compounds known as beta-diketones. These are organic compounds containing two keto groups separated by a single carbon atom. Based on a literature review very few articles have been published on 1,1,1-Trifluoro-2,4-pentanedione. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,1,1-trifluoro-2,4-pentanedione is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,1,1-Trifluoro-2,4-pentanedione 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 HMDB0246204 (1,1,1-Trifluoro-2,4-pentanedione)


  Mrv1652309112101142D          

 10  9  0  0  0  0            999 V2000
   -0.6039   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    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
    1.5395   -1.2375    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
    0.8250    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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
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3D MOL for HMDB0246204 (1,1,1-Trifluoro-2,4-pentanedione)

HMDB0246204
     RDKit          3D
1,1,1-Trifluoro-2,4-pentanedione
 15 14  0  0  0  0  0  0  0  0999 V2000
    2.5443    0.1954   -0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2618   -0.4569    0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2507   -1.5299    0.6370 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0095    0.2025   -0.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2048   -0.5639    0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1701   -1.6427    0.6814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5038    0.1128   -0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4934    1.3323    0.4451 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5850   -0.6566    0.1370 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5146    0.3379   -1.5988 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5732    0.3320   -1.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3712   -0.4587    0.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6277    1.2053    0.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1055    1.2160    0.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0611    0.3746   -1.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  4 14  1  0
  4 15  1  0
M  END
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3D SDF for HMDB0246204 (1,1,1-Trifluoro-2,4-pentanedione)


  Mrv1652309112101142D          

 10  9  0  0  0  0            999 V2000
   -0.6039   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    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
    1.5395   -1.2375    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
    0.8250    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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246204

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)CC(=O)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C5H5F3O2/c1-3(9)2-4(10)5(6,7)8/h2H2,1H3

> <INCHI_KEY>
SHXHPUAKLCCLDV-UHFFFAOYSA-N

> <FORMULA>
C5H5F3O2

> <MOLECULAR_WEIGHT>
154.088

> <EXACT_MASS>
154.02416389

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
10.4607255720384

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,1,1-trifluoropentane-2,4-dione

> <ALOGPS_LOGP>
0.44

> <JCHEM_LOGP>
1.460462415333333

> <ALOGPS_LOGS>
-1.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.776098567023357

> <JCHEM_PKA_STRONGEST_BASIC>
-7.429930762384027

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
27.1002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.78e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,1,1-trifluoropentane-2,4-dione

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0246204 (1,1,1-Trifluoro-2,4-pentanedione)

HMDB0246204
     RDKit          3D
1,1,1-Trifluoro-2,4-pentanedione
 15 14  0  0  0  0  0  0  0  0999 V2000
    2.5443    0.1954   -0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2618   -0.4569    0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2507   -1.5299    0.6370 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0095    0.2025   -0.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2048   -0.5639    0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1701   -1.6427    0.6814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5038    0.1128   -0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4934    1.3323    0.4451 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5850   -0.6566    0.1370 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5146    0.3379   -1.5988 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5732    0.3320   -1.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3712   -0.4587    0.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6277    1.2053    0.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1055    1.2160    0.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0611    0.3746   -1.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  4 14  1  0
  4 15  1  0
M  END
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PDB for HMDB0246204 (1,1,1-Trifluoro-2,4-pentanedione)

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      -1.127  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.206  -3.850   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.540  -4.620   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.206  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540  -1.540   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.874  -2.310   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    8  F   UNK     0       1.540   1.540   0.000  0.00  0.00           F+0
HETATM    9  F   UNK     0       3.080  -0.000   0.000  0.00  0.00           F+0
HETATM   10  F   UNK     0       0.000   0.000   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0246204 (1,1,1-Trifluoro-2,4-pentanedione)

COMPND    HMDB0246204
HETATM    1  C1  UNL     1       2.544   0.195  -0.250  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.262  -0.457   0.081  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.251  -1.530   0.637  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.009   0.203  -0.267  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.205  -0.564   0.123  1.00  0.00           C  
HETATM    6  O2  UNL     1      -1.170  -1.643   0.681  1.00  0.00           O  
HETATM    7  C5  UNL     1      -2.504   0.113  -0.234  1.00  0.00           C  
HETATM    8  F1  UNL     1      -2.493   1.332   0.445  1.00  0.00           F  
HETATM    9  F2  UNL     1      -3.585  -0.657   0.137  1.00  0.00           F  
HETATM   10  F3  UNL     1      -2.515   0.338  -1.599  1.00  0.00           F  
HETATM   11  H1  UNL     1       2.573   0.332  -1.370  1.00  0.00           H  
HETATM   12  H2  UNL     1       3.371  -0.459   0.058  1.00  0.00           H  
HETATM   13  H3  UNL     1       2.628   1.205   0.236  1.00  0.00           H  
HETATM   14  H4  UNL     1      -0.106   1.216   0.190  1.00  0.00           H  
HETATM   15  H5  UNL     1      -0.061   0.375  -1.370  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    3    4
CONECT    4    5   14   15
CONECT    5    6    6    7
CONECT    7    8    9   10
END
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SMILES for HMDB0246204 (1,1,1-Trifluoro-2,4-pentanedione)

CC(=O)CC(=O)C(F)(F)F
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INCHI for HMDB0246204 (1,1,1-Trifluoro-2,4-pentanedione)

InChI=1S/C5H5F3O2/c1-3(9)2-4(10)5(6,7)8/h2H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1,1,1-TFAAHMDB
1,1,1-TrifluoroacetylacetoneHMDB
Chemical FormulaC5H5F3O2
Average Molecular Weight154.088
Monoisotopic Molecular Weight154.02416389
IUPAC Name1,1,1-trifluoropentane-2,4-dione
Traditional Name1,1,1-trifluoropentane-2,4-dione
CAS Registry NumberNot Available
SMILES
CC(=O)CC(=O)C(F)(F)F
InChI Identifier
InChI=1S/C5H5F3O2/c1-3(9)2-4(10)5(6,7)8/h2H2,1H3
InChI KeySHXHPUAKLCCLDV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as beta-diketones. These are organic compounds containing two keto groups separated by a single carbon atom.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentBeta-diketones
Alternative Parents
Substituents
  • 1,3-diketone
  • Alpha-haloketone
  • Ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Organofluoride
  • Organohalogen compound
  • 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
logP0.44ALOGPS
logP1.46ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)6.78ChemAxon
pKa (Strongest Basic)-7.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity27.1 m³·mol⁻¹ChemAxon
Polarizability10.46 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]+135.16730932474
DeepCCS[M-H]-132.92630932474
DeepCCS[M-2H]-168.77730932474
DeepCCS[M+Na]+143.32530932474
AllCCS[M+H]+133.932859911
AllCCS[M+H-H2O]+129.832859911
AllCCS[M+NH4]+137.732859911
AllCCS[M+Na]+138.832859911
AllCCS[M-H]-125.132859911
AllCCS[M+Na-2H]-127.332859911
AllCCS[M+HCOO]-129.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,1,1-Trifluoro-2,4-pentanedioneCC(=O)CC(=O)C(F)(F)F926.2Standard polar33892256
1,1,1-Trifluoro-2,4-pentanedioneCC(=O)CC(=O)C(F)(F)F689.6Standard non polar33892256
1,1,1-Trifluoro-2,4-pentanedioneCC(=O)CC(=O)C(F)(F)F686.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1,1,1-Trifluoro-2,4-pentanedione,1TMS,isomer #1CC(=CC(=O)C(F)(F)F)O[Si](C)(C)C915.9Semi standard non polar33892256
1,1,1-Trifluoro-2,4-pentanedione,1TMS,isomer #1CC(=CC(=O)C(F)(F)F)O[Si](C)(C)C860.8Standard non polar33892256
1,1,1-Trifluoro-2,4-pentanedione,1TMS,isomer #1CC(=CC(=O)C(F)(F)F)O[Si](C)(C)C881.8Standard polar33892256
1,1,1-Trifluoro-2,4-pentanedione,1TMS,isomer #2CC(=O)C=C(O[Si](C)(C)C)C(F)(F)F887.2Semi standard non polar33892256
1,1,1-Trifluoro-2,4-pentanedione,1TMS,isomer #2CC(=O)C=C(O[Si](C)(C)C)C(F)(F)F865.8Standard non polar33892256
1,1,1-Trifluoro-2,4-pentanedione,1TMS,isomer #2CC(=O)C=C(O[Si](C)(C)C)C(F)(F)F932.7Standard polar33892256
1,1,1-Trifluoro-2,4-pentanedione,1TMS,isomer #3C=C(CC(=O)C(F)(F)F)O[Si](C)(C)C847.9Semi standard non polar33892256
1,1,1-Trifluoro-2,4-pentanedione,1TMS,isomer #3C=C(CC(=O)C(F)(F)F)O[Si](C)(C)C871.8Standard non polar33892256
1,1,1-Trifluoro-2,4-pentanedione,1TMS,isomer #3C=C(CC(=O)C(F)(F)F)O[Si](C)(C)C886.8Standard polar33892256
1,1,1-Trifluoro-2,4-pentanedione,2TMS,isomer #1C=C(C=C(O[Si](C)(C)C)C(F)(F)F)O[Si](C)(C)C984.3Semi standard non polar33892256
1,1,1-Trifluoro-2,4-pentanedione,2TMS,isomer #1C=C(C=C(O[Si](C)(C)C)C(F)(F)F)O[Si](C)(C)C1060.3Standard non polar33892256
1,1,1-Trifluoro-2,4-pentanedione,2TMS,isomer #1C=C(C=C(O[Si](C)(C)C)C(F)(F)F)O[Si](C)(C)C984.3Standard polar33892256
1,1,1-Trifluoro-2,4-pentanedione,1TBDMS,isomer #1CC(=CC(=O)C(F)(F)F)O[Si](C)(C)C(C)(C)C1134.6Semi standard non polar33892256
1,1,1-Trifluoro-2,4-pentanedione,1TBDMS,isomer #1CC(=CC(=O)C(F)(F)F)O[Si](C)(C)C(C)(C)C1052.8Standard non polar33892256
1,1,1-Trifluoro-2,4-pentanedione,1TBDMS,isomer #1CC(=CC(=O)C(F)(F)F)O[Si](C)(C)C(C)(C)C1057.4Standard polar33892256
1,1,1-Trifluoro-2,4-pentanedione,1TBDMS,isomer #2CC(=O)C=C(O[Si](C)(C)C(C)(C)C)C(F)(F)F1108.2Semi standard non polar33892256
1,1,1-Trifluoro-2,4-pentanedione,1TBDMS,isomer #2CC(=O)C=C(O[Si](C)(C)C(C)(C)C)C(F)(F)F1055.2Standard non polar33892256
1,1,1-Trifluoro-2,4-pentanedione,1TBDMS,isomer #2CC(=O)C=C(O[Si](C)(C)C(C)(C)C)C(F)(F)F1105.8Standard polar33892256
1,1,1-Trifluoro-2,4-pentanedione,1TBDMS,isomer #3C=C(CC(=O)C(F)(F)F)O[Si](C)(C)C(C)(C)C1053.2Semi standard non polar33892256
1,1,1-Trifluoro-2,4-pentanedione,1TBDMS,isomer #3C=C(CC(=O)C(F)(F)F)O[Si](C)(C)C(C)(C)C1063.0Standard non polar33892256
1,1,1-Trifluoro-2,4-pentanedione,1TBDMS,isomer #3C=C(CC(=O)C(F)(F)F)O[Si](C)(C)C(C)(C)C1068.7Standard polar33892256
1,1,1-Trifluoro-2,4-pentanedione,2TBDMS,isomer #1C=C(C=C(O[Si](C)(C)C(C)(C)C)C(F)(F)F)O[Si](C)(C)C(C)(C)C1421.6Semi standard non polar33892256
1,1,1-Trifluoro-2,4-pentanedione,2TBDMS,isomer #1C=C(C=C(O[Si](C)(C)C(C)(C)C)C(F)(F)F)O[Si](C)(C)C(C)(C)C1445.8Standard non polar33892256
1,1,1-Trifluoro-2,4-pentanedione,2TBDMS,isomer #1C=C(C=C(O[Si](C)(C)C(C)(C)C)C(F)(F)F)O[Si](C)(C)C(C)(C)C1270.9Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1,1,1-Trifluoro-2,4-pentanedione GC-MS (Non-derivatized) - 70eV, Positivesplash10-000f-9100000000-f520d197bb3d4176f8a82021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,1,1-Trifluoro-2,4-pentanedione 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 - 1,1,1-Trifluoro-2,4-pentanedione 10V, Positive-QTOFsplash10-0a4i-0900000000-e550532a8b4954fb9aa92021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1,1-Trifluoro-2,4-pentanedione 20V, Positive-QTOFsplash10-0a4l-9400000000-ecf1bfea52344bc983a02021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1,1-Trifluoro-2,4-pentanedione 40V, Positive-QTOFsplash10-0uxr-9200000000-46d151a0d0a40a96de852021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1,1-Trifluoro-2,4-pentanedione 10V, Negative-QTOFsplash10-0udi-0900000000-df8b02c428820f530cc92021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1,1-Trifluoro-2,4-pentanedione 20V, Negative-QTOFsplash10-0ik9-1900000000-e4f9aa1e417a4e9e94972021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1,1-Trifluoro-2,4-pentanedione 40V, Negative-QTOFsplash10-015l-9200000000-ad5c292f7fb7753f637d2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart 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 IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID66573
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound73943
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 ]