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Showing metabocard for Ethyl isopropyl ketone (HMDB0005846)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2007-04-12 15:42:09 UTC
Update Date2023-02-21 17:17:10 UTC
HMDB IDHMDB0005846
Secondary Accession Numbers
  • HMDB05846
Metabolite Identification
Common NameEthyl isopropyl ketone
DescriptionEthyl isopropyl ketone, also known as 2-methyl-3-pentanal or 2-methylpentan-3-one, belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. Ethyl isopropyl ketone (or ethyl isopropyl ketone) is a volatile organic compound. Ethyl isopropyl ketone is a mint tasting compound. ethyl isopropyl ketone has been detected, but not quantified in corns. This could make ethyl isopropyl ketone a potential biomarker for the consumption of these foods. Volatile organic compounds from feces have the potential to help in the diagnosis of gastrointestinal disease. Ethyl isopropyl ketone is a component of the feces in the normal population and is also occasionally found as a volatile component of normal human biofluids. Ethyl isopropyl ketone is an aliphatic ketone used as a reagent in organic chemistry and as a solvent.
Structure
Data?1676999829
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0005846 (Ethyl isopropyl ketone)


  Mrv1652305271900112D          

  7  6  0  0  0  0            999 V2000
   17.5282   -5.5131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2425   -4.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5282   -4.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8138   -4.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9570   -4.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2425   -3.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0993   -4.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  7  1  0  0  0  0
M  END
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3D MOL for HMDB0005846 (Ethyl isopropyl ketone)

HMDB0005846
     RDKit          3D
Ethyl isopropyl ketone
 19 18  0  0  0  0  0  0  0  0999 V2000
    2.7120    0.4428    0.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4124    0.3057   -0.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3430   -0.3050    0.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5366   -0.6407    1.5847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9796   -0.5000   -0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9625   -1.1346    0.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4921    0.8659   -0.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8526   -0.4595    1.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5275    0.4674   -0.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7751    1.3830    0.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6185   -0.3736   -1.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0636    1.3033   -0.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8859   -1.0891   -1.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3888   -0.3371    1.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8058   -1.5352    0.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4934   -1.9555    1.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4342    1.6082    0.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8577    1.2281   -1.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5412    0.7258   -0.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  5 13  1  0
  6 14  1  0
  6 15  1  0
  6 16  1  0
  7 17  1  0
  7 18  1  0
  7 19  1  0
M  END
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3D SDF for HMDB0005846 (Ethyl isopropyl ketone)


  Mrv1652305271900112D          

  7  6  0  0  0  0            999 V2000
   17.5282   -5.5131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2425   -4.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5282   -4.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8138   -4.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9570   -4.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2425   -3.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0993   -4.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0005846

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O/c1-4-6(7)5(2)3/h5H,4H2,1-3H3

> <INCHI_KEY>
HYTRYEXINDDXJK-UHFFFAOYSA-N

> <FORMULA>
C6H12O

> <MOLECULAR_WEIGHT>
100.1589

> <EXACT_MASS>
100.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
12.04904457515055

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylpentan-3-one

> <ALOGPS_LOGP>
1.45

> <JCHEM_LOGP>
2.050337780666667

> <ALOGPS_LOGS>
-0.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.395869903634287

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
30.0231

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methyl-3-pentanone

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0005846 (Ethyl isopropyl ketone)

HMDB0005846
     RDKit          3D
Ethyl isopropyl ketone
 19 18  0  0  0  0  0  0  0  0999 V2000
    2.7120    0.4428    0.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4124    0.3057   -0.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3430   -0.3050    0.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5366   -0.6407    1.5847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9796   -0.5000   -0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9625   -1.1346    0.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4921    0.8659   -0.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8526   -0.4595    1.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5275    0.4674   -0.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7751    1.3830    0.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6185   -0.3736   -1.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0636    1.3033   -0.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8859   -1.0891   -1.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3888   -0.3371    1.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8058   -1.5352    0.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4934   -1.9555    1.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4342    1.6082    0.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8577    1.2281   -1.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5412    0.7258   -0.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  5 13  1  0
  6 14  1  0
  6 15  1  0
  6 16  1  0
  7 17  1  0
  7 18  1  0
  7 19  1  0
M  END
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PDB for HMDB0005846 (Ethyl isopropyl ketone)

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  O   UNK     0      32.719 -10.291   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      34.053  -7.981   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      32.719  -8.751   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      31.386  -7.981   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      35.386  -8.751   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      34.053  -6.441   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      30.052  -8.751   0.000  0.00  0.00           C+0
CONECT    1    3                                                            
CONECT    2    3    5    6                                                  
CONECT    3    1    2    4                                                  
CONECT    4    3    7                                                       
CONECT    5    2                                                            
CONECT    6    2                                                            
CONECT    7    4                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0005846 (Ethyl isopropyl ketone)

COMPND    HMDB0005846
HETATM    1  C1  UNL     1       2.712   0.443   0.406  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.412   0.306  -0.355  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.343  -0.305   0.448  1.00  0.00           C  
HETATM    4  O1  UNL     1       0.537  -0.641   1.585  1.00  0.00           O  
HETATM    5  C4  UNL     1      -0.980  -0.500  -0.168  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.962  -1.135   0.781  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.492   0.866  -0.582  1.00  0.00           C  
HETATM    8  H1  UNL     1       2.853  -0.459   1.005  1.00  0.00           H  
HETATM    9  H2  UNL     1       3.527   0.467  -0.364  1.00  0.00           H  
HETATM   10  H3  UNL     1       2.775   1.383   0.985  1.00  0.00           H  
HETATM   11  H4  UNL     1       1.618  -0.374  -1.221  1.00  0.00           H  
HETATM   12  H5  UNL     1       1.064   1.303  -0.723  1.00  0.00           H  
HETATM   13  H6  UNL     1      -0.886  -1.089  -1.122  1.00  0.00           H  
HETATM   14  H7  UNL     1      -2.389  -0.337   1.424  1.00  0.00           H  
HETATM   15  H8  UNL     1      -2.806  -1.535   0.179  1.00  0.00           H  
HETATM   16  H9  UNL     1      -1.493  -1.955   1.331  1.00  0.00           H  
HETATM   17  H10 UNL     1      -1.434   1.608   0.240  1.00  0.00           H  
HETATM   18  H11 UNL     1      -0.858   1.228  -1.405  1.00  0.00           H  
HETATM   19  H12 UNL     1      -2.541   0.726  -0.921  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3   11   12
CONECT    3    4    4    5
CONECT    5    6    7   13
CONECT    6   14   15   16
CONECT    7   17   18   19
END
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SMILES for HMDB0005846 (Ethyl isopropyl ketone)

CCC(=O)C(C)C
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INCHI for HMDB0005846 (Ethyl isopropyl ketone)

InChI=1S/C6H12O/c1-4-6(7)5(2)3/h5H,4H2,1-3H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Methyl-3-pentanalHMDB
2-Methyl-3-pentanoneHMDB
2-Methylpentan-3-oneHMDB
4-Methyl-3-pentanoneHMDB
iso-C3H7COC2H5HMDB
Isopropyl ethyl ketoneHMDB
Chemical FormulaC6H12O
Average Molecular Weight100.1589
Monoisotopic Molecular Weight100.088815006
IUPAC Name2-methylpentan-3-one
Traditional Name4-methyl-3-pentanone
CAS Registry Number565-69-5
SMILES
CCC(=O)C(C)C
InChI Identifier
InChI=1S/C6H12O/c1-4-6(7)5(2)3/h5H,4H2,1-3H3
InChI KeyHYTRYEXINDDXJK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentKetones
Alternative Parents
Substituents
  • Ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
RoleNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point113.5 °CNot Available
Water Solubility15.5 mg/mL at 25 °CNot Available
LogP1.331 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility15.9 g/LALOGPS
logP1.45ALOGPS
logP2.05ChemAxon
logS-0.8ALOGPS
pKa (Strongest Basic)-7.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity30.02 m³·mol⁻¹ChemAxon
Polarizability12.05 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
DarkChem[M+H]+121.31831661259
DarkChem[M-H]-116.92631661259
DeepCCS[M+H]+125.58830932474
DeepCCS[M-H]-123.46130932474
DeepCCS[M-2H]-159.31430932474
DeepCCS[M+Na]+134.08830932474
AllCCS[M+H]+125.132859911
AllCCS[M+H-H2O]+120.832859911
AllCCS[M+NH4]+129.232859911
AllCCS[M+Na]+130.332859911
AllCCS[M-H]-129.132859911
AllCCS[M+Na-2H]-133.032859911
AllCCS[M+HCOO]-137.432859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.3.43 minutes32390414
Predicted by Siyang on May 30, 202214.262 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.98 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid35.0 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1817.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid543.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid190.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid346.7 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid156.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid546.9 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid581.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)124.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1058.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid397.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1250.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid347.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid333.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate454.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA473.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water51.2 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Ethyl isopropyl ketoneCCC(=O)C(C)C1009.2Standard polar33892256
Ethyl isopropyl ketoneCCC(=O)C(C)C714.8Standard non polar33892256
Ethyl isopropyl ketoneCCC(=O)C(C)C737.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Ethyl isopropyl ketone,1TMS,isomer #1CCC(O[Si](C)(C)C)=C(C)C983.2Semi standard non polar33892256
Ethyl isopropyl ketone,1TMS,isomer #1CCC(O[Si](C)(C)C)=C(C)C941.6Standard non polar33892256
Ethyl isopropyl ketone,1TMS,isomer #1CCC(O[Si](C)(C)C)=C(C)C974.6Standard polar33892256
Ethyl isopropyl ketone,1TMS,isomer #2CC=C(O[Si](C)(C)C)C(C)C926.4Semi standard non polar33892256
Ethyl isopropyl ketone,1TMS,isomer #2CC=C(O[Si](C)(C)C)C(C)C887.8Standard non polar33892256
Ethyl isopropyl ketone,1TMS,isomer #2CC=C(O[Si](C)(C)C)C(C)C1006.5Standard polar33892256
Ethyl isopropyl ketone,1TBDMS,isomer #1CCC(O[Si](C)(C)C(C)(C)C)=C(C)C1200.1Semi standard non polar33892256
Ethyl isopropyl ketone,1TBDMS,isomer #1CCC(O[Si](C)(C)C(C)(C)C)=C(C)C1142.2Standard non polar33892256
Ethyl isopropyl ketone,1TBDMS,isomer #1CCC(O[Si](C)(C)C(C)(C)C)=C(C)C1173.3Standard polar33892256
Ethyl isopropyl ketone,1TBDMS,isomer #2CC=C(O[Si](C)(C)C(C)(C)C)C(C)C1142.6Semi standard non polar33892256
Ethyl isopropyl ketone,1TBDMS,isomer #2CC=C(O[Si](C)(C)C(C)(C)C)C(C)C1121.0Standard non polar33892256
Ethyl isopropyl ketone,1TBDMS,isomer #2CC=C(O[Si](C)(C)C(C)(C)C)C(C)C1196.6Standard polar33892256
Spectra
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Campylobacter jejuni infection		 details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB007633
KNApSAcK IDC00052649
Chemspider ID10791
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkEthyl isopropyl ketone
METLIN IDNot Available
PubChem Compound11265
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1178591
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Zlatkis A, Liebich HM: Profile of volatile metabolites in human urine. Clin Chem. 1971 Jul;17(7):592-4. [PubMed:5556886 ]
  2. Garner CE, Smith S, de Lacy Costello B, White P, Spencer R, Probert CS, Ratcliffe NM: Volatile organic compounds from feces and their potential for diagnosis of gastrointestinal disease. FASEB J. 2007 Jun;21(8):1675-88. Epub 2007 Feb 21. [PubMed:17314143 ]