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Showing metabocard for Ketomethylvaleric acid (HMDB0253791)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 12:38:56 UTC
Update Date2022-11-23 22:13:43 UTC
HMDB IDHMDB0253791
Secondary Accession NumbersNone
Metabolite Identification
Common NameKetomethylvaleric acid
DescriptionKetomethylvaleric acid belongs to the class of organic compounds known as methyl-branched fatty acids. These are fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present. Based on a literature review very few articles have been published on Ketomethylvaleric acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ketomethylvaleric acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ketomethylvaleric acid 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 HMDB0253791 (Ketomethylvaleric acid)


  Mrv1652309112114392D          

  9  8  0  0  0  0            999 V2000
    0.5230    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -1.1270    0.0000 O   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  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
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3D MOL for HMDB0253791 (Ketomethylvaleric acid)

HMDB0253791
     RDKit          3D
ketomethylvaleric acid
 19 18  0  0  0  0  0  0  0  0999 V2000
   -2.3158   -1.1792   -0.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995   -1.0192    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5226    0.3991   -0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8499    0.7889    0.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9910    2.2252   -0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1299    2.5506   -1.1713 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9426    0.0468   -0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8167    0.6320   -1.0601 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0352   -1.3233   -0.2116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9820   -0.5224    0.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3256   -0.9175   -1.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6117   -2.2242   -0.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2135   -1.6778   -0.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9010   -1.3482    1.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2525    1.1199    0.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5132    0.6010   -1.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9413    0.6200    1.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9668    2.9411    0.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8640   -1.7129    0.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  4  7  1  0
  7  8  2  0
  7  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
  9 19  1  0
M  END
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3D SDF for HMDB0253791 (Ketomethylvaleric acid)


  Mrv1652309112114392D          

  9  8  0  0  0  0            999 V2000
    0.5230    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -1.1270    0.0000 O   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  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253791

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O3/c1-2-3-5(4-7)6(8)9/h4-5H,2-3H2,1H3,(H,8,9)

> <INCHI_KEY>
VNRIWZBKVPOKDE-UHFFFAOYSA-N

> <FORMULA>
C6H10O3

> <MOLECULAR_WEIGHT>
130.143

> <EXACT_MASS>
130.062994182

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
13.122227458269023

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-formylpentanoic acid

> <ALOGPS_LOGP>
0.79

> <JCHEM_LOGP>
0.9423900876666667

> <ALOGPS_LOGS>
-0.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.976144662304854

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.322482301149448

> <JCHEM_PKA_STRONGEST_BASIC>
-7.239182670364677

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
31.838900000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.30e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-formylpentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0253791 (Ketomethylvaleric acid)

HMDB0253791
     RDKit          3D
ketomethylvaleric acid
 19 18  0  0  0  0  0  0  0  0999 V2000
   -2.3158   -1.1792   -0.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995   -1.0192    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5226    0.3991   -0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8499    0.7889    0.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9910    2.2252   -0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1299    2.5506   -1.1713 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9426    0.0468   -0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8167    0.6320   -1.0601 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0352   -1.3233   -0.2116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9820   -0.5224    0.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3256   -0.9175   -1.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6117   -2.2242   -0.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2135   -1.6778   -0.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9010   -1.3482    1.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2525    1.1199    0.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5132    0.6010   -1.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9413    0.6200    1.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9668    2.9411    0.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8640   -1.7129    0.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  4  7  1  0
  7  8  2  0
  7  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
  9 19  1  0
M  END
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PDB for HMDB0253791 (Ketomethylvaleric acid)

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       0.976   0.976   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310   0.206   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.644  -2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.644  -3.644   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.977  -4.414   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.977  -1.334   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.977   0.206   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       6.311  -2.104   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    4    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0253791 (Ketomethylvaleric acid)

COMPND    HMDB0253791
HETATM    1  C1  UNL     1      -2.316  -1.179  -0.546  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.900  -1.019   0.021  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.523   0.399  -0.199  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.850   0.789   0.298  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.991   2.225  -0.028  1.00  0.00           C  
HETATM    6  O1  UNL     1       1.130   2.551  -1.171  1.00  0.00           O  
HETATM    7  C6  UNL     1       1.943   0.047  -0.356  1.00  0.00           C  
HETATM    8  O2  UNL     1       2.817   0.632  -1.060  1.00  0.00           O  
HETATM    9  O3  UNL     1       2.035  -1.323  -0.212  1.00  0.00           O  
HETATM   10  H1  UNL     1      -2.982  -0.522   0.037  1.00  0.00           H  
HETATM   11  H2  UNL     1      -2.326  -0.918  -1.626  1.00  0.00           H  
HETATM   12  H3  UNL     1      -2.612  -2.224  -0.464  1.00  0.00           H  
HETATM   13  H4  UNL     1      -0.214  -1.678  -0.566  1.00  0.00           H  
HETATM   14  H5  UNL     1      -0.901  -1.348   1.058  1.00  0.00           H  
HETATM   15  H6  UNL     1      -1.253   1.120   0.236  1.00  0.00           H  
HETATM   16  H7  UNL     1      -0.513   0.601  -1.303  1.00  0.00           H  
HETATM   17  H8  UNL     1       0.941   0.620   1.398  1.00  0.00           H  
HETATM   18  H9  UNL     1       0.967   2.941   0.756  1.00  0.00           H  
HETATM   19  H10 UNL     1       2.864  -1.713   0.215  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3   13   14
CONECT    3    4   15   16
CONECT    4    5    7   17
CONECT    5    6    6   18
CONECT    7    8    8    9
CONECT    9   19
END
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SMILES for HMDB0253791 (Ketomethylvaleric acid)

CCCC(C=O)C(O)=O
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INCHI for HMDB0253791 (Ketomethylvaleric acid)

InChI=1S/C6H10O3/c1-2-3-5(4-7)6(8)9/h4-5H,2-3H2,1H3,(H,8,9)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
KetomethylvalerateGenerator
Chemical FormulaC6H10O3
Average Molecular Weight130.143
Monoisotopic Molecular Weight130.062994182
IUPAC Name2-formylpentanoic acid
Traditional Name2-formylpentanoic acid
CAS Registry NumberNot Available
SMILES
CCCC(C=O)C(O)=O
InChI Identifier
InChI=1S/C6H10O3/c1-2-3-5(4-7)6(8)9/h4-5H,2-3H2,1H3,(H,8,9)
InChI KeyVNRIWZBKVPOKDE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as methyl-branched fatty acids. These are fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentMethyl-branched fatty acids
Alternative Parents
Substituents
  • Methyl-branched fatty acid
  • 1,3-dicarbonyl compound
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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
logP0.79ALOGPS
logP0.94ChemAxon
logS-0.39ALOGPS
pKa (Strongest Acidic)4.32ChemAxon
pKa (Strongest Basic)-7.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.37 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity31.84 m³·mol⁻¹ChemAxon
Polarizability13.12 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+130.9930932474
DeepCCS[M-H]-128.22530932474
DeepCCS[M-2H]-164.65930932474
DeepCCS[M+Na]+139.45130932474
AllCCS[M+H]+131.632859911
AllCCS[M+H-H2O]+127.432859911
AllCCS[M+NH4]+135.532859911
AllCCS[M+Na]+136.632859911
AllCCS[M-H]-127.732859911
AllCCS[M+Na-2H]-130.432859911
AllCCS[M+HCOO]-133.432859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202210.2276 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.33 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1244.6 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid344.0 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid115.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid221.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid108.4 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid364.4 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 Acid423.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)103.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid766.0 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid307.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1004.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid242.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid297.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate428.4 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA261.8 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water146.8 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
ketomethylvaleric acidCCCC(C=O)C(O)=O2245.0Standard polar33892256
ketomethylvaleric acidCCCC(C=O)C(O)=O979.9Standard non polar33892256
ketomethylvaleric acidCCCC(C=O)C(O)=O1091.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
ketomethylvaleric acid,2TMS,isomer #1CCCC(=CO[Si](C)(C)C)C(=O)O[Si](C)(C)C1348.4Semi standard non polar33892256
ketomethylvaleric acid,2TMS,isomer #1CCCC(=CO[Si](C)(C)C)C(=O)O[Si](C)(C)C1267.1Standard non polar33892256
ketomethylvaleric acid,2TMS,isomer #1CCCC(=CO[Si](C)(C)C)C(=O)O[Si](C)(C)C1366.7Standard polar33892256
ketomethylvaleric acid,2TBDMS,isomer #1CCCC(=CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C1764.1Semi standard non polar33892256
ketomethylvaleric acid,2TBDMS,isomer #1CCCC(=CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C1659.8Standard non polar33892256
ketomethylvaleric acid,2TBDMS,isomer #1CCCC(=CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C1680.1Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Ketomethylvaleric acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-005c-9200000000-d92bff1318031b51afe32021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ketomethylvaleric acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ketomethylvaleric acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ketomethylvaleric acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ketomethylvaleric acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ketomethylvaleric acid GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ketomethylvaleric acid 10V, Positive-QTOFsplash10-0a4r-9100000000-7e206cbc98f490cef4942021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ketomethylvaleric acid 20V, Positive-QTOFsplash10-0a4i-9000000000-1b7762c2af30b0f117122021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ketomethylvaleric acid 40V, Positive-QTOFsplash10-052f-9000000000-6afb3ca6dc1f696a20512021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ketomethylvaleric acid 10V, Negative-QTOFsplash10-004i-5900000000-792b5e5b15b882dc41cd2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ketomethylvaleric acid 20V, Negative-QTOFsplash10-0019-9000000000-1e47449df08dd30a34862021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ketomethylvaleric acid 40V, Negative-QTOFsplash10-0a5c-9000000000-b4313c3b8fdf44f7fdbc2021-10-12Wishart 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 IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID14381107
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound19743428
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 ]