Hmdb loader

Showing metabocard for Dimethylmalonic acid (HMDB0002001)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2006-05-22 14:17:31 UTC
Update Date2023-02-21 17:16:02 UTC
HMDB IDHMDB0002001
Secondary Accession Numbers
  • HMDB02001
Metabolite Identification
Common NameDimethylmalonic acid
DescriptionDimethylmalonic acid is a dicarboxylic acid that is malonic acid in which both methylene hydrogens have been replaced by methyl groups. It has a role as a fatty acid synthesis inhibitor. Dimethylmalonic acid, also known as 2,2-dimethylmalonate or propanedioate, belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. Dimethylmalonic acid is a very hydrophobic molecule, practically insoluble in water, and relatively neutral.
Structure
Data?1676999762
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0002001 (Dimethylmalonic acid)


  Mrv1652305271900102D          

  9  8  0  0  0  0            999 V2000
   14.8255  -10.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5400  -10.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2545  -10.8812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5400   -9.6437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1110  -10.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3966  -10.8812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8255  -11.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8255  -10.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1110   -9.6437    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
  2  4  2  0  0  0  0
  1  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  5  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0002001 (Dimethylmalonic acid)

HMDB0002001
     RDKit          3D
Dimethylmalonic acid
 17 16  0  0  0  0  0  0  0  0999 V2000
    0.1648    1.0906   -0.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0220   -0.1090    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1528   -1.4122   -0.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0470   -0.0483    1.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7161    0.0257    2.2290 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3778   -0.0747    0.6582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3702   -0.0852    0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1937   -1.0167    0.4027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8234    0.9687    1.3987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1996    0.9110   -1.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1953    1.4839   -0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763    1.9090   -0.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0065   -2.2232    0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1622   -1.4850   -1.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6560   -1.4848   -1.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7349    0.3618   -0.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8031    1.1885    1.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  2  7  1  0
  7  8  2  0
  7  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  3 14  1  0
  3 15  1  0
  6 16  1  0
  9 17  1  0
M  END
Download

3D SDF for HMDB0002001 (Dimethylmalonic acid)


  Mrv1652305271900102D          

  9  8  0  0  0  0            999 V2000
   14.8255  -10.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5400  -10.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2545  -10.8812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5400   -9.6437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1110  -10.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3966  -10.8812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8255  -11.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8255  -10.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1110   -9.6437    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
  2  4  2  0  0  0  0
  1  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  5  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0002001

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H8O4/c1-5(2,3(6)7)4(8)9/h1-2H3,(H,6,7)(H,8,9)

> <INCHI_KEY>
OREAFAJWWJHCOT-UHFFFAOYSA-N

> <FORMULA>
C5H8O4

> <MOLECULAR_WEIGHT>
132.1146

> <EXACT_MASS>
132.042258744

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
11.864207570757447

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dimethylpropanedioic acid

> <ALOGPS_LOGP>
0.22

> <JCHEM_LOGP>
0.7678833120000002

> <ALOGPS_LOGS>
0.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.502721330205223

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4934249814742135

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
28.063299999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.61e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimethylmalonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0002001 (Dimethylmalonic acid)

HMDB0002001
     RDKit          3D
Dimethylmalonic acid
 17 16  0  0  0  0  0  0  0  0999 V2000
    0.1648    1.0906   -0.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0220   -0.1090    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1528   -1.4122   -0.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0470   -0.0483    1.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7161    0.0257    2.2290 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3778   -0.0747    0.6582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3702   -0.0852    0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1937   -1.0167    0.4027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8234    0.9687    1.3987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1996    0.9110   -1.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1953    1.4839   -0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763    1.9090   -0.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0065   -2.2232    0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1622   -1.4850   -1.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6560   -1.4848   -1.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7349    0.3618   -0.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8031    1.1885    1.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  2  7  1  0
  7  8  2  0
  7  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  3 14  1  0
  3 15  1  0
  6 16  1  0
  9 17  1  0
M  END
Download

PDB for HMDB0002001 (Dimethylmalonic acid)

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  C   UNK     0      27.674 -20.312   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      29.008 -19.542   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      30.342 -20.312   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      29.008 -18.002   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      26.341 -19.542   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      25.007 -20.312   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      27.674 -21.852   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      27.674 -18.772   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      26.341 -18.002   0.000  0.00  0.00           O+0
CONECT    1    2    5    7    8                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    1    6    9                                                  
CONECT    6    5                                                            
CONECT    7    1                                                            
CONECT    8    1                                                            
CONECT    9    5                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
Download

3D PDB for HMDB0002001 (Dimethylmalonic acid)

COMPND    HMDB0002001
HETATM    1  C1  UNL     1       0.165   1.091  -0.900  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.022  -0.109   0.002  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.153  -1.412  -0.740  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.047  -0.048   1.035  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.716   0.026   2.229  1.00  0.00           O  
HETATM    6  O2  UNL     1       2.378  -0.075   0.658  1.00  0.00           O  
HETATM    7  C5  UNL     1      -1.370  -0.085   0.592  1.00  0.00           C  
HETATM    8  O3  UNL     1      -2.194  -1.017   0.403  1.00  0.00           O  
HETATM    9  O4  UNL     1      -1.823   0.969   1.399  1.00  0.00           O  
HETATM   10  H1  UNL     1      -0.200   0.911  -1.932  1.00  0.00           H  
HETATM   11  H2  UNL     1       1.195   1.484  -0.893  1.00  0.00           H  
HETATM   12  H3  UNL     1      -0.476   1.909  -0.485  1.00  0.00           H  
HETATM   13  H4  UNL     1      -0.006  -2.223   0.005  1.00  0.00           H  
HETATM   14  H5  UNL     1       1.162  -1.485  -1.214  1.00  0.00           H  
HETATM   15  H6  UNL     1      -0.656  -1.485  -1.483  1.00  0.00           H  
HETATM   16  H7  UNL     1       2.735   0.362  -0.165  1.00  0.00           H  
HETATM   17  H8  UNL     1      -2.803   1.189   1.489  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3    4    7
CONECT    3   13   14   15
CONECT    4    5    5    6
CONECT    6   16
CONECT    7    8    8    9
CONECT    9   17
END
Download

SMILES for HMDB0002001 (Dimethylmalonic acid)

CC(C)(C(O)=O)C(O)=O
Download

INCHI for HMDB0002001 (Dimethylmalonic acid)

InChI=1S/C5H8O4/c1-5(2,3(6)7)4(8)9/h1-2H3,(H,6,7)(H,8,9)
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
2,2-Dimethylmalonic acidChEBI
2,2-DimethylmalonateGenerator
DimethylmalonateGenerator
2,2-PropanedicarboxylateHMDB
2,2-Propanedicarboxylic acidHMDB
PropanedioateHMDB
Propanedioic acidHMDB
Propanedioic acid dimethylHMDB
Hydrogen 2,2-dimethylmalonateMeSH, HMDB
Dimethyl-malonateGenerator, HMDB
Chemical FormulaC5H8O4
Average Molecular Weight132.1146
Monoisotopic Molecular Weight132.042258744
IUPAC Namedimethylpropanedioic acid
Traditional Namedimethylmalonic acid
CAS Registry Number595-46-0
SMILES
CC(C)(C(O)=O)C(O)=O
InChI Identifier
InChI=1S/C5H8O4/c1-5(2,3(6)7)4(8)9/h1-2H3,(H,6,7)(H,8,9)
InChI KeyOREAFAJWWJHCOT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassDicarboxylic acids and derivatives
Direct ParentDicarboxylic acids and derivatives
Alternative Parents
Substituents
  • Dicarboxylic acid or derivatives
  • Carboxylic acid
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point192 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility90 mg/mL at 13 °CNot Available
LogP0.39HANSCH,C ET AL. (1995)
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility161 g/LALOGPS
logP0.22ALOGPS
logP0.77ChemAxon
logS0.09ALOGPS
pKa (Strongest Acidic)2.49ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.6 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity28.06 m³·mol⁻¹ChemAxon
Polarizability11.86 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
DarkChem[M+H]+128.68631661259
DarkChem[M-H]-121.47731661259
DeepCCS[M+H]+126.93330932474
DeepCCS[M-H]-123.87230932474
DeepCCS[M-2H]-160.77830932474
DeepCCS[M+Na]+135.61530932474
AllCCS[M+H]+130.532859911
AllCCS[M+H-H2O]+126.532859911
AllCCS[M+NH4]+134.332859911
AllCCS[M+Na]+135.432859911
AllCCS[M-H]-124.732859911
AllCCS[M+Na-2H]-127.532859911
AllCCS[M+HCOO]-130.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Dimethylmalonic acidCC(C)(C(O)=O)C(O)=O1951.1Standard polar33892256
Dimethylmalonic acidCC(C)(C(O)=O)C(O)=O999.2Standard non polar33892256
Dimethylmalonic acidCC(C)(C(O)=O)C(O)=O1142.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Dimethylmalonic acid,1TMS,isomer #1CC(C)(C(=O)O)C(=O)O[Si](C)(C)C1156.0Semi standard non polar33892256
Dimethylmalonic acid,2TMS,isomer #1CC(C)(C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C1210.8Semi standard non polar33892256
Dimethylmalonic acid,1TBDMS,isomer #1CC(C)(C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C1415.0Semi standard non polar33892256
Dimethylmalonic acid,2TBDMS,isomer #1CC(C)(C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C1673.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Dimethylmalonic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0016-9500000000-6ae6881b7f58dd873baa2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dimethylmalonic acid GC-MS (2 TMS) - 70eV, Positivesplash10-00dr-9220000000-91f0897b98d721a57e242017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dimethylmalonic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dimethylmalonic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Dimethylmalonic acid Quattro_QQQ 10V, Positive-QTOF (Annotated)splash10-000i-9200000000-aadfde1ffd36023717762012-07-25HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Dimethylmalonic acid Quattro_QQQ 25V, Positive-QTOF (Annotated)splash10-0079-9000000000-7ac28cae4690287541a42012-07-25HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Dimethylmalonic acid Quattro_QQQ 40V, Positive-QTOF (Annotated)splash10-00di-9000000000-83a2efe5a86f0cd29d422012-07-25HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethylmalonic acid 10V, Positive-QTOFsplash10-00m0-4900000000-81d3e3cf0beb47cfa1e02017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethylmalonic acid 20V, Positive-QTOFsplash10-014u-9200000000-d21acc19f9ad7c605bd92017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethylmalonic acid 40V, Positive-QTOFsplash10-00kf-9000000000-fbf6acfdf307678aa4632017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethylmalonic acid 10V, Negative-QTOFsplash10-001i-4900000000-3ca24f6e5e866d4f47c72017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethylmalonic acid 20V, Negative-QTOFsplash10-000i-9100000000-8135c579f3735ce2ee652017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethylmalonic acid 40V, Negative-QTOFsplash10-000i-9000000000-dcc83d37d9c4f614eb9e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethylmalonic acid 10V, Negative-QTOFsplash10-0019-9500000000-deb9eaf8b93e554b5b0f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethylmalonic acid 20V, Negative-QTOFsplash10-000i-9000000000-a5885a431954f24e265e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethylmalonic acid 40V, Negative-QTOFsplash10-000f-9000000000-03a8d7c21d34c257629b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethylmalonic acid 10V, Positive-QTOFsplash10-000l-9200000000-22eb890c0e18ce920ac12021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethylmalonic acid 20V, Positive-QTOFsplash10-0006-9000000000-8efb9c72af07fc3f670d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethylmalonic acid 40V, Positive-QTOFsplash10-0006-9000000000-9eae258f797d8c30f34a2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Experimental 1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, experimental)2012-12-05Wishart LabView Spectrum
Experimental 2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)2012-12-05Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Feces
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022787
KNApSAcK IDC00053114
Chemspider ID11195
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID6425
PubChem Compound11686
PDB IDNot Available
ChEBI ID111517
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Phillips M, Greenberg J: Ion-trap detection of volatile organic compounds in alveolar breath. Clin Chem. 1992 Jan;38(1):60-5. [PubMed:1733607 ]
  2. Schneede J, Ueland PM: Application of capillary electrophoresis with laser-induced fluorescence detection for routine determination of methylmalonic acid in human serum. Anal Chem. 1995 Mar 1;67(5):812-9. [PubMed:7762817 ]