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Showing metabocard for 2-Methylpropanimidamide (HMDB0245237)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:19:39 UTC
Update Date2021-09-26 22:53:35 UTC
HMDB IDHMDB0245237
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Methylpropanimidamide
Description2-Methylpropanimidamide belongs to the class of organic compounds known as carboxamidines. These are carboxylic acid derivatives containing the amidine group. Based on a literature review very few articles have been published on 2-Methylpropanimidamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-methylpropanimidamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Methylpropanimidamide 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 HMDB0245237 (2-Methylpropanimidamide)


  Mrv1652309112100192D          

  6  5  0  0  0  0            999 V2000
    0.8250    1.4289    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
    2.0625    0.7145    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
    1.2375   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   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  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
M  END
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3D MOL for HMDB0245237 (2-Methylpropanimidamide)

HMDB0245237
     RDKit          3D
2-Methylpropanimidamide
 16 15  0  0  0  0  0  0  0  0999 V2000
    0.9876   -0.9027   -1.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4509   -0.4448    0.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1308    0.8401    0.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9903   -0.1812    0.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7664   -0.8310    1.0900 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5127    0.7922   -0.5387 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7563   -1.7145   -0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5053   -0.0863   -1.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1695   -1.3300   -1.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7227   -1.2539    1.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1423    0.6361    1.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1615    1.5106   -0.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4902    1.2978    1.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7993   -0.6945    1.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9101    1.5313   -0.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5384    0.8310   -0.7764 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  3
  4  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  3 11  1  0
  3 12  1  0
  3 13  1  0
  5 14  1  0
  6 15  1  0
  6 16  1  0
M  END
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3D SDF for HMDB0245237 (2-Methylpropanimidamide)


  Mrv1652309112100192D          

  6  5  0  0  0  0            999 V2000
    0.8250    1.4289    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
    2.0625    0.7145    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
    1.2375   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   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  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245237

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H10N2/c1-3(2)4(5)6/h3H,1-2H3,(H3,5,6)

> <INCHI_KEY>
NDAJNMAAXXIADY-UHFFFAOYSA-N

> <FORMULA>
C4H10N2

> <MOLECULAR_WEIGHT>
86.138

> <EXACT_MASS>
86.08439833

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
9.975340736851987

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylpropanimidamide

> <ALOGPS_LOGP>
-0.02

> <JCHEM_LOGP>
0.28306197733333344

> <ALOGPS_LOGS>
-1.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
12.924268330914579

> <JCHEM_POLAR_SURFACE_AREA>
49.870000000000005

> <JCHEM_REFRACTIVITY>
36.2614

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.96e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methylpropanimidamide

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0245237 (2-Methylpropanimidamide)

HMDB0245237
     RDKit          3D
2-Methylpropanimidamide
 16 15  0  0  0  0  0  0  0  0999 V2000
    0.9876   -0.9027   -1.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4509   -0.4448    0.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1308    0.8401    0.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9903   -0.1812    0.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7664   -0.8310    1.0900 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5127    0.7922   -0.5387 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7563   -1.7145   -0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5053   -0.0863   -1.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1695   -1.3300   -1.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7227   -1.2539    1.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1423    0.6361    1.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1615    1.5106   -0.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4902    1.2978    1.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7993   -0.6945    1.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9101    1.5313   -0.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5384    0.8310   -0.7764 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  3
  4  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  3 11  1  0
  3 12  1  0
  3 13  1  0
  5 14  1  0
  6 15  1  0
  6 16  1  0
M  END
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PDB for HMDB0245237 (2-Methylpropanimidamide)

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       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.850   1.334   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  N   UNK     0       2.310  -1.334   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for HMDB0245237 (2-Methylpropanimidamide)

COMPND    HMDB0245237
HETATM    1  C1  UNL     1       0.988  -0.903  -1.001  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.451  -0.445   0.338  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.131   0.840   0.786  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.990  -0.181   0.324  1.00  0.00           C  
HETATM    5  N1  UNL     1      -1.766  -0.831   1.090  1.00  0.00           N  
HETATM    6  N2  UNL     1      -1.513   0.792  -0.539  1.00  0.00           N  
HETATM    7  H1  UNL     1       1.756  -1.714  -0.887  1.00  0.00           H  
HETATM    8  H2  UNL     1       1.505  -0.086  -1.549  1.00  0.00           H  
HETATM    9  H3  UNL     1       0.170  -1.330  -1.614  1.00  0.00           H  
HETATM   10  H4  UNL     1       0.723  -1.254   1.072  1.00  0.00           H  
HETATM   11  H5  UNL     1       2.142   0.636   1.179  1.00  0.00           H  
HETATM   12  H6  UNL     1       1.162   1.511  -0.122  1.00  0.00           H  
HETATM   13  H7  UNL     1       0.490   1.298   1.558  1.00  0.00           H  
HETATM   14  H8  UNL     1      -2.799  -0.695   1.131  1.00  0.00           H  
HETATM   15  H9  UNL     1      -0.910   1.531  -0.992  1.00  0.00           H  
HETATM   16  H10 UNL     1      -2.538   0.831  -0.776  1.00  0.00           H  
CONECT    1    2    7    8    9
CONECT    2    3    4   10
CONECT    3   11   12   13
CONECT    4    5    5    6
CONECT    5   14
CONECT    6   15   16
END
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SMILES for HMDB0245237 (2-Methylpropanimidamide)

CC(C)C(N)=N
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INCHI for HMDB0245237 (2-Methylpropanimidamide)

InChI=1S/C4H10N2/c1-3(2)4(5)6/h3H,1-2H3,(H3,5,6)
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC4H10N2
Average Molecular Weight86.138
Monoisotopic Molecular Weight86.08439833
IUPAC Name2-methylpropanimidamide
Traditional Name2-methylpropanimidamide
CAS Registry NumberNot Available
SMILES
CC(C)C(N)=N
InChI Identifier
InChI=1S/C4H10N2/c1-3(2)4(5)6/h3H,1-2H3,(H3,5,6)
InChI KeyNDAJNMAAXXIADY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carboxamidines. These are carboxylic acid derivatives containing the amidine group.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmidines
Direct ParentCarboxamidines
Alternative Parents
Substituents
  • Carboximidamide
  • Carboxylic acid amidine
  • Organopnictogen compound
  • Hydrocarbon derivative
  • 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
logP-0.02ALOGPS
logP0.28ChemAxon
logS-1.1ALOGPS
pKa (Strongest Basic)12.92ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area49.87 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity36.26 m³·mol⁻¹ChemAxon
Polarizability9.98 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]+124.7930932474
DeepCCS[M-H]-122.89530932474
DeepCCS[M-2H]-158.35730932474
DeepCCS[M+Na]+132.82330932474
AllCCS[M+H]+124.232859911
AllCCS[M+H-H2O]+119.932859911
AllCCS[M+NH4]+128.332859911
AllCCS[M+Na]+129.432859911
AllCCS[M-H]-127.332859911
AllCCS[M+Na-2H]-132.032859911
AllCCS[M+HCOO]-137.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-MethylpropanimidamideCC(C)C(N)=N1743.5Standard polar33892256
2-MethylpropanimidamideCC(C)C(N)=N864.7Standard non polar33892256
2-MethylpropanimidamideCC(C)C(N)=N979.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Methylpropanimidamide,1TMS,isomer #1CC(C)C(=N)N[Si](C)(C)C1107.1Semi standard non polar33892256
2-Methylpropanimidamide,1TMS,isomer #1CC(C)C(=N)N[Si](C)(C)C990.5Standard non polar33892256
2-Methylpropanimidamide,1TMS,isomer #1CC(C)C(=N)N[Si](C)(C)C1866.5Standard polar33892256
2-Methylpropanimidamide,1TMS,isomer #2CC(C)C(N)=N[Si](C)(C)C1056.4Semi standard non polar33892256
2-Methylpropanimidamide,1TMS,isomer #2CC(C)C(N)=N[Si](C)(C)C959.4Standard non polar33892256
2-Methylpropanimidamide,1TMS,isomer #2CC(C)C(N)=N[Si](C)(C)C1724.9Standard polar33892256
2-Methylpropanimidamide,2TMS,isomer #1CC(C)C(=N[Si](C)(C)C)N[Si](C)(C)C1204.2Semi standard non polar33892256
2-Methylpropanimidamide,2TMS,isomer #1CC(C)C(=N[Si](C)(C)C)N[Si](C)(C)C1086.3Standard non polar33892256
2-Methylpropanimidamide,2TMS,isomer #1CC(C)C(=N[Si](C)(C)C)N[Si](C)(C)C1491.0Standard polar33892256
2-Methylpropanimidamide,2TMS,isomer #2CC(C)C(=N)N([Si](C)(C)C)[Si](C)(C)C1224.3Semi standard non polar33892256
2-Methylpropanimidamide,2TMS,isomer #2CC(C)C(=N)N([Si](C)(C)C)[Si](C)(C)C1172.0Standard non polar33892256
2-Methylpropanimidamide,2TMS,isomer #2CC(C)C(=N)N([Si](C)(C)C)[Si](C)(C)C1566.0Standard polar33892256
2-Methylpropanimidamide,3TMS,isomer #1CC(C)C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1330.0Semi standard non polar33892256
2-Methylpropanimidamide,3TMS,isomer #1CC(C)C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1254.8Standard non polar33892256
2-Methylpropanimidamide,3TMS,isomer #1CC(C)C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1342.7Standard polar33892256
2-Methylpropanimidamide,1TBDMS,isomer #1CC(C)C(=N)N[Si](C)(C)C(C)(C)C1351.2Semi standard non polar33892256
2-Methylpropanimidamide,1TBDMS,isomer #1CC(C)C(=N)N[Si](C)(C)C(C)(C)C1188.7Standard non polar33892256
2-Methylpropanimidamide,1TBDMS,isomer #1CC(C)C(=N)N[Si](C)(C)C(C)(C)C1878.7Standard polar33892256
2-Methylpropanimidamide,1TBDMS,isomer #2CC(C)C(N)=N[Si](C)(C)C(C)(C)C1261.8Semi standard non polar33892256
2-Methylpropanimidamide,1TBDMS,isomer #2CC(C)C(N)=N[Si](C)(C)C(C)(C)C1149.6Standard non polar33892256
2-Methylpropanimidamide,1TBDMS,isomer #2CC(C)C(N)=N[Si](C)(C)C(C)(C)C1879.1Standard polar33892256
2-Methylpropanimidamide,2TBDMS,isomer #1CC(C)C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C1610.6Semi standard non polar33892256
2-Methylpropanimidamide,2TBDMS,isomer #1CC(C)C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C1476.7Standard non polar33892256
2-Methylpropanimidamide,2TBDMS,isomer #1CC(C)C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C1652.5Standard polar33892256
2-Methylpropanimidamide,2TBDMS,isomer #2CC(C)C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1652.1Semi standard non polar33892256
2-Methylpropanimidamide,2TBDMS,isomer #2CC(C)C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1588.4Standard non polar33892256
2-Methylpropanimidamide,2TBDMS,isomer #2CC(C)C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1713.6Standard polar33892256
2-Methylpropanimidamide,3TBDMS,isomer #1CC(C)C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1909.9Semi standard non polar33892256
2-Methylpropanimidamide,3TBDMS,isomer #1CC(C)C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1864.1Standard non polar33892256
2-Methylpropanimidamide,3TBDMS,isomer #1CC(C)C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1707.7Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methylpropanimidamide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-5e13c944e5589afa9a1f2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methylpropanimidamide 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 - 2-Methylpropanimidamide 10V, Positive-QTOFsplash10-00di-9000000000-c33b9e037c66025946ca2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpropanimidamide 20V, Positive-QTOFsplash10-00di-9000000000-0808e541eef47620946a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpropanimidamide 40V, Positive-QTOFsplash10-0fdo-9000000000-b890a743dd77f45565232021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpropanimidamide 10V, Negative-QTOFsplash10-000i-9000000000-431b8e763147016a19622021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpropanimidamide 20V, Negative-QTOFsplash10-000i-9000000000-ca8750b5a649fbdecd042021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpropanimidamide 40V, Negative-QTOFsplash10-0006-9000000000-1c8520c5f7efb1187e432021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart 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 ID367513
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound415118
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 ]