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Showing metabocard for N(tele)-methylhistaminium (HMDB0062574)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-03-23 04:28:20 UTC
Update Date2022-03-07 03:17:56 UTC
HMDB IDHMDB0062574
Secondary Accession Numbers
  • HMDB62574
Metabolite Identification
Common NameN(tele)-methylhistaminium
DescriptionN(tele)-methylhistaminium belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group. Conjugate acid of N(tele)-methylhistamine. N(tele)-methylhistaminium is a very strong basic compound (based on its pKa).
Structure
Data?1563866331
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0062574 (N(tele)-methylhistaminium)


  Mrv1652303231705282D          

  9  9  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6351   -1.4039    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  2  0  0  0  0
  2  9  1  0  0  0  0
M  CHG  1   8   1
M  END
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3D MOL for HMDB0062574 (N(tele)-methylhistaminium)

HMDB0062574
     RDKit          3D
N(tele)-methylhistaminium
 21 21  0  0  0  0  0  0  0  0999 V2000
    3.5351   -0.5301   -0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2805   -0.1770    0.2314 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0599   -0.0849    1.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7777    0.2641    1.7388 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1582    0.4014    0.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2302    0.7668    0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1523   -0.4203    0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4863    0.1083   -0.1622 N   0  0  0  0  0  4  0  0  0  0  0  0
    1.1156    0.1206   -0.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2095    0.3474   -0.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3191   -0.7720   -1.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9943   -1.4347    0.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7979   -0.2637    2.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6657    1.4419    1.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3237    1.3453   -0.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8588   -1.1447   -0.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2674   -0.8927    1.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7808    0.7772    0.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1699   -0.6458   -0.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3492    0.6778   -1.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0366    0.1153   -1.4732 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  5  9  2  0
  9  2  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  6 14  1  0
  6 15  1  0
  7 16  1  0
  7 17  1  0
  8 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
M  CHG  1   8   1
M  END
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3D SDF for HMDB0062574 (N(tele)-methylhistaminium)


  Mrv1652303231705282D          

  9  9  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6351   -1.4039    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  2  0  0  0  0
  2  9  1  0  0  0  0
M  CHG  1   8   1
M  END
> <DATABASE_ID>
HMDB0062574

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1C=NC(CC[NH3+])=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H11N3/c1-9-4-6(2-3-7)8-5-9/h4-5H,2-3,7H2,1H3/p+1

> <INCHI_KEY>
FHQDWPCFSJMNCT-UHFFFAOYSA-O

> <FORMULA>
C6H12N3

> <MOLECULAR_WEIGHT>
126.182

> <EXACT_MASS>
126.102573819

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
14.593842128606568

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(1-methyl-1H-imidazol-4-yl)ethan-1-aminium

> <ALOGPS_LOGP>
-2.04

> <JCHEM_LOGP>
-0.47729507866666643

> <ALOGPS_LOGS>
-1.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.57278986154642

> <JCHEM_POLAR_SURFACE_AREA>
45.46

> <JCHEM_REFRACTIVITY>
47.852900000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.69e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N(tau)-methylhistamine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0062574 (N(tele)-methylhistaminium)

HMDB0062574
     RDKit          3D
N(tele)-methylhistaminium
 21 21  0  0  0  0  0  0  0  0999 V2000
    3.5351   -0.5301   -0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2805   -0.1770    0.2314 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0599   -0.0849    1.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7777    0.2641    1.7388 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1582    0.4014    0.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2302    0.7668    0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1523   -0.4203    0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4863    0.1083   -0.1622 N   0  0  0  0  0  4  0  0  0  0  0  0
    1.1156    0.1206   -0.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2095    0.3474   -0.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3191   -0.7720   -1.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9943   -1.4347    0.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7979   -0.2637    2.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6657    1.4419    1.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3237    1.3453   -0.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8588   -1.1447   -0.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2674   -0.8927    1.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7808    0.7772    0.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1699   -0.6458   -0.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3492    0.6778   -1.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0366    0.1153   -1.4732 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  5  9  2  0
  9  2  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  6 14  1  0
  6 15  1  0
  7 16  1  0
  7 17  1  0
  8 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
M  CHG  1   8   1
M  END
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PDB for HMDB0062574 (N(tele)-methylhistaminium)

HEADER    PROTEIN                                 23-MAR-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-MAR-17         0                                  
HETATM    1  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       1.060   2.080   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       1.830  -0.290   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.147  -1.375   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -3.052  -2.621   0.000  0.00  0.00           N+1
HETATM    9  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    5    2                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0062574 (N(tele)-methylhistaminium)

COMPND    HMDB0062574
HETATM    1  C1  UNL     1       3.535  -0.530  -0.414  1.00  0.00           C  
HETATM    2  N1  UNL     1       2.280  -0.177   0.231  1.00  0.00           N  
HETATM    3  C2  UNL     1       2.060  -0.085   1.563  1.00  0.00           C  
HETATM    4  N2  UNL     1       0.778   0.264   1.739  1.00  0.00           N  
HETATM    5  C3  UNL     1       0.158   0.401   0.556  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.230   0.767   0.245  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.152  -0.420   0.151  1.00  0.00           C  
HETATM    8  N3  UNL     1      -3.486   0.108  -0.162  1.00  0.00           N1+
HETATM    9  C6  UNL     1       1.116   0.121  -0.394  1.00  0.00           C  
HETATM   10  H1  UNL     1       4.210   0.347  -0.434  1.00  0.00           H  
HETATM   11  H2  UNL     1       3.319  -0.772  -1.484  1.00  0.00           H  
HETATM   12  H3  UNL     1       3.994  -1.435   0.022  1.00  0.00           H  
HETATM   13  H4  UNL     1       2.798  -0.264   2.352  1.00  0.00           H  
HETATM   14  H5  UNL     1      -1.666   1.442   1.029  1.00  0.00           H  
HETATM   15  H6  UNL     1      -1.324   1.345  -0.707  1.00  0.00           H  
HETATM   16  H7  UNL     1      -1.859  -1.145  -0.613  1.00  0.00           H  
HETATM   17  H8  UNL     1      -2.267  -0.893   1.172  1.00  0.00           H  
HETATM   18  H9  UNL     1      -3.781   0.777   0.588  1.00  0.00           H  
HETATM   19  H10 UNL     1      -4.170  -0.646  -0.345  1.00  0.00           H  
HETATM   20  H11 UNL     1      -3.349   0.678  -1.048  1.00  0.00           H  
HETATM   21  H12 UNL     1       1.037   0.115  -1.473  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3    9
CONECT    3    4    4   13
CONECT    4    5
CONECT    5    6    9    9
CONECT    6    7   14   15
CONECT    7    8   16   17
CONECT    8   18   19   20
CONECT    9   21
END
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SMILES for HMDB0062574 (N(tele)-methylhistaminium)

CN1C=NC(CC[NH3+])=C1
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INCHI for HMDB0062574 (N(tele)-methylhistaminium)

InChI=1S/C6H11N3/c1-9-4-6(2-3-7)8-5-9/h4-5H,2-3,7H2,1H3/p+1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
N(Tau)-methylhistamineChEBI
Chemical FormulaC6H12N3
Average Molecular Weight126.182
Monoisotopic Molecular Weight126.102573819
IUPAC Name2-(1-methyl-1H-imidazol-4-yl)ethan-1-aminium
Traditional NameN(tau)-methylhistamine
CAS Registry NumberNot Available
SMILES
CN1C=NC(CC[NH3+])=C1
InChI Identifier
InChI=1S/C6H11N3/c1-9-4-6(2-3-7)8-5-9/h4-5H,2-3,7H2,1H3/p+1
InChI KeyFHQDWPCFSJMNCT-UHFFFAOYSA-O
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentAralkylamines
Alternative Parents
Substituents
  • Aralkylamine
  • N-substituted imidazole
  • Heteroaromatic compound
  • Imidazole
  • Azole
  • Azacycle
  • Organoheterocyclic compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Primary aliphatic amine
  • Organic cation
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility3.69 g/lALOGPS
LogP-2.04ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-2ALOGPS
logP-0.48ChemAxon
logS-1.6ALOGPS
pKa (Strongest Basic)9.57ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area45.46 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity47.85 m³·mol⁻¹ChemAxon
Polarizability14.59 ųChemAxon
Number of Rings1ChemAxon
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]+124.67330932474
DeepCCS[M-H]-120.88830932474
DeepCCS[M-2H]-158.56130932474
DeepCCS[M+Na]+133.98830932474
AllCCS[M+H]+125.132859911
AllCCS[M+H-H2O]+120.532859911
AllCCS[M+NH4]+129.432859911
AllCCS[M+Na]+130.632859911
AllCCS[M-H]-129.432859911
AllCCS[M+Na-2H]-131.632859911
AllCCS[M+HCOO]-134.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
N(tele)-methylhistaminiumCN1C=NC(CC[NH3+])=C12178.6Standard polar33892256
N(tele)-methylhistaminiumCN1C=NC(CC[NH3+])=C11094.0Standard non polar33892256
N(tele)-methylhistaminiumCN1C=NC(CC[NH3+])=C11304.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - N(tele)-methylhistaminium GC-MS (Non-derivatized) - 70eV, Positivesplash10-003s-9200000000-373769c9dcbf924f200b2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N(tele)-methylhistaminium GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N(tele)-methylhistaminium 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 - N(tele)-methylhistaminium 10V, Positive-QTOFsplash10-056r-0900000000-a396df76bb78012073362017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N(tele)-methylhistaminium 20V, Positive-QTOFsplash10-0a4i-1900000000-7df9d478f88e101c39092017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N(tele)-methylhistaminium 40V, Positive-QTOFsplash10-0ldi-9000000000-cd5ae7ccbf9018ded1742017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N(tele)-methylhistaminium 10V, Positive-QTOFsplash10-0a6r-0900000000-72400eecafefdbac9d0f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N(tele)-methylhistaminium 20V, Positive-QTOFsplash10-0a4i-7900000000-464abce43266b72d00b22021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N(tele)-methylhistaminium 40V, Positive-QTOFsplash10-014i-9000000000-32c565102980f25bcb5f2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDN-METHYL-HISTAMINE
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound25245502
PDB IDNot Available
ChEBI ID58600
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 ReferencesNot Available