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Showing metabocard for 2-Methylhistamine (HMDB0245231)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:19:19 UTC
Update Date2021-09-26 22:53:34 UTC
HMDB IDHMDB0245231
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Methylhistamine
Description2-Methylhistamine belongs to the class of organic compounds known as 2-arylethylamines. These are primary amines that have the general formula RCCNH2, where R is an organic group. 2-Methylhistamine is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on 2-Methylhistamine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-methylhistamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Methylhistamine 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 HMDB0245231 (2-Methylhistamine)


  Mrv1652309112100192D          

  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   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
   -0.0997    0.6294    0.0000 N   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  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
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3D MOL for HMDB0245231 (2-Methylhistamine)

HMDB0245231
     RDKit          3D
2-Methylhistamine
 20 20  0  0  0  0  0  0  0  0999 V2000
    3.3797    0.3098   -0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9951   -0.0504    0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5737   -0.1490    1.5538 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2813   -0.4889    1.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1103   -0.6043    0.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4800   -0.9685   -0.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3500    0.2602   -0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4582    0.9958    0.8757 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626   -0.3295   -0.5327 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6686   -0.3901   -0.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4771    1.3703   -0.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0712    0.1425    0.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3119   -0.6362    2.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4811   -1.4954   -1.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9863   -1.6269    0.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3587   -0.0862   -0.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9364    0.9160   -1.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6087    1.5986    0.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3361    1.5597    0.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0084   -0.3276   -1.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  5  9  1  0
  9  2  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  4 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
  9 20  1  0
M  END
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3D SDF for HMDB0245231 (2-Methylhistamine)


  Mrv1652309112100192D          

  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   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
   -0.0997    0.6294    0.0000 N   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  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245231

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=NC=C(CCN)N1

> <INCHI_IDENTIFIER>
InChI=1S/C6H11N3/c1-5-8-4-6(9-5)2-3-7/h4H,2-3,7H2,1H3,(H,8,9)

> <INCHI_KEY>
XDKYTXBAVJELDQ-UHFFFAOYSA-N

> <FORMULA>
C6H11N3

> <MOLECULAR_WEIGHT>
125.175

> <EXACT_MASS>
125.095297366

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
14.311456921785629

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-methyl-1H-imidazol-5-yl)ethan-1-amine

> <ALOGPS_LOGP>
-0.39

> <JCHEM_LOGP>
-0.9164301776666666

> <ALOGPS_LOGS>
0.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.95108877178874

> <JCHEM_PKA_STRONGEST_BASIC>
9.82802075009654

> <JCHEM_POLAR_SURFACE_AREA>
54.7

> <JCHEM_REFRACTIVITY>
36.6698

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-methyl-3H-imidazol-4-yl)ethanamine

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0245231 (2-Methylhistamine)

HMDB0245231
     RDKit          3D
2-Methylhistamine
 20 20  0  0  0  0  0  0  0  0999 V2000
    3.3797    0.3098   -0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9951   -0.0504    0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5737   -0.1490    1.5538 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2813   -0.4889    1.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1103   -0.6043    0.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4800   -0.9685   -0.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3500    0.2602   -0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4582    0.9958    0.8757 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626   -0.3295   -0.5327 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6686   -0.3901   -0.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4771    1.3703   -0.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0712    0.1425    0.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3119   -0.6362    2.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4811   -1.4954   -1.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9863   -1.6269    0.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3587   -0.0862   -0.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9364    0.9160   -1.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6087    1.5986    0.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3361    1.5597    0.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0084   -0.3276   -1.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  5  9  1  0
  9  2  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  4 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
  9 20  1  0
M  END
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PDB for HMDB0245231 (2-Methylhistamine)

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       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       2.306   1.175   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -0.186   1.175   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.147  -1.375   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -3.052  -2.621   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5    2                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0245231 (2-Methylhistamine)

COMPND    HMDB0245231
HETATM    1  C1  UNL     1       3.380   0.310  -0.115  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.995  -0.050   0.280  1.00  0.00           C  
HETATM    3  N1  UNL     1       1.574  -0.149   1.554  1.00  0.00           N  
HETATM    4  C3  UNL     1       0.281  -0.489   1.544  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.110  -0.604   0.228  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.480  -0.968  -0.207  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.350   0.260  -0.382  1.00  0.00           C  
HETATM    8  N2  UNL     1      -2.458   0.996   0.876  1.00  0.00           N  
HETATM    9  N3  UNL     1       0.963  -0.330  -0.533  1.00  0.00           N  
HETATM   10  H1  UNL     1       3.669  -0.390  -0.943  1.00  0.00           H  
HETATM   11  H2  UNL     1       3.477   1.370  -0.418  1.00  0.00           H  
HETATM   12  H3  UNL     1       4.071   0.143   0.726  1.00  0.00           H  
HETATM   13  H4  UNL     1      -0.312  -0.636   2.449  1.00  0.00           H  
HETATM   14  H5  UNL     1      -1.481  -1.495  -1.190  1.00  0.00           H  
HETATM   15  H6  UNL     1      -1.986  -1.627   0.509  1.00  0.00           H  
HETATM   16  H7  UNL     1      -3.359  -0.086  -0.684  1.00  0.00           H  
HETATM   17  H8  UNL     1      -1.936   0.916  -1.173  1.00  0.00           H  
HETATM   18  H9  UNL     1      -1.609   1.599   0.951  1.00  0.00           H  
HETATM   19  H10 UNL     1      -3.336   1.560   0.812  1.00  0.00           H  
HETATM   20  H11 UNL     1       1.008  -0.328  -1.596  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3    3    9
CONECT    3    4
CONECT    4    5    5   13
CONECT    5    6    9
CONECT    6    7   14   15
CONECT    7    8   16   17
CONECT    8   18   19
CONECT    9   20
END
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SMILES for HMDB0245231 (2-Methylhistamine)

CC1=NC=C(CCN)N1
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INCHI for HMDB0245231 (2-Methylhistamine)

InChI=1S/C6H11N3/c1-5-8-4-6(9-5)2-3-7/h4H,2-3,7H2,1H3,(H,8,9)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Methylhistamine dihydrochlorideHMDB
Chemical FormulaC6H11N3
Average Molecular Weight125.175
Monoisotopic Molecular Weight125.095297366
IUPAC Name2-(2-methyl-1H-imidazol-5-yl)ethan-1-amine
Traditional Name2-(2-methyl-3H-imidazol-4-yl)ethanamine
CAS Registry NumberNot Available
SMILES
CC1=NC=C(CCN)N1
InChI Identifier
InChI=1S/C6H11N3/c1-5-8-4-6(9-5)2-3-7/h4H,2-3,7H2,1H3,(H,8,9)
InChI KeyXDKYTXBAVJELDQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 2-arylethylamines. These are primary amines that have the general formula RCCNH2, where R is an organic group.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct Parent2-arylethylamines
Alternative Parents
Substituents
  • 2-arylethylamine
  • Aralkylamine
  • Heteroaromatic compound
  • Imidazole
  • Azole
  • Azacycle
  • Organoheterocyclic compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary aliphatic amine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
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
logP-0.39ALOGPS
logP-0.92ChemAxon
logS0.02ALOGPS
pKa (Strongest Acidic)13.95ChemAxon
pKa (Strongest Basic)9.83ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area54.7 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity36.67 m³·mol⁻¹ChemAxon
Polarizability14.31 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]+129.09630932474
DeepCCS[M-H]-126.64830932474
DeepCCS[M-2H]-162.95130932474
DeepCCS[M+Na]+137.830932474
AllCCS[M+H]+127.532859911
AllCCS[M+H-H2O]+122.932859911
AllCCS[M+NH4]+131.832859911
AllCCS[M+Na]+133.132859911
AllCCS[M-H]-127.332859911
AllCCS[M+Na-2H]-129.632859911
AllCCS[M+HCOO]-132.032859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20228.333 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20226.23 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid359.3 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid285.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid48.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid176.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid67.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid289.1 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 Acid223.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)1041.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid546.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid35.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid580.1 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid197.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid277.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate745.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA686.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water423.6 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-MethylhistamineCC1=NC=C(CCN)N12221.9Standard polar33892256
2-MethylhistamineCC1=NC=C(CCN)N11476.5Standard non polar33892256
2-MethylhistamineCC1=NC=C(CCN)N11438.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Methylhistamine,1TMS,isomer #1CC1=NC=C(CCN[Si](C)(C)C)[NH]11508.6Semi standard non polar33892256
2-Methylhistamine,1TMS,isomer #1CC1=NC=C(CCN[Si](C)(C)C)[NH]11486.6Standard non polar33892256
2-Methylhistamine,1TMS,isomer #1CC1=NC=C(CCN[Si](C)(C)C)[NH]11926.4Standard polar33892256
2-Methylhistamine,1TMS,isomer #2CC1=NC=C(CCN)N1[Si](C)(C)C1510.0Semi standard non polar33892256
2-Methylhistamine,1TMS,isomer #2CC1=NC=C(CCN)N1[Si](C)(C)C1470.7Standard non polar33892256
2-Methylhistamine,1TMS,isomer #2CC1=NC=C(CCN)N1[Si](C)(C)C2085.9Standard polar33892256
2-Methylhistamine,2TMS,isomer #1CC1=NC=C(CCN([Si](C)(C)C)[Si](C)(C)C)[NH]11757.2Semi standard non polar33892256
2-Methylhistamine,2TMS,isomer #1CC1=NC=C(CCN([Si](C)(C)C)[Si](C)(C)C)[NH]11724.1Standard non polar33892256
2-Methylhistamine,2TMS,isomer #1CC1=NC=C(CCN([Si](C)(C)C)[Si](C)(C)C)[NH]11898.5Standard polar33892256
2-Methylhistamine,2TMS,isomer #2CC1=NC=C(CCN[Si](C)(C)C)N1[Si](C)(C)C1650.6Semi standard non polar33892256
2-Methylhistamine,2TMS,isomer #2CC1=NC=C(CCN[Si](C)(C)C)N1[Si](C)(C)C1639.8Standard non polar33892256
2-Methylhistamine,2TMS,isomer #2CC1=NC=C(CCN[Si](C)(C)C)N1[Si](C)(C)C1778.5Standard polar33892256
2-Methylhistamine,3TMS,isomer #1CC1=NC=C(CCN([Si](C)(C)C)[Si](C)(C)C)N1[Si](C)(C)C1893.8Semi standard non polar33892256
2-Methylhistamine,3TMS,isomer #1CC1=NC=C(CCN([Si](C)(C)C)[Si](C)(C)C)N1[Si](C)(C)C1822.1Standard non polar33892256
2-Methylhistamine,3TMS,isomer #1CC1=NC=C(CCN([Si](C)(C)C)[Si](C)(C)C)N1[Si](C)(C)C1768.9Standard polar33892256
2-Methylhistamine,1TBDMS,isomer #1CC1=NC=C(CCN[Si](C)(C)C(C)(C)C)[NH]11759.6Semi standard non polar33892256
2-Methylhistamine,1TBDMS,isomer #1CC1=NC=C(CCN[Si](C)(C)C(C)(C)C)[NH]11730.2Standard non polar33892256
2-Methylhistamine,1TBDMS,isomer #1CC1=NC=C(CCN[Si](C)(C)C(C)(C)C)[NH]12043.8Standard polar33892256
2-Methylhistamine,1TBDMS,isomer #2CC1=NC=C(CCN)N1[Si](C)(C)C(C)(C)C1778.3Semi standard non polar33892256
2-Methylhistamine,1TBDMS,isomer #2CC1=NC=C(CCN)N1[Si](C)(C)C(C)(C)C1696.0Standard non polar33892256
2-Methylhistamine,1TBDMS,isomer #2CC1=NC=C(CCN)N1[Si](C)(C)C(C)(C)C2123.5Standard polar33892256
2-Methylhistamine,2TBDMS,isomer #1CC1=NC=C(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]12134.7Semi standard non polar33892256
2-Methylhistamine,2TBDMS,isomer #1CC1=NC=C(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]12152.8Standard non polar33892256
2-Methylhistamine,2TBDMS,isomer #1CC1=NC=C(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]12072.0Standard polar33892256
2-Methylhistamine,2TBDMS,isomer #2CC1=NC=C(CCN[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2139.2Semi standard non polar33892256
2-Methylhistamine,2TBDMS,isomer #2CC1=NC=C(CCN[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2089.9Standard non polar33892256
2-Methylhistamine,2TBDMS,isomer #2CC1=NC=C(CCN[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C1987.3Standard polar33892256
2-Methylhistamine,3TBDMS,isomer #1CC1=NC=C(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2527.1Semi standard non polar33892256
2-Methylhistamine,3TBDMS,isomer #1CC1=NC=C(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2447.2Standard non polar33892256
2-Methylhistamine,3TBDMS,isomer #1CC1=NC=C(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2102.1Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methylhistamine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0032-9200000000-e38211a652c817f72c502021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methylhistamine 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-Methylhistamine 10V, Positive-QTOFsplash10-056r-0900000000-1f050c57e531de4ffb172021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylhistamine 20V, Positive-QTOFsplash10-0a59-9600000000-81b7193503cd754c17262021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylhistamine 40V, Positive-QTOFsplash10-0pvl-9000000000-76b4d3b7d33739a2c0382021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylhistamine 10V, Negative-QTOFsplash10-0089-9800000000-78dc24a76d39cf81c61a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylhistamine 20V, Negative-QTOFsplash10-00xu-9300000000-a10dad1bc00009fc628a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylhistamine 40V, Negative-QTOFsplash10-0006-9000000000-77cdbd6b765da17602812021-10-12Wishart 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 ID82722
KEGG Compound IDC17928
BioCyc IDCPD-10831
BiGG IDNot Available
Wikipedia LinkMethylhistamine
METLIN IDNot Available
PubChem Compound91613
PDB IDNot Available
ChEBI ID74761
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 ]