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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:14:12 UTC

Update Date

2023-02-21 17:25:10 UTC

HMDB ID

HMDB0036175

Secondary Accession Numbers

HMDB36175

Metabolite Identification

Common Name

(Cyclohexylmethyl)pyrazine

Description

(Cyclohexylmethyl)pyrazine belongs to the class of organic compounds known as pyrazines. Pyrazines are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms (Cyclohexylmethyl)pyrazine is a green, musty, and nutty tasting compound. Based on a literature review very few articles have been published on (Cyclohexylmethyl)pyrazine.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0036175
     RDKit          3D
(Cyclohexylmethyl)pyrazine
 29 30  0  0  0  0  0  0  0  0999 V2000
   -4.2181    0.7751   -0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7196    0.9088    1.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5862    0.2543    1.3115 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9403   -0.5079    0.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6872   -1.2370    0.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4951   -0.3518    0.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7889   -1.0707    0.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8796   -0.0022    0.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9790    0.5905   -0.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6556    1.1638   -1.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5549    0.1006   -0.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4596   -0.6196   -0.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5890    0.0186   -1.1892 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1257    1.2772   -0.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2618    1.5290    1.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6060   -2.1604    0.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6425   -1.4758    1.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4696    0.5668    1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7385   -1.5982    1.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0757   -1.7819   -0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8415   -0.4881    1.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5915    0.7290    1.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6847    1.4527   -0.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3341   -0.1807   -1.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7813    1.5601   -2.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3649    1.9385   -0.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8920   -0.7250   -1.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3686    0.5826   -1.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9223   -1.2484   -1.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  8  9  1  0
  9 10  1  0
 10 11  1  0
  4 12  1  0
 12 13  2  0
 13  1  1  0
 11  6  1  0
  1 14  1  0
  2 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
M  END

HMDB0036175
     RDKit          3D
(Cyclohexylmethyl)pyrazine
 29 30  0  0  0  0  0  0  0  0999 V2000
   -4.2181    0.7751   -0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7196    0.9088    1.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5862    0.2543    1.3115 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9403   -0.5079    0.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6872   -1.2370    0.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4951   -0.3518    0.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7889   -1.0707    0.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8796   -0.0022    0.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9790    0.5905   -0.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6556    1.1638   -1.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5549    0.1006   -0.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4596   -0.6196   -0.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5890    0.0186   -1.1892 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1257    1.2772   -0.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2618    1.5290    1.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6060   -2.1604    0.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6425   -1.4758    1.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4696    0.5668    1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7385   -1.5982    1.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0757   -1.7819   -0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8415   -0.4881    1.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5915    0.7290    1.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6847    1.4527   -0.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3341   -0.1807   -1.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7813    1.5601   -2.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3649    1.9385   -0.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8920   -0.7250   -1.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3686    0.5826   -1.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9223   -1.2484   -1.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  8  9  1  0
  9 10  1  0
 10 11  1  0
  4 12  1  0
 12 13  2  0
 13  1  1  0
 11  6  1  0
  1 14  1  0
  2 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -4.002   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.002  -0.770   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -2.668   1.539   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -2.668  -1.539   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -0.000  -1.539   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.668  -1.539   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.002  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.002   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.668   1.539   0.000  0.00  0.00           C+0
CONECT    1    2    3                                                       
CONECT    2    1    6                                                       
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    2    5                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8   11                                                       
CONECT   10    8   13                                                       
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   10   12                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END

COMPND    HMDB0036175
HETATM    1  C1  UNL     1      -4.218   0.775  -0.279  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.720   0.909   1.009  1.00  0.00           C  
HETATM    3  N1  UNL     1      -2.586   0.254   1.312  1.00  0.00           N  
HETATM    4  C3  UNL     1      -1.940  -0.508   0.417  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.687  -1.237   0.737  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.495  -0.352   0.433  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.789  -1.071   0.750  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.880  -0.002   0.775  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.979   0.591  -0.605  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.656   1.164  -1.071  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.555   0.101  -0.991  1.00  0.00           C  
HETATM   12  C11 UNL     1      -2.460  -0.620  -0.850  1.00  0.00           C  
HETATM   13  N2  UNL     1      -3.589   0.019  -1.189  1.00  0.00           N  
HETATM   14  H1  UNL     1      -5.126   1.277  -0.582  1.00  0.00           H  
HETATM   15  H2  UNL     1      -4.262   1.529   1.706  1.00  0.00           H  
HETATM   16  H3  UNL     1      -0.606  -2.160   0.153  1.00  0.00           H  
HETATM   17  H4  UNL     1      -0.642  -1.476   1.819  1.00  0.00           H  
HETATM   18  H5  UNL     1       0.470   0.567   1.079  1.00  0.00           H  
HETATM   19  H6  UNL     1       1.738  -1.598   1.728  1.00  0.00           H  
HETATM   20  H7  UNL     1       2.076  -1.782  -0.070  1.00  0.00           H  
HETATM   21  H8  UNL     1       3.841  -0.488   1.006  1.00  0.00           H  
HETATM   22  H9  UNL     1       2.591   0.729   1.540  1.00  0.00           H  
HETATM   23  H10 UNL     1       3.685   1.453  -0.541  1.00  0.00           H  
HETATM   24  H11 UNL     1       3.334  -0.181  -1.302  1.00  0.00           H  
HETATM   25  H12 UNL     1       1.781   1.560  -2.077  1.00  0.00           H  
HETATM   26  H13 UNL     1       1.365   1.938  -0.324  1.00  0.00           H  
HETATM   27  H14 UNL     1       0.892  -0.725  -1.645  1.00  0.00           H  
HETATM   28  H15 UNL     1      -0.369   0.583  -1.356  1.00  0.00           H  
HETATM   29  H16 UNL     1      -1.922  -1.248  -1.579  1.00  0.00           H  
CONECT    1    2    2   13   14
CONECT    2    3   15
CONECT    3    4    4
CONECT    4    5   12
CONECT    5    6   16   17
CONECT    6    7   11   18
CONECT    7    8   19   20
CONECT    8    9   21   22
CONECT    9   10   23   24
CONECT   10   11   25   26
CONECT   11   27   28
CONECT   12   13   13   29
END

HMDB0036175
     RDKit          3D
(Cyclohexylmethyl)pyrazine
 29 30  0  0  0  0  0  0  0  0999 V2000
   -4.2181    0.7751   -0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7196    0.9088    1.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5862    0.2543    1.3115 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9403   -0.5079    0.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6872   -1.2370    0.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4951   -0.3518    0.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7889   -1.0707    0.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8796   -0.0022    0.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9790    0.5905   -0.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6556    1.1638   -1.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5549    0.1006   -0.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4596   -0.6196   -0.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5890    0.0186   -1.1892 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1257    1.2772   -0.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2618    1.5290    1.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6060   -2.1604    0.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6425   -1.4758    1.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4696    0.5668    1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7385   -1.5982    1.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0757   -1.7819   -0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8415   -0.4881    1.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5915    0.7290    1.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6847    1.4527   -0.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3341   -0.1807   -1.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7813    1.5601   -2.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3649    1.9385   -0.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8920   -0.7250   -1.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3686    0.5826   -1.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9223   -1.2484   -1.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  8  9  1  0
  9 10  1  0
 10 11  1  0
  4 12  1  0
 12 13  2  0
 13  1  1  0
 11  6  1  0
  1 14  1  0
  2 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2-Pyrazinylmethyl)cyclohexane	HMDB
(Cyclohexylmethyl)-pyrazine	HMDB
2-(Cyclohexylmethyl)-pyrazine	HMDB
2-(Cyclohexylmethyl)pyrazine	HMDB
2-Pyrazine cyclohexyl methane	HMDB
2-Pyrazinyl cyclohexyl methane	HMDB
Cyclohexylmethyl pyrazine	HMDB
FEMA 3631	HMDB

Chemical Formula

C₁₁H₁₆N₂

Average Molecular Weight

176.2581

Monoisotopic Molecular Weight

176.131348522

IUPAC Name

2-(cyclohexylmethyl)pyrazine

Traditional Name

2-(cyclohexylmethyl)pyrazine

CAS Registry Number

28217-92-7

SMILES

C(C1CCCCC1)C1=CN=CC=N1

InChI Identifier

InChI=1S/C11H16N2/c1-2-4-10(5-3-1)8-11-9-12-6-7-13-11/h6-7,9-10H,1-5,8H2

InChI Key

DGJZDAIWCSVZBI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrazines. Pyrazines are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyrazines

Direct Parent

Pyrazines

Alternative Parents

Substituents

Pyrazine
Heteroaromatic compound
Azacycle
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Membrane (HMDB: HMDB0036175)
Cell membrane (HMDB: HMDB0036175)

Source

Exogenous

Food

Food (HMDB: HMDB0036175)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0036175)

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0036175)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	100.00 °C. @ 4.00 mm Hg	The Good Scents Company Information System
Water Solubility	0	The Good Scents Company Information System
LogP	2.772 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.76 g/L	ALOGPS
logP	2.73	ALOGPS
logP	1.97	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Basic)	1.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	25.78 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	52.11 m³·mol⁻¹	ChemAxon
Polarizability	20.49 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	139.793	31661259
DarkChem	[M-H]-	137.306	31661259
DeepCCS	[M+H]+	138.183	30932474
DeepCCS	[M-H]-	134.352	30932474
DeepCCS	[M-2H]-	172.023	30932474
DeepCCS	[M+Na]+	147.577	30932474
AllCCS	[M+H]+	141.3	32859911
AllCCS	[M+H-H2O]+	136.9	32859911
AllCCS	[M+NH4]+	145.4	32859911
AllCCS	[M+Na]+	146.6	32859911
AllCCS	[M-H]-	145.5	32859911
AllCCS	[M+Na-2H]-	146.1	32859911
AllCCS	[M+HCOO]-	146.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(Cyclohexylmethyl)pyrazine	C(C1CCCCC1)C1=CN=CC=N1	1820.6	Standard polar	33892256
(Cyclohexylmethyl)pyrazine	C(C1CCCCC1)C1=CN=CC=N1	1441.3	Standard non polar	33892256
(Cyclohexylmethyl)pyrazine	C(C1CCCCC1)C1=CN=CC=N1	1492.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (Cyclohexylmethyl)pyrazine GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9600000000-a7244d9959b24bfd3718	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Cyclohexylmethyl)pyrazine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Cyclohexylmethyl)pyrazine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Cyclohexylmethyl)pyrazine 10V, Positive-QTOF	splash10-004i-0900000000-23fadf7b2fa98554ed1a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Cyclohexylmethyl)pyrazine 20V, Positive-QTOF	splash10-004i-4900000000-17df6ad2116a3675ea86	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Cyclohexylmethyl)pyrazine 40V, Positive-QTOF	splash10-052f-9400000000-edc84d609e6f5ef4fd75	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Cyclohexylmethyl)pyrazine 10V, Negative-QTOF	splash10-004i-0900000000-8610763d04c6b4f74149	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Cyclohexylmethyl)pyrazine 20V, Negative-QTOF	splash10-004i-0900000000-da6ee60f9cd99dd2525b	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Cyclohexylmethyl)pyrazine 40V, Negative-QTOF	splash10-004i-9800000000-a9ba431cf42625e80622	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Cyclohexylmethyl)pyrazine 10V, Negative-QTOF	splash10-004i-0900000000-e1c70c3db9ca63da84ca	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Cyclohexylmethyl)pyrazine 20V, Negative-QTOF	splash10-004i-1900000000-9db2ebb0c492d61f5199	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Cyclohexylmethyl)pyrazine 40V, Negative-QTOF	splash10-0006-9400000000-6f68782109783e7cb1b1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Cyclohexylmethyl)pyrazine 10V, Positive-QTOF	splash10-004i-0900000000-2d4635c7988a83ac9b6d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Cyclohexylmethyl)pyrazine 20V, Positive-QTOF	splash10-004i-4900000000-74938670f56f752dd6bb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Cyclohexylmethyl)pyrazine 40V, Positive-QTOF	splash10-0a4j-6900000000-4d9582ae15db3d4fa659	2021-09-24	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB015029

KNApSAcK ID

Not Available

Chemspider ID

17332817

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16204532

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1017481

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for (Cyclohexylmethyl)pyrazine (HMDB0036175)

MOL for HMDB0036175 ((Cyclohexylmethyl)pyrazine)

3D MOL for HMDB0036175 ((Cyclohexylmethyl)pyrazine)

3D SDF for HMDB0036175 ((Cyclohexylmethyl)pyrazine)

3D-SDF for HMDB0036175 ((Cyclohexylmethyl)pyrazine)

PDB for HMDB0036175 ((Cyclohexylmethyl)pyrazine)

3D PDB for HMDB0036175 ((Cyclohexylmethyl)pyrazine)

SMILES for HMDB0036175 ((Cyclohexylmethyl)pyrazine)

INCHI for HMDB0036175 ((Cyclohexylmethyl)pyrazine)

Structure for HMDB0036175 ((Cyclohexylmethyl)pyrazine)

3D Structure for HMDB0036175 ((Cyclohexylmethyl)pyrazine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra