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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:11:48 UTC

Update Date

2021-09-26 22:51:25 UTC

HMDB ID

HMDB0243991

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-Phenylcyclohexylamine

Description

1-Phenylcyclohexylamine 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. Based on a literature review very few articles have been published on 1-Phenylcyclohexylamine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-phenylcyclohexylamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Phenylcyclohexylamine 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

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

HMDB0243991
     RDKit          3D
1-Phenylcyclohexylamine
 30 31  0  0  0  0  0  0  0  0999 V2000
   -0.2692   -1.7666    1.1011 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2906   -0.5206    0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1145   -0.0620    0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5004    1.1283   -0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8062    1.5439   -0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7888    0.7233    0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4428   -0.4703    0.6586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1170   -0.8528    0.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9943    0.4974    1.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0124    1.2516    0.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0377    0.2132   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3776   -0.6083   -1.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9241   -0.7936   -0.9768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0793   -1.6659    2.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1489   -2.5523    0.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7494    1.7788   -0.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0964    2.4872   -0.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8510    1.0180    0.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2167   -1.1041    1.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9406   -1.8213    1.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5781   -0.0258    2.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2965    1.1691    1.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5023    2.0518    0.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6240    1.6940   -0.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4217   -0.3831    0.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9096    0.7740   -0.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5877   -0.0675   -2.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9663   -1.5529   -1.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6965   -1.8676   -1.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3632   -0.2160   -1.7605 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  2  0
  6  7  1  0
  7  8  2  0
  2  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  2  1  0
  8  3  1  0
  1 14  1  0
  1 15  1  0
  4 16  1  0
  5 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
 10 23  1  0
 10 24  1  0
 11 25  1  0
 11 26  1  0
 12 27  1  0
 12 28  1  0
 13 29  1  0
 13 30  1  0
M  END

HMDB0243991
     RDKit          3D
1-Phenylcyclohexylamine
 30 31  0  0  0  0  0  0  0  0999 V2000
   -0.2692   -1.7666    1.1011 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2906   -0.5206    0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1145   -0.0620    0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5004    1.1283   -0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8062    1.5439   -0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7888    0.7233    0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4428   -0.4703    0.6586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1170   -0.8528    0.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9943    0.4974    1.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0124    1.2516    0.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0377    0.2132   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3776   -0.6083   -1.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9241   -0.7936   -0.9768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0793   -1.6659    2.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1489   -2.5523    0.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7494    1.7788   -0.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0964    2.4872   -0.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8510    1.0180    0.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2167   -1.1041    1.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9406   -1.8213    1.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5781   -0.0258    2.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2965    1.1691    1.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5023    2.0518    0.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6240    1.6940   -0.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4217   -0.3831    0.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9096    0.7740   -0.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5877   -0.0675   -2.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9663   -1.5529   -1.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6965   -1.8676   -1.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3632   -0.2160   -1.7605 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  2  0
  6  7  1  0
  7  8  2  0
  2  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  2  1  0
  8  3  1  0
  1 14  1  0
  1 15  1  0
  4 16  1  0
  5 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
 10 23  1  0
 10 24  1  0
 11 25  1  0
 11 26  1  0
 12 27  1  0
 12 28  1  0
 13 29  1  0
 13 30  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 1506                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  N   UNK     0       4.035   1.334   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       4.805   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.139  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.471  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.139  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.471  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.805  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.139   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.472   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.139   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.806   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.472   3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.806   2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    8                                             
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    7                                                       
CONECT    7    5    6                                                       
CONECT    8    2    9   10                                                  
CONECT    9    8   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   13                                                       
CONECT   13   11   12                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END

COMPND    HMDB0243991
HETATM    1  N1  UNL     1      -0.269  -1.767   1.101  1.00  0.00           N  
HETATM    2  C1  UNL     1      -0.291  -0.521   0.346  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.114  -0.062   0.234  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.500   1.128  -0.351  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.806   1.544  -0.448  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.789   0.723   0.069  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.443  -0.470   0.659  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.117  -0.853   0.737  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.994   0.497   1.192  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.012   1.252   0.387  1.00  0.00           C  
HETATM   11  C10 UNL     1      -3.038   0.213  -0.043  1.00  0.00           C  
HETATM   12  C11 UNL     1      -2.378  -0.608  -1.111  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.924  -0.794  -0.977  1.00  0.00           C  
HETATM   14  H1  UNL     1       0.079  -1.666   2.058  1.00  0.00           H  
HETATM   15  H2  UNL     1       0.149  -2.552   0.589  1.00  0.00           H  
HETATM   16  H3  UNL     1       0.749   1.779  -0.758  1.00  0.00           H  
HETATM   17  H4  UNL     1       3.096   2.487  -0.916  1.00  0.00           H  
HETATM   18  H5  UNL     1       4.851   1.018   0.013  1.00  0.00           H  
HETATM   19  H6  UNL     1       4.217  -1.104   1.060  1.00  0.00           H  
HETATM   20  H7  UNL     1       1.941  -1.821   1.228  1.00  0.00           H  
HETATM   21  H8  UNL     1      -1.578  -0.026   2.003  1.00  0.00           H  
HETATM   22  H9  UNL     1      -0.297   1.169   1.734  1.00  0.00           H  
HETATM   23  H10 UNL     1      -2.502   2.052   0.995  1.00  0.00           H  
HETATM   24  H11 UNL     1      -1.624   1.694  -0.535  1.00  0.00           H  
HETATM   25  H12 UNL     1      -3.422  -0.383   0.798  1.00  0.00           H  
HETATM   26  H13 UNL     1      -3.910   0.774  -0.465  1.00  0.00           H  
HETATM   27  H14 UNL     1      -2.588  -0.068  -2.084  1.00  0.00           H  
HETATM   28  H15 UNL     1      -2.966  -1.553  -1.201  1.00  0.00           H  
HETATM   29  H16 UNL     1      -0.696  -1.868  -1.251  1.00  0.00           H  
HETATM   30  H17 UNL     1      -0.363  -0.216  -1.760  1.00  0.00           H  
CONECT    1    2   14   15
CONECT    2    3    9   13
CONECT    3    4    4    8
CONECT    4    5   16
CONECT    5    6    6   17
CONECT    6    7   18
CONECT    7    8    8   19
CONECT    8   20
CONECT    9   10   21   22
CONECT   10   11   23   24
CONECT   11   12   25   26
CONECT   12   13   27   28
CONECT   13   29   30
END

HMDB0243991
     RDKit          3D
1-Phenylcyclohexylamine
 30 31  0  0  0  0  0  0  0  0999 V2000
   -0.2692   -1.7666    1.1011 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2906   -0.5206    0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1145   -0.0620    0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5004    1.1283   -0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8062    1.5439   -0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7888    0.7233    0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4428   -0.4703    0.6586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1170   -0.8528    0.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9943    0.4974    1.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0124    1.2516    0.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0377    0.2132   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3776   -0.6083   -1.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9241   -0.7936   -0.9768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0793   -1.6659    2.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1489   -2.5523    0.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7494    1.7788   -0.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0964    2.4872   -0.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8510    1.0180    0.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2167   -1.1041    1.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9406   -1.8213    1.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5781   -0.0258    2.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2965    1.1691    1.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5023    2.0518    0.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6240    1.6940   -0.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4217   -0.3831    0.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9096    0.7740   -0.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5877   -0.0675   -2.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9663   -1.5529   -1.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6965   -1.8676   -1.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3632   -0.2160   -1.7605 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  2  0
  6  7  1  0
  7  8  2  0
  2  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  2  1  0
  8  3  1  0
  1 14  1  0
  1 15  1  0
  4 16  1  0
  5 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
 10 23  1  0
 10 24  1  0
 11 25  1  0
 11 26  1  0
 12 27  1  0
 12 28  1  0
 13 29  1  0
 13 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Phenylcyclohexanamine	HMDB
1-Phenylcyclohexylamine hydrochloride	HMDB
1-Phenylcyclohexylamine, 3H-labeled	HMDB
1-Phenylcyclohexylamine	MeSH

Chemical Formula

C₁₂H₁₇N

Average Molecular Weight

175.2701

Monoisotopic Molecular Weight

175.136099549

IUPAC Name

1-phenylcyclohexan-1-amine

Traditional Name

1-phenylcyclohexylamine

CAS Registry Number

Not Available

SMILES

NC1(CCCCC1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C12H17N/c13-12(9-5-2-6-10-12)11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10,13H2

InChI Key

RGZGRPPQZUQUCR-UHFFFAOYSA-N

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.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Aralkylamines

Alternative Parents

Substituents

Aralkylamine
Cyclohexylamine
Benzenoid
Monocyclic benzene moiety
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Primary aliphatic amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.87	ALOGPS
logP	2.82	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Basic)	10.05	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	26.02 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	55.44 m³·mol⁻¹	ChemAxon
Polarizability	20.69 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
DeepCCS	[M+H]+	141.252	30932474
DeepCCS	[M-H]-	138.221	30932474
DeepCCS	[M-2H]-	175.145	30932474
DeepCCS	[M+Na]+	150.683	30932474
AllCCS	[M+H]+	141.1	32859911
AllCCS	[M+H-H2O]+	136.7	32859911
AllCCS	[M+NH4]+	145.2	32859911
AllCCS	[M+Na]+	146.4	32859911
AllCCS	[M-H]-	145.5	32859911
AllCCS	[M+Na-2H]-	146.2	32859911
AllCCS	[M+HCOO]-	147.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Phenylcyclohexylamine	NC1(CCCCC1)C1=CC=CC=C1	1955.3	Standard polar	33892256
1-Phenylcyclohexylamine	NC1(CCCCC1)C1=CC=CC=C1	1520.3	Standard non polar	33892256
1-Phenylcyclohexylamine	NC1(CCCCC1)C1=CC=CC=C1	1509.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-Phenylcyclohexylamine,1TMS,isomer #1	C[Si](C)(C)NC1(C2=CC=CC=C2)CCCCC1	1606.2	Semi standard non polar	33892256
1-Phenylcyclohexylamine,1TMS,isomer #1	C[Si](C)(C)NC1(C2=CC=CC=C2)CCCCC1	1619.7	Standard non polar	33892256
1-Phenylcyclohexylamine,1TMS,isomer #1	C[Si](C)(C)NC1(C2=CC=CC=C2)CCCCC1	2055.2	Standard polar	33892256
1-Phenylcyclohexylamine,2TMS,isomer #1	C[Si](C)(C)N(C1(C2=CC=CC=C2)CCCCC1)[Si](C)(C)C	1788.6	Semi standard non polar	33892256
1-Phenylcyclohexylamine,2TMS,isomer #1	C[Si](C)(C)N(C1(C2=CC=CC=C2)CCCCC1)[Si](C)(C)C	1785.0	Standard non polar	33892256
1-Phenylcyclohexylamine,2TMS,isomer #1	C[Si](C)(C)N(C1(C2=CC=CC=C2)CCCCC1)[Si](C)(C)C	2123.7	Standard polar	33892256
1-Phenylcyclohexylamine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1(C2=CC=CC=C2)CCCCC1	1854.2	Semi standard non polar	33892256
1-Phenylcyclohexylamine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1(C2=CC=CC=C2)CCCCC1	1881.7	Standard non polar	33892256
1-Phenylcyclohexylamine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1(C2=CC=CC=C2)CCCCC1	2196.5	Standard polar	33892256
1-Phenylcyclohexylamine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1(C2=CC=CC=C2)CCCCC1)[Si](C)(C)C(C)(C)C	2229.6	Semi standard non polar	33892256
1-Phenylcyclohexylamine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1(C2=CC=CC=C2)CCCCC1)[Si](C)(C)C(C)(C)C	2284.1	Standard non polar	33892256
1-Phenylcyclohexylamine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1(C2=CC=CC=C2)CCCCC1)[Si](C)(C)C(C)(C)C	2289.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Phenylcyclohexylamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pb9-2900000000-addc8514fe02bbb0968b	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Phenylcyclohexylamine 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 - 1-Phenylcyclohexylamine 10V, Positive-QTOF	splash10-056r-0900000000-47dfeff60eb1be642d2d	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenylcyclohexylamine 20V, Positive-QTOF	splash10-056r-1900000000-1bbbf411a6d6a142b3a6	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenylcyclohexylamine 40V, Positive-QTOF	splash10-00kf-8900000000-dcd27cd97c83d273eb7c	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenylcyclohexylamine 10V, Negative-QTOF	splash10-00di-0900000000-09a8930fcfe5f991afb5	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenylcyclohexylamine 20V, Negative-QTOF	splash10-00di-0900000000-6cbbc6cbac724aca6df8	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenylcyclohexylamine 40V, Negative-QTOF	splash10-05be-7900000000-02b1a2872f9e8ba9e228	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenylcyclohexylamine 10V, Positive-QTOF	splash10-0a6r-0900000000-6a96a35333e0de9cb6fa	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenylcyclohexylamine 20V, Positive-QTOF	splash10-0a4i-1900000000-434ad7c130ede5b17ece	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenylcyclohexylamine 40V, Positive-QTOF	splash10-00or-4900000000-04415db38913d871b176	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenylcyclohexylamine 10V, Negative-QTOF	splash10-00di-0900000000-1c4e54fc8af00a945faf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenylcyclohexylamine 20V, Negative-QTOF	splash10-05fr-0900000000-54198591b0a9e9eedc98	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenylcyclohexylamine 40V, Negative-QTOF	splash10-00di-0900000000-7883e6701106e8531b78	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB01506

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

29546

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Arylcyclohexylamine

METLIN ID

Not Available

PubChem Compound

31862

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]

Showing metabocard for 1-Phenylcyclohexylamine (HMDB0243991)

MOL for HMDB0243991 (1-Phenylcyclohexylamine)

3D MOL for HMDB0243991 (1-Phenylcyclohexylamine)

3D SDF for HMDB0243991 (1-Phenylcyclohexylamine)

3D-SDF for HMDB0243991 (1-Phenylcyclohexylamine)

PDB for HMDB0243991 (1-Phenylcyclohexylamine)

3D PDB for HMDB0243991 (1-Phenylcyclohexylamine)

SMILES for HMDB0243991 (1-Phenylcyclohexylamine)

INCHI for HMDB0243991 (1-Phenylcyclohexylamine)

Structure for HMDB0243991 (1-Phenylcyclohexylamine)

3D Structure for HMDB0243991 (1-Phenylcyclohexylamine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra