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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:51:29 UTC

Update Date

2021-09-26 23:00:07 UTC

HMDB ID

HMDB0249350

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(2S,4R)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-ol

Description

2-Bornanol, also known as borneo camphor or bornyl alcohol, belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Based on a literature review very few articles have been published on 2-Bornanol. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2s,4r)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2S,4R)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-ol 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

HMDB0249352
     RDKit          3D
Sumatra camphor
 29 30  0  0  0  0  0  0  0  0999 V2000
   -0.9670    0.4273    1.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8039    0.0679    0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0525    0.3325   -0.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4614   -1.4217    0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1848   -1.4149   -1.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3885   -0.0328   -1.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4478    0.5979   -0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6382    2.0436   -0.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5170   -0.2080    0.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1106    0.5076    1.3881 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8201   -1.4682    0.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0529    0.6396    2.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5806   -0.3849    2.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6432    1.3307    1.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4690    1.3094   -0.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9907    0.2515   -1.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8140   -0.4303   -0.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2418   -2.0842    0.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5654   -2.2006   -1.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1059   -1.6026   -1.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1812    0.5047   -2.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4438   -0.1188   -2.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781    2.3940   -1.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4280    2.2913    0.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2542    2.6558   -0.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3040   -0.5587   -0.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0820    0.2386    1.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5757   -1.2932    1.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4036   -2.3735    0.7287 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
  7  2  1  0
 11  4  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
M  END

HMDB0249352
     RDKit          3D
Sumatra camphor
 29 30  0  0  0  0  0  0  0  0999 V2000
   -0.9670    0.4273    1.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8039    0.0679    0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0525    0.3325   -0.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4614   -1.4217    0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1848   -1.4149   -1.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3885   -0.0328   -1.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4478    0.5979   -0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6382    2.0436   -0.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5170   -0.2080    0.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1106    0.5076    1.3881 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8201   -1.4682    0.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0529    0.6396    2.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5806   -0.3849    2.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6432    1.3307    1.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4690    1.3094   -0.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9907    0.2515   -1.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8140   -0.4303   -0.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2418   -2.0842    0.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5654   -2.2006   -1.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1059   -1.6026   -1.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1812    0.5047   -2.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4438   -0.1188   -2.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781    2.3940   -1.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4280    2.2913    0.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2542    2.6558   -0.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3040   -0.5587   -0.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0820    0.2386    1.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5757   -1.2932    1.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4036   -2.3735    0.7287 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
  7  2  1  0
 11  4  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
M  END

HEADER    PROTEIN                                 03-OCT-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-OCT-17         0                                  
HETATM    1  C   UNK     0       0.389   0.683   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.864   0.241   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.389  -0.201   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.249   1.781   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.916   1.011   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.916  -0.529   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.249  -1.299   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.249  -2.839   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.583  -0.529   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.583   1.011   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.422  -1.820   0.000  0.00  0.00           O+0
HETATM   12  H   UNK     0       5.048  -0.053   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3    4    7                                             
CONECT    3    2                                                            
CONECT    4    2    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2    8    9                                             
CONECT    8    7                                                            
CONECT    9    7   10   11   12                                             
CONECT   10    9    4                                                       
CONECT   11    9                                                            
CONECT   12    9                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END

COMPND    HMDB0249351
HETATM    1  C1  UNL     1      -2.024  -0.018  -0.635  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.819  -0.047   0.256  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.135  -0.891   1.435  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.361   1.351   0.636  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.038   1.898  -0.719  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.537   0.684  -1.499  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.446  -0.451  -0.467  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.452  -1.790  -1.042  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.504  -0.148   0.550  1.00  0.00           C  
HETATM   10  O1  UNL     1       1.874  -1.199   1.336  1.00  0.00           O  
HETATM   11  C10 UNL     1       0.940   1.032   1.350  1.00  0.00           C  
HETATM   12  H1  UNL     1      -2.955  -0.342  -0.091  1.00  0.00           H  
HETATM   13  H2  UNL     1      -1.935  -0.688  -1.504  1.00  0.00           H  
HETATM   14  H3  UNL     1      -2.262   1.018  -0.994  1.00  0.00           H  
HETATM   15  H4  UNL     1      -0.317  -1.066   2.136  1.00  0.00           H  
HETATM   16  H5  UNL     1      -1.504  -1.870   1.069  1.00  0.00           H  
HETATM   17  H6  UNL     1      -1.990  -0.420   1.970  1.00  0.00           H  
HETATM   18  H7  UNL     1      -1.061   1.932   1.187  1.00  0.00           H  
HETATM   19  H8  UNL     1       0.852   2.632  -0.542  1.00  0.00           H  
HETATM   20  H9  UNL     1      -0.775   2.420  -1.228  1.00  0.00           H  
HETATM   21  H10 UNL     1      -0.044   0.481  -2.392  1.00  0.00           H  
HETATM   22  H11 UNL     1       1.623   0.838  -1.677  1.00  0.00           H  
HETATM   23  H12 UNL     1       0.830  -1.738  -2.103  1.00  0.00           H  
HETATM   24  H13 UNL     1       1.177  -2.494  -0.539  1.00  0.00           H  
HETATM   25  H14 UNL     1      -0.505  -2.327  -1.094  1.00  0.00           H  
HETATM   26  H15 UNL     1       2.418   0.210   0.008  1.00  0.00           H  
HETATM   27  H16 UNL     1       2.604  -1.728   0.986  1.00  0.00           H  
HETATM   28  H17 UNL     1       0.803   0.792   2.401  1.00  0.00           H  
HETATM   29  H18 UNL     1       1.589   1.929   1.208  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    4    7
CONECT    3   15   16   17
CONECT    4    5   11   18
CONECT    5    6   19   20
CONECT    6    7   21   22
CONECT    7    8    9
CONECT    8   23   24   25
CONECT    9   10   11   26
CONECT   10   27
CONECT   11   28   29
END

HMDB0249352
     RDKit          3D
Sumatra camphor
 29 30  0  0  0  0  0  0  0  0999 V2000
   -0.9670    0.4273    1.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8039    0.0679    0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0525    0.3325   -0.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4614   -1.4217    0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1848   -1.4149   -1.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3885   -0.0328   -1.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4478    0.5979   -0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6382    2.0436   -0.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5170   -0.2080    0.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1106    0.5076    1.3881 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8201   -1.4682    0.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0529    0.6396    2.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5806   -0.3849    2.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6432    1.3307    1.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4690    1.3094   -0.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9907    0.2515   -1.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8140   -0.4303   -0.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2418   -2.0842    0.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5654   -2.2006   -1.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1059   -1.6026   -1.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1812    0.5047   -2.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4438   -0.1188   -2.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781    2.3940   -1.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4280    2.2913    0.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2542    2.6558   -0.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3040   -0.5587   -0.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0820    0.2386    1.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5757   -1.2932    1.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4036   -2.3735    0.7287 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
  7  2  1  0
 11  4  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Borneo camphor	ChEBI
Bornyl alcohol	ChEBI
endo-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-ol	ChEBI
endo-2-Bornanol	ChEBI
endo-2-Camphanol	ChEBI
endo-2-Hydroxycamphane	ChEBI
Sumatra camphor	ChEBI
Isoborneol, (1R-endo)-isomer	MeSH
Isoborneol, (1R-exo)-isomer	MeSH
Isoborneol, (1S-endo)-isomer	MeSH
Isoborneol, (1S-exo)-isomer	MeSH
Isoborneol, (exo)-isomer	MeSH
Isoborneol, (endo-(+-))-isomer	MeSH
Isoborneol	MeSH
Isoborneol, (endo)-isomer	MeSH

Chemical Formula

C₁₀H₁₈O

Average Molecular Weight

154.2493

Monoisotopic Molecular Weight

154.135765198

IUPAC Name

1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol

Traditional Name

baros

CAS Registry Number

Not Available

SMILES

[H]C1(O)CC2CCC1(C)C2(C)C

InChI Identifier

InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3

InChI Key

DTGKSKDOIYIVQL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Bicyclic monoterpenoids

Alternative Parents

Substituents

Bicyclic monoterpenoid
Bornane monoterpenoid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

bornane monoterpenoid (CHEBI:28093 )
Bicyclic monoterpenoids (C01411 )
Cyclic monoterpenes (C01411 )
a monoterpenol (CPD-1908 )

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	2.83	ALOGPS
logP	1.99	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	19.6	ChemAxon
pKa (Strongest Basic)	-0.78	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	45.31 m³·mol⁻¹	ChemAxon
Polarizability	18.48 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	143.251	30932474
DeepCCS	[M-H]-	140.856	30932474
DeepCCS	[M-2H]-	176.177	30932474
DeepCCS	[M+Na]+	150.636	30932474
AllCCS	[M+H]+	134.4	32859911
AllCCS	[M+H-H2O]+	130.1	32859911
AllCCS	[M+NH4]+	138.4	32859911
AllCCS	[M+Na]+	139.5	32859911
AllCCS	[M-H]-	136.8	32859911
AllCCS	[M+Na-2H]-	138.1	32859911
AllCCS	[M+HCOO]-	139.6	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(2S,4R)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-ol,1TMS,isomer #1	CC1(C)C2CCC1(C)C(O[Si](C)(C)C)C2	1217.5	Semi standard non polar	33892256
(2S,4R)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-ol,1TMS,isomer #1	CC1(C)C2CCC1(C)C(O[Si](C)(C)C)C2	1307.9	Standard non polar	33892256
(2S,4R)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-ol,1TMS,isomer #1	CC1(C)C2CCC1(C)C(O[Si](C)(C)C)C2	1294.6	Standard polar	33892256
(2S,4R)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-ol,1TBDMS,isomer #1	CC1(C)C2CCC1(C)C(O[Si](C)(C)C(C)(C)C)C2	1471.3	Semi standard non polar	33892256
(2S,4R)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-ol,1TBDMS,isomer #1	CC1(C)C2CCC1(C)C(O[Si](C)(C)C(C)(C)C)C2	1489.2	Standard non polar	33892256
(2S,4R)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-ol,1TBDMS,isomer #1	CC1(C)C2CCC1(C)C(O[Si](C)(C)C(C)(C)C)C2	1471.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,4R)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-ol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0bt9-1900000000-bf2b7b6e9eff754a6bf8	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,4R)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-ol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,4R)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-ol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,4R)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-ol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,4R)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-ol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0002-9200000000-66036eb28e5b6b9f86e6	2015-03-01	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,4R)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-ol 10V, Positive-QTOF	splash10-052r-0900000000-7eaa92cdc2cb1dd17c33	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,4R)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-ol 20V, Positive-QTOF	splash10-052r-0900000000-fb1222abb6cef74eb083	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,4R)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-ol 40V, Positive-QTOF	splash10-00dr-2900000000-622438b8bd224a755c47	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,4R)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-ol 10V, Negative-QTOF	splash10-0udi-0900000000-b64fc5b28acf2b8ce6ee	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,4R)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-ol 20V, Negative-QTOF	splash10-0udi-0900000000-404830ee9ef93bfec2b8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,4R)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-ol 40V, Negative-QTOF	splash10-0fki-2900000000-5d8542e9c4643c74fa54	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,4R)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-ol 10V, Positive-QTOF	splash10-0bt9-2900000000-55129c5160a76330cd59	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,4R)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-ol 20V, Positive-QTOF	splash10-08fs-9600000000-a5ca978737c30dd2bd6e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,4R)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-ol 40V, Positive-QTOF	splash10-05mo-9300000000-7e15794eaef50c90e046	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,4R)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-ol 10V, Negative-QTOF	splash10-0udi-0900000000-165dbf7c79b928b4319e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,4R)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-ol 20V, Negative-QTOF	splash10-0udi-0900000000-e9de8c42355b9a8b0cd0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,4R)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-ol 40V, Negative-QTOF	splash10-0udi-0900000000-0db9dd860fa60a970e0c	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

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

64685

PDB ID

Not Available

ChEBI ID

28093

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1039711

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 (2S,4R)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-ol (HMDB0249350)

MOL for HMDB0249350 ((2S,4R)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-ol)

3D MOL for HMDB0249350 ((2S,4R)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-ol)

3D SDF for HMDB0249350 ((2S,4R)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-ol)

3D-SDF for HMDB0249350 ((2S,4R)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-ol)

PDB for HMDB0249350 ((2S,4R)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-ol)

3D PDB for HMDB0249350 ((2S,4R)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-ol)

SMILES for HMDB0249350 ((2S,4R)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-ol)

INCHI for HMDB0249350 ((2S,4R)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-ol)

Structure for HMDB0249350 ((2S,4R)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-ol)

3D Structure for HMDB0249350 ((2S,4R)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-ol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra