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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:23:46 UTC

Update Date

2022-03-07 02:54:30 UTC

HMDB ID

HMDB0035417

Secondary Accession Numbers

HMDB35417

Metabolite Identification

Common Name

(1R,2R)-1,2,7,7-Tetramethylbicyclo[2.2.1]heptan-2-ol

Description

(1R,2R)-1,2,7,7-Tetramethylbicyclo[2.2.1]heptan-2-ol, also known as 2-methylisoborneol, 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 a small amount of articles have been published on (1R,2R)-1,2,7,7-Tetramethylbicyclo[2.2.1]heptan-2-ol.

Structure

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

HMDB0035417
     RDKit          3D
(1R,2R)-1,2,7,7-Tetramethylbicyclo[2.2.1]heptan-2-ol
 32 33  0  0  0  0  0  0  0  0999 V2000
    2.5140   -0.0778   -0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2968   -0.2550    0.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7525   -0.0986    1.6891 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128   -1.6630    0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6177   -1.3952   -0.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3884   -0.7002   -1.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0285    0.7243   -1.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1657    0.6479    0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1334    1.9443    0.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0756   -0.2036    0.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3211    0.4285   -0.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2390   -0.5302    1.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6382    0.9856   -0.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5488   -0.7981   -1.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4677   -0.2730    0.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2144    0.7544    1.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4929   -2.0343    1.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3739   -2.3033   -0.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3018   -2.2169   -0.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2639   -0.7410   -2.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4350   -1.2286   -2.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9485    0.9807   -1.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7520    1.4588   -1.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    2.6078    0.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2115    1.8036    1.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1032    2.4303    0.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3869    1.4510    0.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1827   -0.1306    0.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4388    0.4089   -1.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3928   -1.6409    1.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4542   -0.2412    2.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1960   -0.0944    2.1630 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
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
  8  2  1  0
 10  5  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  9 24  1  0
  9 25  1  0
  9 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 12 32  1  0
M  END

HMDB0035417
     RDKit          3D
(1R,2R)-1,2,7,7-Tetramethylbicyclo[2.2.1]heptan-2-ol
 32 33  0  0  0  0  0  0  0  0999 V2000
    2.5140   -0.0778   -0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2968   -0.2550    0.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7525   -0.0986    1.6891 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128   -1.6630    0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6177   -1.3952   -0.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3884   -0.7002   -1.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0285    0.7243   -1.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1657    0.6479    0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1334    1.9443    0.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0756   -0.2036    0.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3211    0.4285   -0.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2390   -0.5302    1.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6382    0.9856   -0.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5488   -0.7981   -1.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4677   -0.2730    0.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2144    0.7544    1.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4929   -2.0343    1.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3739   -2.3033   -0.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3018   -2.2169   -0.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2639   -0.7410   -2.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4350   -1.2286   -2.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9485    0.9807   -1.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7520    1.4588   -1.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    2.6078    0.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2115    1.8036    1.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1032    2.4303    0.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3869    1.4510    0.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1827   -0.1306    0.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4388    0.4089   -1.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3928   -1.6409    1.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4542   -0.2412    2.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1960   -0.0944    2.1630 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
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
  8  2  1  0
 10  5  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  9 24  1  0
  9 25  1  0
  9 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 12 32  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       0.472   0.474   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.068   0.666   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.544  -0.289   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.352  -1.289   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.252  -3.846   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.934  -2.613   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.063  -3.808   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.700  -3.117   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.831  -0.250   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.129  -1.772   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.614  -2.641   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.987  -3.339   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2    9                                                            
CONECT    3   10                                                            
CONECT    4   11                                                            
CONECT    5    6    8                                                       
CONECT    6    5   10                                                       
CONECT    7    8   11                                                       
CONECT    8    5    7    9                                                  
CONECT    9    1    2    8   10                                             
CONECT   10    3    6    9   11                                             
CONECT   11    4    7   10   12                                             
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END

COMPND    HMDB0035417
HETATM    1  C1  UNL     1       2.514  -0.078  -0.504  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.297  -0.255   0.359  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.753  -0.099   1.689  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.713  -1.663   0.168  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.618  -1.395  -0.525  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.388  -0.700  -1.838  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.029   0.724  -1.480  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.166   0.648   0.027  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.133   1.944   0.715  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.076  -0.204   0.332  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.321   0.428  -0.195  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.239  -0.530   1.755  1.00  0.00           C  
HETATM   13  H1  UNL     1       2.638   0.986  -0.857  1.00  0.00           H  
HETATM   14  H2  UNL     1       2.549  -0.798  -1.348  1.00  0.00           H  
HETATM   15  H3  UNL     1       3.468  -0.273   0.072  1.00  0.00           H  
HETATM   16  H4  UNL     1       2.214   0.754   1.729  1.00  0.00           H  
HETATM   17  H5  UNL     1       0.493  -2.034   1.182  1.00  0.00           H  
HETATM   18  H6  UNL     1       1.374  -2.303  -0.424  1.00  0.00           H  
HETATM   19  H7  UNL     1      -1.302  -2.217  -0.528  1.00  0.00           H  
HETATM   20  H8  UNL     1      -1.264  -0.741  -2.483  1.00  0.00           H  
HETATM   21  H9  UNL     1       0.435  -1.229  -2.396  1.00  0.00           H  
HETATM   22  H10 UNL     1       0.949   0.981  -1.999  1.00  0.00           H  
HETATM   23  H11 UNL     1      -0.752   1.459  -1.790  1.00  0.00           H  
HETATM   24  H12 UNL     1      -0.604   2.608   0.227  1.00  0.00           H  
HETATM   25  H13 UNL     1      -0.212   1.804   1.758  1.00  0.00           H  
HETATM   26  H14 UNL     1       1.103   2.430   0.713  1.00  0.00           H  
HETATM   27  H15 UNL     1      -2.387   1.451   0.228  1.00  0.00           H  
HETATM   28  H16 UNL     1      -3.183  -0.131   0.236  1.00  0.00           H  
HETATM   29  H17 UNL     1      -2.439   0.409  -1.278  1.00  0.00           H  
HETATM   30  H18 UNL     1      -1.393  -1.641   1.851  1.00  0.00           H  
HETATM   31  H19 UNL     1      -0.454  -0.241   2.439  1.00  0.00           H  
HETATM   32  H20 UNL     1      -2.196  -0.094   2.163  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    4    8
CONECT    3   16
CONECT    4    5   17   18
CONECT    5    6   10   19
CONECT    6    7   20   21
CONECT    7    8   22   23
CONECT    8    9   10
CONECT    9   24   25   26
CONECT   10   11   12
CONECT   11   27   28   29
CONECT   12   30   31   32
END

HMDB0035417
     RDKit          3D
(1R,2R)-1,2,7,7-Tetramethylbicyclo[2.2.1]heptan-2-ol
 32 33  0  0  0  0  0  0  0  0999 V2000
    2.5140   -0.0778   -0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2968   -0.2550    0.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7525   -0.0986    1.6891 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128   -1.6630    0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6177   -1.3952   -0.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3884   -0.7002   -1.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0285    0.7243   -1.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1657    0.6479    0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1334    1.9443    0.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0756   -0.2036    0.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3211    0.4285   -0.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2390   -0.5302    1.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6382    0.9856   -0.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5488   -0.7981   -1.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4677   -0.2730    0.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2144    0.7544    1.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4929   -2.0343    1.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3739   -2.3033   -0.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3018   -2.2169   -0.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2639   -0.7410   -2.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4350   -1.2286   -2.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9485    0.9807   -1.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7520    1.4588   -1.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    2.6078    0.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2115    1.8036    1.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1032    2.4303    0.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3869    1.4510    0.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1827   -0.1306    0.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4388    0.4089   -1.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3928   -1.6409    1.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4542   -0.2412    2.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1960   -0.0944    2.1630 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
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
  8  2  1  0
 10  5  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  9 24  1  0
  9 25  1  0
  9 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 12 32  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Methylisoborneol	HMDB

Chemical Formula

C₁₁H₂₀O

Average Molecular Weight

168.2759

Monoisotopic Molecular Weight

168.151415262

IUPAC Name

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

Traditional Name

2-methylisoborneol

CAS Registry Number

Not Available

SMILES

CC1(C)C2CCC1(C)C(C)(O)C2

InChI Identifier

InChI=1S/C11H20O/c1-9(2)8-5-6-10(9,3)11(4,12)7-8/h8,12H,5-7H2,1-4H3

InChI Key

LFYXNXGVLGKVCJ-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
Tertiary alcohol
Cyclic alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035417)

Source

Endogenous

Endogenous (HMDB: HMDB0035417)

Animal

Animal (HMDB: HMDB0035417)

Exogenous

Food

Food (HMDB: HMDB0035417)

Aquatic origin

Fish

Fishes (FooDB: FOOD00865)

Crustacean

Crustaceans (FooDB: FOOD00862)

Exogenous (HMDB: HMDB0035417)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0035417)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0035417)

Lipid metabolism pathway (HMDB: HMDB0035417)

Cellular process

Cell signaling (HMDB: HMDB0035417)

Biochemical process

Lipid transport (HMDB: HMDB0035417)

Role

Biological role

Energy source (HMDB: HMDB0035417)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035417)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	170 °C	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
Water Solubility	0.45 g/L	ALOGPS
logP	3.25	ALOGPS
logP	2.27	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Basic)	-0.42	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	49.95 m³·mol⁻¹	ChemAxon
Polarizability	20.24 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]+	141.004	31661259
DarkChem	[M-H]-	135.433	31661259
DeepCCS	[M+H]+	145.802	30932474
DeepCCS	[M-H]-	143.411	30932474
DeepCCS	[M-2H]-	178.849	30932474
DeepCCS	[M+Na]+	154.234	30932474
AllCCS	[M+H]+	136.1	32859911
AllCCS	[M+H-H2O]+	132.0	32859911
AllCCS	[M+NH4]+	140.0	32859911
AllCCS	[M+Na]+	141.1	32859911
AllCCS	[M-H]-	142.2	32859911
AllCCS	[M+Na-2H]-	143.4	32859911
AllCCS	[M+HCOO]-	144.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	4.29 minutes	32390414
Predicted by Siyang on May 30, 2022	16.647 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.78 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	24.8 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2196.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	562.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	197.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	312.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	381.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	769.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	776.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	116.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1249.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	417.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1513.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	523.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	395.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	507.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	606.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	10.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(1R,2R)-1,2,7,7-Tetramethylbicyclo[2.2.1]heptan-2-ol	CC1(C)C2CCC1(C)C(C)(O)C2	1582.5	Standard polar	33892256
(1R,2R)-1,2,7,7-Tetramethylbicyclo[2.2.1]heptan-2-ol	CC1(C)C2CCC1(C)C(C)(O)C2	1201.7	Standard non polar	33892256
(1R,2R)-1,2,7,7-Tetramethylbicyclo[2.2.1]heptan-2-ol	CC1(C)C2CCC1(C)C(C)(O)C2	1192.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(1R,2R)-1,2,7,7-Tetramethylbicyclo[2.2.1]heptan-2-ol,1TMS,isomer #1	CC1(O[Si](C)(C)C)CC2CCC1(C)C2(C)C	1267.8	Semi standard non polar	33892256
(1R,2R)-1,2,7,7-Tetramethylbicyclo[2.2.1]heptan-2-ol,1TBDMS,isomer #1	CC1(O[Si](C)(C)C(C)(C)C)CC2CCC1(C)C2(C)C	1516.3	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 - (1R,2R)-1,2,7,7-Tetramethylbicyclo[2.2.1]heptan-2-ol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pb9-2900000000-0563710b33b929b0ac0c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,2R)-1,2,7,7-Tetramethylbicyclo[2.2.1]heptan-2-ol GC-MS (1 TMS) - 70eV, Positive	splash10-00fr-6950000000-d83e4d976981388990f1	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,2R)-1,2,7,7-Tetramethylbicyclo[2.2.1]heptan-2-ol 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 - (1R,2R)-1,2,7,7-Tetramethylbicyclo[2.2.1]heptan-2-ol 10V, Positive-QTOF	splash10-0uxr-0900000000-2c53e3e2e82b68fe40bd	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,2R)-1,2,7,7-Tetramethylbicyclo[2.2.1]heptan-2-ol 20V, Positive-QTOF	splash10-0uxr-0900000000-b6dc8cb54871fafbc11c	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,2R)-1,2,7,7-Tetramethylbicyclo[2.2.1]heptan-2-ol 40V, Positive-QTOF	splash10-000i-1900000000-8049ee32758474959777	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,2R)-1,2,7,7-Tetramethylbicyclo[2.2.1]heptan-2-ol 10V, Negative-QTOF	splash10-014i-0900000000-ff9c6195b31dfa587664	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,2R)-1,2,7,7-Tetramethylbicyclo[2.2.1]heptan-2-ol 20V, Negative-QTOF	splash10-014i-0900000000-abba4efed30646ea980e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,2R)-1,2,7,7-Tetramethylbicyclo[2.2.1]heptan-2-ol 40V, Negative-QTOF	splash10-0uxr-0900000000-df6497b57f835a52ad9f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,2R)-1,2,7,7-Tetramethylbicyclo[2.2.1]heptan-2-ol 10V, Positive-QTOF	splash10-08fr-1900000000-d25f38926f86cd86a85c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,2R)-1,2,7,7-Tetramethylbicyclo[2.2.1]heptan-2-ol 20V, Positive-QTOF	splash10-02tc-4900000000-046d5007263fcc973b74	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,2R)-1,2,7,7-Tetramethylbicyclo[2.2.1]heptan-2-ol 40V, Positive-QTOF	splash10-00kf-9400000000-bdc0e5ff087bee4e2dcc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,2R)-1,2,7,7-Tetramethylbicyclo[2.2.1]heptan-2-ol 10V, Negative-QTOF	splash10-014i-0900000000-4a2e8ef51c3998b9532e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,2R)-1,2,7,7-Tetramethylbicyclo[2.2.1]heptan-2-ol 20V, Negative-QTOF	splash10-014i-0900000000-4a2e8ef51c3998b9532e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,2R)-1,2,7,7-Tetramethylbicyclo[2.2.1]heptan-2-ol 40V, Negative-QTOF	splash10-014i-0900000000-334411baa1a20e869cfd	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
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

FDB014095

KNApSAcK ID

Not Available

Chemspider ID

16024

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16913

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for (1R,2R)-1,2,7,7-Tetramethylbicyclo[2.2.1]heptan-2-ol (HMDB0035417)

MOL for HMDB0035417 ((1R,2R)-1,2,7,7-Tetramethylbicyclo[2.2.1]heptan-2-ol)

3D MOL for HMDB0035417 ((1R,2R)-1,2,7,7-Tetramethylbicyclo[2.2.1]heptan-2-ol)

3D SDF for HMDB0035417 ((1R,2R)-1,2,7,7-Tetramethylbicyclo[2.2.1]heptan-2-ol)

3D-SDF for HMDB0035417 ((1R,2R)-1,2,7,7-Tetramethylbicyclo[2.2.1]heptan-2-ol)

PDB for HMDB0035417 ((1R,2R)-1,2,7,7-Tetramethylbicyclo[2.2.1]heptan-2-ol)

3D PDB for HMDB0035417 ((1R,2R)-1,2,7,7-Tetramethylbicyclo[2.2.1]heptan-2-ol)

SMILES for HMDB0035417 ((1R,2R)-1,2,7,7-Tetramethylbicyclo[2.2.1]heptan-2-ol)

INCHI for HMDB0035417 ((1R,2R)-1,2,7,7-Tetramethylbicyclo[2.2.1]heptan-2-ol)

Structure for HMDB0035417 ((1R,2R)-1,2,7,7-Tetramethylbicyclo[2.2.1]heptan-2-ol)

3D Structure for HMDB0035417 ((1R,2R)-1,2,7,7-Tetramethylbicyclo[2.2.1]heptan-2-ol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra