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Showing metabocard for (-)-Borneol (HMDB0034976)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 19:54:36 UTC
Update Date2023-02-21 17:24:31 UTC
HMDB IDHMDB0034976
Secondary Accession Numbers
  • HMDB0035614
  • HMDB34976
  • HMDB35614
Metabolite Identification
Common Name(-)-Borneol
Description(-)-Borneol, also known as L-borneol or linderol, 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 (-)-Borneol.
Structure
Data?1677000271
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034976 ((-)-Borneol)


  Mrv0541 02241214342D          

 11 12  0  0  0  0            999 V2000
   -0.1254    0.6996    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8399    0.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8399   -0.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1254   -0.9504    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5890   -0.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890    0.2871    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1254    1.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3035    0.6996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4863   -0.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2832    0.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2007   -0.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  1  0  0  0
  6  8  1  6  0  0  0
  1  9  1  1  0  0  0
  4  9  1  1  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0034976 ((-)-Borneol)

HMDB0034976
     RDKit          3D
(-)-Borneol
 29 30  0  0  0  0  0  0  0  0999 V2000
    0.8325    1.7118   -1.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1870    0.3922   -0.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6593   -0.0224   -1.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2730   -0.6223   -0.4642 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7382   -0.0243    0.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4871    0.6003    1.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5622    0.2739    0.4854 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8233    1.0004    0.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7741   -1.2457    0.5462 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7759   -1.5671    1.9085 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4674   -1.8308   -0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6563    1.5631   -1.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1611    2.4665   -1.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3032    2.1492   -0.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2358    0.2484   -2.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6287    0.5523   -1.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9598   -1.0880   -1.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0469   -0.7190   -1.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1081   -0.8527    1.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200    0.7327    0.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6101    1.6536    1.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2451    0.0819    2.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6249    0.3894    0.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1400    1.0887    1.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8184    1.9666    0.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6938   -1.5481    0.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1750   -2.4502    2.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2143   -2.4753   -0.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0212   -2.4252    0.6317 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  6
  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  6
  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  6
 10 27  1  0
 11 28  1  0
 11 29  1  0
M  END
Download

3D SDF for HMDB0034976 ((-)-Borneol)


  Mrv0541 02241214342D          

 11 12  0  0  0  0            999 V2000
   -0.1254    0.6996    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8399    0.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8399   -0.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1254   -0.9504    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5890   -0.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890    0.2871    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1254    1.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3035    0.6996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4863   -0.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2832    0.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2007   -0.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  1  0  0  0
  6  8  1  6  0  0  0
  1  9  1  1  0  0  0
  4  9  1  1  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034976

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)[C@H]2CC[C@]1(C)[C@H](O)C2

> <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/t7-,8+,10+/m0/s1

> <INCHI_KEY>
DTGKSKDOIYIVQL-QXFUBDJGSA-N

> <FORMULA>
C10H18O

> <MOLECULAR_WEIGHT>
154.2493

> <EXACT_MASS>
154.135765198

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.47619618261634

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
1.9894578843333337

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.60482336496175

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7846502601657298

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
45.314299999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-borneol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0034976 ((-)-Borneol)

HMDB0034976
     RDKit          3D
(-)-Borneol
 29 30  0  0  0  0  0  0  0  0999 V2000
    0.8325    1.7118   -1.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1870    0.3922   -0.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6593   -0.0224   -1.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2730   -0.6223   -0.4642 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7382   -0.0243    0.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4871    0.6003    1.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5622    0.2739    0.4854 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8233    1.0004    0.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7741   -1.2457    0.5462 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7759   -1.5671    1.9085 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4674   -1.8308   -0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6563    1.5631   -1.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1611    2.4665   -1.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3032    2.1492   -0.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2358    0.2484   -2.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6287    0.5523   -1.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9598   -1.0880   -1.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0469   -0.7190   -1.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1081   -0.8527    1.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200    0.7327    0.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6101    1.6536    1.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2451    0.0819    2.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6249    0.3894    0.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1400    1.0887    1.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8184    1.9666    0.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6938   -1.5481    0.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1750   -2.4502    2.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2143   -2.4753   -0.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0212   -2.4252    0.6317 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  6
  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  6
  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  6
 10 27  1  0
 11 28  1  0
 11 29  1  0
M  END
Download

PDB for HMDB0034976 ((-)-Borneol)

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      -0.234   1.306   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.568   0.536   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.568  -1.004   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.234  -1.774   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.099  -1.004   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.099   0.536   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.234   2.846   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.433   1.306   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.908  -0.127   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.395   0.272   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.241  -0.897   0.000  0.00  0.00           C+0
CONECT    1    2    6    7    9                                             
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    8                                                  
CONECT    7    1                                                            
CONECT    8    6                                                            
CONECT    9    1    4   10   11                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END
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3D PDB for HMDB0034976 ((-)-Borneol)

COMPND    HMDB0035818
HETATM    1  C1  UNL     1      -1.701   0.786   1.029  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.841  -0.190   0.292  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.332  -1.576   0.443  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.797   0.266  -1.177  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.064   1.589  -1.009  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.789   1.441   0.239  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.631  -0.010   0.536  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.164  -0.513   1.784  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.242  -0.771  -0.646  1.00  0.00           C  
HETATM   10  O1  UNL     1       2.393  -0.066  -1.004  1.00  0.00           O  
HETATM   11  C10 UNL     1       0.185  -0.714  -1.738  1.00  0.00           C  
HETATM   12  H1  UNL     1      -2.683   0.281   1.269  1.00  0.00           H  
HETATM   13  H2  UNL     1      -1.968   1.681   0.451  1.00  0.00           H  
HETATM   14  H3  UNL     1      -1.282   1.104   2.001  1.00  0.00           H  
HETATM   15  H4  UNL     1      -2.156  -1.618   1.202  1.00  0.00           H  
HETATM   16  H5  UNL     1      -0.575  -2.309   0.784  1.00  0.00           H  
HETATM   17  H6  UNL     1      -1.795  -1.937  -0.503  1.00  0.00           H  
HETATM   18  H7  UNL     1      -1.752   0.327  -1.643  1.00  0.00           H  
HETATM   19  H8  UNL     1      -0.733   2.451  -0.979  1.00  0.00           H  
HETATM   20  H9  UNL     1       0.602   1.737  -1.905  1.00  0.00           H  
HETATM   21  H10 UNL     1       0.344   2.052   1.044  1.00  0.00           H  
HETATM   22  H11 UNL     1       1.849   1.674   0.046  1.00  0.00           H  
HETATM   23  H12 UNL     1       0.542  -0.385   2.686  1.00  0.00           H  
HETATM   24  H13 UNL     1       1.426  -1.604   1.654  1.00  0.00           H  
HETATM   25  H14 UNL     1       2.136  -0.015   2.005  1.00  0.00           H  
HETATM   26  H15 UNL     1       1.537  -1.787  -0.381  1.00  0.00           H  
HETATM   27  H16 UNL     1       2.441   0.131  -1.963  1.00  0.00           H  
HETATM   28  H17 UNL     1       0.651  -0.310  -2.651  1.00  0.00           H  
HETATM   29  H18 UNL     1      -0.252  -1.719  -1.866  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
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SMILES for HMDB0034976 ((-)-Borneol)

CC1(C)[C@H]2CC[C@]1(C)[C@H](O)C2
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INCHI for HMDB0034976 ((-)-Borneol)

InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8+,10+/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(1S,2R,4S)-(-)-BorneolChEBI
(1S,2R,4S)-BorneolChEBI
(1S-endo)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-olChEBI
L-BorneolChEBI
LinderolChEBI
IsoborneolMeSH
Isoborneol, (1R-endo)-isomerMeSH
Isoborneol, (1S-endo)-isomerMeSH
Isoborneol, (1S-exo)-isomerMeSH
BorneolMeSH
Isoborneol, (1R-exo)-isomerMeSH
Isoborneol, (exo)-isomerMeSH
Isoborneol, (endo)-isomerMeSH
Isoborneol, (endo-(+-))-isomerMeSH
1,7,7-Trimethyl-(1R,2S,4R)-rel-bicyclo[2.2.1]heptan-2-olHMDB
1,7,7-Trimethyl-endo-bicyclo[2.2.1]heptan-2-olHMDB
borneo CamphorHMDB
Borneol (8ci)HMDB
Bornyl alcoholHMDB
DL-BorneolHMDB
endo-(-)-Bornan-2-olHMDB
endo-2-BornanolHMDB
endo-2-CamphanolHMDB
endo-2-Hydroxy-1,7,7-trimethylnorbornaneHMDB
endo-2-HydroxycamphaneHMDB
endo-BorneolHMDB
Rel-(1S,2R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-olHMDB
Sumatra camphorHMDB
Chemical FormulaC10H18O
Average Molecular Weight154.2493
Monoisotopic Molecular Weight154.135765198
IUPAC Name(1S,2R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
Traditional NameL-borneol
CAS Registry Number507-70-0
SMILES
CC1(C)[C@H]2CC[C@]1(C)[C@H](O)C2
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/t7-,8+,10+/m0/s1
InChI KeyDTGKSKDOIYIVQL-QXFUBDJGSA-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentBicyclic monoterpenoids
Alternative Parents
Substituents
  • Bicyclic monoterpenoid
  • Bornane monoterpenoid
  • Cyclic alcohol
  • Secondary alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point210 - 215 °CNot Available
Boiling Point210.00 to 212.00 °C. @ 779.00 mm HgThe Good Scents Company Information System
Water Solubility1186 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.010The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.8 g/LALOGPS
logP2.83ALOGPS
logP1.99ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)19.6ChemAxon
pKa (Strongest Basic)-0.78ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity45.31 m³·mol⁻¹ChemAxon
Polarizability18.48 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+133.09331661259
DarkChem[M-H]-132.50331661259
DeepCCS[M+H]+142.09930932474
DeepCCS[M-H]-139.70430932474
DeepCCS[M-2H]-173.47630932474
DeepCCS[M+Na]+148.01230932474
AllCCS[M+H]+134.432859911
AllCCS[M+H-H2O]+130.132859911
AllCCS[M+NH4]+138.432859911
AllCCS[M+Na]+139.532859911
AllCCS[M-H]-136.832859911
AllCCS[M+Na-2H]-138.132859911
AllCCS[M+HCOO]-139.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(-)-BorneolCC1(C)[C@H]2CC[C@]1(C)[C@H](O)C21662.7Standard polar33892256
(-)-BorneolCC1(C)[C@H]2CC[C@]1(C)[C@H](O)C21168.0Standard non polar33892256
(-)-BorneolCC1(C)[C@H]2CC[C@]1(C)[C@H](O)C21153.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(-)-Borneol,1TMS,isomer #1CC1(C)[C@H]2CC[C@]1(C)[C@H](O[Si](C)(C)C)C21217.1Semi standard non polar33892256
(-)-Borneol,1TMS,isomer #1CC1(C)[C@H]2CC[C@]1(C)[C@H](O[Si](C)(C)C)C21217.1Semi standard non polar33892256
(-)-Borneol,1TBDMS,isomer #1CC1(C)[C@H]2CC[C@]1(C)[C@H](O[Si](C)(C)C(C)(C)C)C21477.0Semi standard non polar33892256
(-)-Borneol,1TBDMS,isomer #1CC1(C)[C@H]2CC[C@]1(C)[C@H](O[Si](C)(C)C(C)(C)C)C21477.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - (-)-Borneol EI-B (Non-derivatized)splash10-0002-9500000000-d56079f73c4487b5c71c2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - (-)-Borneol EI-B (Non-derivatized)splash10-0002-9100000000-17ec59e424e6bec05bff2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - (-)-Borneol EI-B (Non-derivatized)splash10-0002-9100000000-1bb77820d7f610ff89a72017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - (-)-Borneol EI-B (Non-derivatized)splash10-01ot-9700000000-30278d35f81e3cec5d612017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - (-)-Borneol CI-B (Non-derivatized)splash10-0002-0900000000-65191fef89b7904d20022017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - (-)-Borneol EI-B (Non-derivatized)splash10-0002-9500000000-d56079f73c4487b5c71c2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - (-)-Borneol EI-B (Non-derivatized)splash10-0002-9100000000-17ec59e424e6bec05bff2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - (-)-Borneol EI-B (Non-derivatized)splash10-0002-9100000000-1bb77820d7f610ff89a72018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - (-)-Borneol EI-B (Non-derivatized)splash10-01ot-9700000000-30278d35f81e3cec5d612018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - (-)-Borneol CI-B (Non-derivatized)splash10-0002-0900000000-65191fef89b7904d20022018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - (-)-Borneol EI-B (Non-derivatized)splash10-0002-9500000000-d56079f73c4487b5c71c2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - (-)-Borneol EI-B (Non-derivatized)splash10-0002-9100000000-17ec59e424e6bec05bff2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - (-)-Borneol EI-B (Non-derivatized)splash10-0002-9100000000-1bb77820d7f610ff89a72018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - (-)-Borneol EI-B (Non-derivatized)splash10-01ot-9700000000-30278d35f81e3cec5d612018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - (-)-Borneol CI-B (Non-derivatized)splash10-0002-0900000000-65191fef89b7904d20022018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - (-)-Borneol EI-B (Non-derivatized)splash10-0002-9500000000-d56079f73c4487b5c71c2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - (-)-Borneol EI-B (Non-derivatized)splash10-0002-9100000000-17ec59e424e6bec05bff2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - (-)-Borneol EI-B (Non-derivatized)splash10-0002-9100000000-1bb77820d7f610ff89a72018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - (-)-Borneol EI-B (Non-derivatized)splash10-01ot-9700000000-30278d35f81e3cec5d612018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - (-)-Borneol CI-B (Non-derivatized)splash10-0002-0900000000-65191fef89b7904d20022018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (-)-Borneol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0bt9-1900000000-561b837a8b44dbfaea562017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (-)-Borneol GC-MS (1 TMS) - 70eV, Positivesplash10-03k9-6930000000-42c843fe7b6dc6e988d92017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (-)-Borneol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (-)-Borneol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (-)-Borneol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Borneol 10V, Positive-QTOFsplash10-052r-0900000000-7eaa92cdc2cb1dd17c332016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Borneol 20V, Positive-QTOFsplash10-052r-0900000000-fb1222abb6cef74eb0832016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Borneol 40V, Positive-QTOFsplash10-00dr-2900000000-622438b8bd224a755c472016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Borneol 10V, Negative-QTOFsplash10-0udi-0900000000-b64fc5b28acf2b8ce6ee2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Borneol 20V, Negative-QTOFsplash10-0udi-0900000000-404830ee9ef93bfec2b82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Borneol 40V, Negative-QTOFsplash10-0fki-2900000000-5d8542e9c4643c74fa542016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Borneol 10V, Positive-QTOFsplash10-08fr-4900000000-c5fb0f5b567a4f9fada92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Borneol 20V, Positive-QTOFsplash10-090r-9400000000-3329d0b3e6f71527a4bc2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Borneol 40V, Positive-QTOFsplash10-0006-9000000000-1ab95ec8cd37ae806b102021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Borneol 10V, Negative-QTOFsplash10-0udi-0900000000-d2363ae8d4dbdcccda802021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Borneol 20V, Negative-QTOFsplash10-0udi-0900000000-d2363ae8d4dbdcccda802021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Borneol 40V, Negative-QTOFsplash10-0udi-0900000000-4f86d6496a0b85050d5c2021-09-22Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen Locations
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB014588
KNApSAcK IDC00011024
Chemspider ID1013314
KEGG Compound IDC01411
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound1201518
PDB IDNot Available
ChEBI ID15394
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1011571
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Garcia GA, Soldi-Lose H, Nahon L, Powis I: Photoelectron circular dichroism spectroscopy in an orbitally congested system: the terpene endoborneol. J Phys Chem A. 2010 Jan 21;114(2):847-53. doi: 10.1021/jp909344r. [PubMed:20038111 ]
  2. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  3. 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 ]
  4. 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 ]
  5. 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 ]
  6. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  7. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.