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Showing metabocard for Thujyl alcohol (HMDB0032530)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:50:18 UTC
Update Date2022-03-07 02:53:22 UTC
HMDB IDHMDB0032530
Secondary Accession Numbers
  • HMDB32530
Metabolite Identification
Common NameThujyl alcohol
DescriptionThujyl alcohol, also known as 3-thujanol or isothujol, 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 Thujyl alcohol.
Structure
Data?1601247985
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032530 (Thujyl alcohol)


  Mrv1652309272006262D          

 11 12  0  0  1  0            999 V2000
    1.9057   -0.0990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0003    0.3135    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0003   -0.5115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7153   -0.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2157   -0.7664    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2157    0.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308   -0.0990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0003    1.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9608   -1.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7148    1.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2858    1.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  2  4  1  6  0  0  0
  3  4  1  6  0  0  0
  5  9  1  6  0  0  0
  7  1  1  1  0  0  0
M  END
Download

3D MOL for HMDB0032530 (Thujyl alcohol)

HMDB0032530
     RDKit          3D
Thujyl alcohol
 29 30  0  0  0  0  0  0  0  0999 V2000
   -2.6802   -0.8923   -0.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8038   -0.1104    0.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4569    1.2399    0.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4459   -0.0323   -0.0993 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2012   -1.3535   -0.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6108   -0.9992   -0.7702 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4969   -2.0535   -0.6428 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9455    0.1024    0.2144 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9829    0.9811   -0.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6245    0.8361    0.4127 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0765    1.1753   -0.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7499   -0.7341   -0.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3682   -1.9503   -0.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3870   -0.5430   -1.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8272   -0.6490    1.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3470    1.0958    1.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8763    1.5413   -0.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7970    2.0044    1.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3647   -1.8564   -1.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2688   -1.9900    0.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6510   -0.5875   -1.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0822   -2.9372   -0.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3473   -0.2942    1.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4104    1.6941    0.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6060    1.4879   -1.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8250    0.3131   -0.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4977    1.4535    1.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3835    1.0097   -1.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7531    2.0483   -0.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  2  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10  4  1  0
 11  4  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  3 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  6
  7 22  1  0
  8 23  1  1
  9 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  1
 11 28  1  0
 11 29  1  0
M  END
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3D SDF for HMDB0032530 (Thujyl alcohol)


  Mrv1652309272006262D          

 11 12  0  0  1  0            999 V2000
    1.9057   -0.0990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0003    0.3135    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0003   -0.5115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7153   -0.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2157   -0.7664    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2157    0.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308   -0.0990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0003    1.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9608   -1.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7148    1.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2858    1.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  2  4  1  6  0  0  0
  3  4  1  6  0  0  0
  5  9  1  6  0  0  0
  7  1  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0032530

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)[C@@]12C[C@@H]1[C@H](C)[C@@H](O)C2

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-9,11H,4-5H2,1-3H3/t7-,8+,9-,10-/m0/s1

> <INCHI_KEY>
DZVXRFMREAADPP-JXUBOQSCSA-N

> <FORMULA>
C10H18O

> <MOLECULAR_WEIGHT>
154.253

> <EXACT_MASS>
154.1357652

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
18.7223639330303

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3S,4S,5R)-4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-ol

> <ALOGPS_LOGP>
1.59

> <JCHEM_LOGP>
1.8984761306666673

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.664659848662172

> <JCHEM_PKA_STRONGEST_BASIC>
-1.195877782195165

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
45.4648

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3S,4S,5R)-1-isopropyl-4-methylbicyclo[3.1.0]hexan-3-ol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032530 (Thujyl alcohol)

HMDB0032530
     RDKit          3D
Thujyl alcohol
 29 30  0  0  0  0  0  0  0  0999 V2000
   -2.6802   -0.8923   -0.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8038   -0.1104    0.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4569    1.2399    0.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4459   -0.0323   -0.0993 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2012   -1.3535   -0.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6108   -0.9992   -0.7702 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4969   -2.0535   -0.6428 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9455    0.1024    0.2144 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9829    0.9811   -0.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6245    0.8361    0.4127 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0765    1.1753   -0.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7499   -0.7341   -0.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3682   -1.9503   -0.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3870   -0.5430   -1.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8272   -0.6490    1.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3470    1.0958    1.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8763    1.5413   -0.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7970    2.0044    1.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3647   -1.8564   -1.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2688   -1.9900    0.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6510   -0.5875   -1.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0822   -2.9372   -0.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3473   -0.2942    1.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4104    1.6941    0.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6060    1.4879   -1.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8250    0.3131   -0.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4977    1.4535    1.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3835    1.0097   -1.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7531    2.0483   -0.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  2  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10  4  1  0
 11  4  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  3 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  6
  7 22  1  0
  8 23  1  1
  9 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  1
 11 28  1  0
 11 29  1  0
M  END
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PDB for HMDB0032530 (Thujyl alcohol)

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  O   UNK     0       3.557  -0.185   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       7.467   0.585   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.467  -0.955   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.802  -0.185   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.003  -1.431   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.003   1.061   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.097  -0.185   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.467   2.125   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.527  -2.895   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.801   2.895   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.133   2.895   0.000  0.00  0.00           C+0
CONECT    1    7                                                            
CONECT    2    3    6    8    4                                             
CONECT    3    2    5    4                                                  
CONECT    4    2    3                                                       
CONECT    5    3    7    9                                                  
CONECT    6    2    7                                                       
CONECT    7    5    6    1                                                  
CONECT    8    2   10   11                                                  
CONECT    9    5                                                            
CONECT   10    8                                                            
CONECT   11    8                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END
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3D PDB for HMDB0032530 (Thujyl alcohol)

COMPND    HMDB0032530
HETATM    1  C1  UNL     1      -2.680  -0.892  -0.444  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.804  -0.110   0.538  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.457   1.240   0.707  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.446  -0.032  -0.099  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.201  -1.354  -0.374  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.611  -0.999  -0.770  1.00  0.00           C  
HETATM    7  O1  UNL     1       2.497  -2.054  -0.643  1.00  0.00           O  
HETATM    8  C7  UNL     1       1.946   0.102   0.214  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.983   0.981  -0.426  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.625   0.836   0.413  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.077   1.175  -0.862  1.00  0.00           C  
HETATM   12  H1  UNL     1      -3.750  -0.734  -0.263  1.00  0.00           H  
HETATM   13  H2  UNL     1      -2.368  -1.950  -0.346  1.00  0.00           H  
HETATM   14  H3  UNL     1      -2.387  -0.543  -1.456  1.00  0.00           H  
HETATM   15  H4  UNL     1      -1.827  -0.649   1.491  1.00  0.00           H  
HETATM   16  H5  UNL     1      -3.347   1.096   1.354  1.00  0.00           H  
HETATM   17  H6  UNL     1      -2.876   1.541  -0.295  1.00  0.00           H  
HETATM   18  H7  UNL     1      -1.797   2.004   1.118  1.00  0.00           H  
HETATM   19  H8  UNL     1      -0.365  -1.856  -1.177  1.00  0.00           H  
HETATM   20  H9  UNL     1       0.269  -1.990   0.534  1.00  0.00           H  
HETATM   21  H10 UNL     1       1.651  -0.587  -1.780  1.00  0.00           H  
HETATM   22  H11 UNL     1       2.082  -2.937  -0.792  1.00  0.00           H  
HETATM   23  H12 UNL     1       2.347  -0.294   1.163  1.00  0.00           H  
HETATM   24  H13 UNL     1       3.410   1.694   0.298  1.00  0.00           H  
HETATM   25  H14 UNL     1       2.606   1.488  -1.329  1.00  0.00           H  
HETATM   26  H15 UNL     1       3.825   0.313  -0.732  1.00  0.00           H  
HETATM   27  H16 UNL     1       0.498   1.453   1.312  1.00  0.00           H  
HETATM   28  H17 UNL     1       0.384   1.010  -1.842  1.00  0.00           H  
HETATM   29  H18 UNL     1      -0.753   2.048  -0.792  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    4   15
CONECT    3   16   17   18
CONECT    4    5   10   11
CONECT    5    6   19   20
CONECT    6    7    8   21
CONECT    7   22
CONECT    8    9   10   23
CONECT    9   24   25   26
CONECT   10   11   27
CONECT   11   28   29
END
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SMILES for HMDB0032530 (Thujyl alcohol)

CC(C)[C@@]12C[C@@H]1[C@H](C)[C@@H](O)C2
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INCHI for HMDB0032530 (Thujyl alcohol)

InChI=1S/C10H18O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-9,11H,4-5H2,1-3H3/t7-,8+,9-,10-/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(+)-3-ThujanolHMDB
(+)-IsothujolHMDB
3-ThujanolHMDB
4-Methyl-1-(1-methylethyl)bicyclo[3.1.0]hexan-3-olHMDB
IsothujolHMDB
3-ThujolMeSH
3-Thujol, (1R-(alpha,3alpha,4alpha5alpha))-isomerMeSH
Chemical FormulaC10H18O
Average Molecular Weight154.253
Monoisotopic Molecular Weight154.1357652
IUPAC Name(1S,3S,4S,5R)-4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-ol
Traditional Name(1S,3S,4S,5R)-1-isopropyl-4-methylbicyclo[3.1.0]hexan-3-ol
CAS Registry Number7712-79-0
SMILES
CC(C)[C@@]12C[C@@H]1[C@H](C)[C@@H](O)C2
InChI Identifier
InChI=1S/C10H18O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-9,11H,4-5H2,1-3H3/t7-,8+,9-,10-/m0/s1
InChI KeyDZVXRFMREAADPP-JXUBOQSCSA-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
  • Thujane monoterpenoid
  • Cyclic alcohol
  • Secondary alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.86 g/LALOGPS
logP1.59ALOGPS
logP1.9ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)18.66ChemAxon
pKa (Strongest Basic)-1.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity45.46 m³·mol⁻¹ChemAxon
Polarizability18.72 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
DeepCCS[M-2H]-177.42530932474
DeepCCS[M+Na]+152.34230932474
AllCCS[M+H]+134.232859911
AllCCS[M+H-H2O]+129.932859911
AllCCS[M+NH4]+138.232859911
AllCCS[M+Na]+139.332859911
AllCCS[M-H]-139.232859911
AllCCS[M+Na-2H]-140.432859911
AllCCS[M+HCOO]-141.932859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
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. Predicted by Afia on May 17, 2022.3.68 minutes32390414
Predicted by Siyang on May 30, 202212.5639 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.78 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid26.8 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1916.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid382.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid147.0 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid200.8 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid236.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid514.8 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid599.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)72.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid914.0 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid385.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1244.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid300.0 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid352.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate317.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA384.1 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water37.3 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Thujyl alcoholCC(C)[C@@]12C[C@@H]1[C@H](C)[C@@H](O)C21655.2Standard polar33892256
Thujyl alcoholCC(C)[C@@]12C[C@@H]1[C@H](C)[C@@H](O)C21119.1Standard non polar33892256
Thujyl alcoholCC(C)[C@@]12C[C@@H]1[C@H](C)[C@@H](O)C21145.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Thujyl alcohol,1TMS,isomer #1CC(C)[C@]12C[C@H](O[Si](C)(C)C)[C@@H](C)[C@H]1C21210.9Semi standard non polar33892256
Thujyl alcohol,1TBDMS,isomer #1CC(C)[C@]12C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H]1C21449.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Thujyl alcohol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Thujyl alcohol 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 - Thujyl alcohol 10V, Positive-QTOFsplash10-0002-9700000000-6c90aa8b6580d074ce7a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thujyl alcohol 20V, Positive-QTOFsplash10-053v-9300000000-c6991d0ae42dc634eb662021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thujyl alcohol 40V, Positive-QTOFsplash10-0006-9400000000-f36e9a982a0f1cc052212021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thujyl alcohol 10V, Negative-QTOFsplash10-0udi-0900000000-d2363ae8d4dbdcccda802021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thujyl alcohol 20V, Negative-QTOFsplash10-0udi-0900000000-d2363ae8d4dbdcccda802021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thujyl alcohol 40V, Negative-QTOFsplash10-0udi-0900000000-0a4f25aff8dca91de6112021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID10216204
KEGG Compound IDC20261
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12304603
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. (). EAFUS: Everything Added to Food in the United States.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.