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Showing metabocard for (1R,4S,5R)-4-Thujanol (HMDB0036112)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:10:43 UTC
Update Date2022-03-07 02:54:47 UTC
HMDB IDHMDB0036112
Secondary Accession Numbers
  • HMDB36112
Metabolite Identification
Common Name(1R,4S,5R)-4-Thujanol
Description(1R,4S,5R)-4-Thujanol 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 significant number of articles have been published on (1R,4S,5R)-4-Thujanol.
Structure
Data?1563862822
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0036112 ((1R,4S,5R)-4-Thujanol)


  Mrv0541 02241211242D          

 11 12  0  0  0  0            999 V2000
    3.2899    2.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5755    2.7009    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8610    2.2884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5755    1.0510    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2900    1.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8610    1.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5755    0.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8611   -0.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2900   -0.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1630    3.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9880    3.4154    0.0000 O   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
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  1  0  0  0
  4  6  1  1  0  0  0
  4  7  1  1  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  6  0  0  0
  2 11  1  1  0  0  0
M  END
Download

3D MOL for HMDB0036112 ((1R,4S,5R)-4-Thujanol)

HMDB0036112
     RDKit          3D
(1R,4S,5R)-4-Thujanol
 29 30  0  0  0  0  0  0  0  0999 V2000
   -0.9045    1.1815    1.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0996   -0.1678    0.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5198   -0.2213    0.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0542   -0.4036   -0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0026    0.5868   -1.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4466    0.5167   -1.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2885    0.1056   -0.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3843   -0.7050   -1.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8178    1.3190    0.1617 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3418   -0.7066    0.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4808   -1.8033   -0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9270    1.0256    2.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0566    1.6093    1.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7050    1.8640    1.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9606   -0.9878    1.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2517   -0.2489    1.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6896    0.6629   -0.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6226   -1.1158   -0.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6564    0.2217   -2.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1558    1.5767   -0.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7444    1.5254   -2.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4985   -0.2939   -2.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987   -1.0855   -0.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0180   -1.5411   -1.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0766   -0.1101   -1.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7483    1.1598    1.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9690   -0.7155    1.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0982   -2.5304    0.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7276   -2.1157   -1.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
  4 10  1  0
  4 11  1  0
  4  5  1  0
  4  2  1  0
 10 11  1  0
 10  7  1  0
  7  6  1  0
  5  6  1  0
  2  1  1  0
  2  3  1  0
  8  7  1  0
  7  9  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
  5 19  1  0
  5 20  1  0
  2 15  1  0
  6 21  1  0
  6 22  1  0
  9 26  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 16  1  0
  3 17  1  0
  3 18  1  0
M  END
Download

3D SDF for HMDB0036112 ((1R,4S,5R)-4-Thujanol)


  Mrv0541 02241211242D          

 11 12  0  0  0  0            999 V2000
    3.2899    2.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5755    2.7009    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8610    2.2884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5755    1.0510    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2900    1.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8610    1.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5755    0.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8611   -0.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2900   -0.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1630    3.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9880    3.4154    0.0000 O   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
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  1  0  0  0
  4  6  1  1  0  0  0
  4  7  1  1  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  6  0  0  0
  2 11  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0036112

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)[C@@]12C[C@H]1[C@@](C)(O)CC2

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O/c1-7(2)10-5-4-9(3,11)8(10)6-10/h7-8,11H,4-6H2,1-3H3/t8-,9-,10?/m0/s1

> <INCHI_KEY>
KXSDPILWMGFJMM-XMCUXHSSSA-N

> <FORMULA>
C10H18O

> <MOLECULAR_WEIGHT>
154.2493

> <EXACT_MASS>
154.135765198

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
25.812212307359907

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.12

> <JCHEM_LOGP>
1.8920337026666663

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.131154204711283

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9918331508592838

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
45.554399999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,5R)-5-isopropyl-2-methylbicyclo[3.1.0]hexan-2-ol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0036112 ((1R,4S,5R)-4-Thujanol)

HMDB0036112
     RDKit          3D
(1R,4S,5R)-4-Thujanol
 29 30  0  0  0  0  0  0  0  0999 V2000
   -0.9045    1.1815    1.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0996   -0.1678    0.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5198   -0.2213    0.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0542   -0.4036   -0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0026    0.5868   -1.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4466    0.5167   -1.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2885    0.1056   -0.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3843   -0.7050   -1.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8178    1.3190    0.1617 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3418   -0.7066    0.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4808   -1.8033   -0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9270    1.0256    2.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0566    1.6093    1.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7050    1.8640    1.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9606   -0.9878    1.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2517   -0.2489    1.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6896    0.6629   -0.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6226   -1.1158   -0.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6564    0.2217   -2.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1558    1.5767   -0.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7444    1.5254   -2.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4985   -0.2939   -2.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987   -1.0855   -0.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0180   -1.5411   -1.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0766   -0.1101   -1.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7483    1.1598    1.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9690   -0.7155    1.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0982   -2.5304    0.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7276   -2.1157   -1.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
  4 10  1  0
  4 11  1  0
  4  5  1  0
  4  2  1  0
 10 11  1  0
 10  7  1  0
  7  6  1  0
  5  6  1  0
  2  1  1  0
  2  3  1  0
  8  7  1  0
  7  9  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
  5 19  1  0
  5 20  1  0
  2 15  1  0
  6 21  1  0
  6 22  1  0
  9 26  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 16  1  0
  3 17  1  0
  3 18  1  0
M  END
Download

PDB for HMDB0036112 ((1R,4S,5R)-4-Thujanol)

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       6.141   4.272   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.808   5.042   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.474   4.272   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.808   1.962   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.141   2.732   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.474   2.732   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.808   0.422   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.474  -0.348   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.141  -0.348   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.038   6.375   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.578   6.375   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    3   10   11                                             
CONECT    3    2    4    6                                                  
CONECT    4    5    3    6    7                                             
CONECT    5    4    1                                                       
CONECT    6    3    4                                                       
CONECT    7    4    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    2                                                            
CONECT   11    2                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END
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3D PDB for HMDB0036112 ((1R,4S,5R)-4-Thujanol)

COMPND    HMDB0036112
HETATM    1  C1  UNL     1      -0.904   1.181   1.568  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.100  -0.168   0.850  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.520  -0.221   0.254  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.054  -0.404  -0.183  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.003   0.587  -1.310  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.447   0.517  -1.827  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.288   0.106  -0.599  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.384  -0.705  -1.002  1.00  0.00           C  
HETATM    9  O1  UNL     1       2.818   1.319   0.162  1.00  0.00           O  
HETATM   10  C9  UNL     1       1.342  -0.707   0.252  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.481  -1.803  -0.324  1.00  0.00           C  
HETATM   12  H1  UNL     1      -0.927   1.026   2.647  1.00  0.00           H  
HETATM   13  H2  UNL     1       0.057   1.609   1.283  1.00  0.00           H  
HETATM   14  H3  UNL     1      -1.705   1.864   1.283  1.00  0.00           H  
HETATM   15  H4  UNL     1      -0.961  -0.988   1.554  1.00  0.00           H  
HETATM   16  H5  UNL     1      -3.252  -0.249   1.062  1.00  0.00           H  
HETATM   17  H6  UNL     1      -2.690   0.663  -0.360  1.00  0.00           H  
HETATM   18  H7  UNL     1      -2.623  -1.116  -0.360  1.00  0.00           H  
HETATM   19  H8  UNL     1      -0.656   0.222  -2.098  1.00  0.00           H  
HETATM   20  H9  UNL     1      -0.156   1.577  -0.883  1.00  0.00           H  
HETATM   21  H10 UNL     1       1.744   1.525  -2.113  1.00  0.00           H  
HETATM   22  H11 UNL     1       1.498  -0.294  -2.554  1.00  0.00           H  
HETATM   23  H12 UNL     1       3.899  -1.085  -0.120  1.00  0.00           H  
HETATM   24  H13 UNL     1       3.018  -1.541  -1.598  1.00  0.00           H  
HETATM   25  H14 UNL     1       4.077  -0.110  -1.598  1.00  0.00           H  
HETATM   26  H15 UNL     1       2.748   1.160   1.106  1.00  0.00           H  
HETATM   27  H16 UNL     1       1.969  -0.716   1.143  1.00  0.00           H  
HETATM   28  H17 UNL     1       0.098  -2.530   0.392  1.00  0.00           H  
HETATM   29  H18 UNL     1       0.728  -2.116  -1.339  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   21   22
CONECT    7    8    9   10
CONECT    8   23   24   25
CONECT    9   26
CONECT   10   11   27
CONECT   11   28   29
END
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SMILES for HMDB0036112 ((1R,4S,5R)-4-Thujanol)

CC(C)[C@@]12C[C@H]1[C@@](C)(O)CC2
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INCHI for HMDB0036112 ((1R,4S,5R)-4-Thujanol)

InChI=1S/C10H18O/c1-7(2)10-5-4-9(3,11)8(10)6-10/h7-8,11H,4-6H2,1-3H3/t8-,9-,10?/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(1R,4S,5R)-FormHMDB
Sabinene hydrateHMDB
Chemical FormulaC10H18O
Average Molecular Weight154.2493
Monoisotopic Molecular Weight154.135765198
IUPAC Name(1R,2S,5R)-2-methyl-5-(propan-2-yl)bicyclo[3.1.0]hexan-2-ol
Traditional Name(1R,2S,5R)-5-isopropyl-2-methylbicyclo[3.1.0]hexan-2-ol
CAS Registry NumberNot Available
SMILES
CC(C)[C@@]12C[C@H]1[C@@](C)(O)CC2
InChI Identifier
InChI=1S/C10H18O/c1-7(2)10-5-4-9(3,11)8(10)6-10/h7-8,11H,4-6H2,1-3H3/t8-,9-,10?/m0/s1
InChI KeyKXSDPILWMGFJMM-XMCUXHSSSA-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
  • Tertiary alcohol
  • Cyclic alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point61 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.81 g/LALOGPS
logP2.12ALOGPS
logP1.89ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)19.13ChemAxon
pKa (Strongest Basic)-0.99ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity45.55 m³·mol⁻¹ChemAxon
Polarizability25.81 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]+135.3831661259
DarkChem[M-H]-132.34831661259
DeepCCS[M-2H]-172.03830932474
DeepCCS[M+Na]+147.11230932474
AllCCS[M+H]+133.432859911
AllCCS[M+H-H2O]+129.132859911
AllCCS[M+NH4]+137.432859911
AllCCS[M+Na]+138.532859911
AllCCS[M-H]-139.132859911
AllCCS[M+Na-2H]-140.432859911
AllCCS[M+HCOO]-141.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(1R,4S,5R)-4-ThujanolCC(C)[C@@]12C[C@H]1[C@@](C)(O)CC21469.7Standard polar33892256
(1R,4S,5R)-4-ThujanolCC(C)[C@@]12C[C@H]1[C@@](C)(O)CC21112.8Standard non polar33892256
(1R,4S,5R)-4-ThujanolCC(C)[C@@]12C[C@H]1[C@@](C)(O)CC21059.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(1R,4S,5R)-4-Thujanol,1TMS,isomer #1CC(C)[C@]12CC[C@](C)(O[Si](C)(C)C)[C@@H]1C21183.8Semi standard non polar33892256
(1R,4S,5R)-4-Thujanol,1TBDMS,isomer #1CC(C)[C@]12CC[C@](C)(O[Si](C)(C)C(C)(C)C)[C@@H]1C21421.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (1R,4S,5R)-4-Thujanol GC-MS (Non-derivatized) - 70eV, Positivesplash10-06s6-9600000000-db0b10b322c811377f1b2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (1R,4S,5R)-4-Thujanol GC-MS (1 TMS) - 70eV, Positivesplash10-06zl-9520000000-827d968824b1fc4bce662017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (1R,4S,5R)-4-Thujanol 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 - (1R,4S,5R)-4-Thujanol 10V, Positive-QTOFsplash10-052r-0900000000-bb4d810a903b491686452016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1R,4S,5R)-4-Thujanol 20V, Positive-QTOFsplash10-052r-3900000000-86e0dbc0c378d01fe9ab2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1R,4S,5R)-4-Thujanol 40V, Positive-QTOFsplash10-05gr-9600000000-5d9c2e6a3159571473922016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1R,4S,5R)-4-Thujanol 10V, Negative-QTOFsplash10-0udi-0900000000-e9344613e0d30c201ac72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1R,4S,5R)-4-Thujanol 20V, Negative-QTOFsplash10-0udi-0900000000-f35baa9b2bece161cc902016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1R,4S,5R)-4-Thujanol 40V, Negative-QTOFsplash10-0k9i-4900000000-18c55cbbe6856fe136522016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1R,4S,5R)-4-Thujanol 10V, Positive-QTOFsplash10-052e-8900000000-0f282cd4bfdb147f67512021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1R,4S,5R)-4-Thujanol 20V, Positive-QTOFsplash10-0006-9300000000-35cb41d240c8e510afd72021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1R,4S,5R)-4-Thujanol 40V, Positive-QTOFsplash10-0006-9000000000-85ade551b4aacc4fd8e02021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1R,4S,5R)-4-Thujanol 10V, Negative-QTOFsplash10-0udi-0900000000-d2363ae8d4dbdcccda802021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1R,4S,5R)-4-Thujanol 20V, Negative-QTOFsplash10-0udi-0900000000-d2363ae8d4dbdcccda802021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1R,4S,5R)-4-Thujanol 40V, Negative-QTOFsplash10-0udi-0900000000-f0b940d91fca8f32df512021-09-25Wishart 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 IDFDB014959
KNApSAcK IDNot Available
Chemspider ID35014098
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12315154
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.