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Showing metabocard for beta-Terpineol (HMDB0036996)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:14:21 UTC
Update Date2023-02-21 17:25:31 UTC
HMDB IDHMDB0036996
Secondary Accession Numbers
  • HMDB36996
Metabolite Identification
Common Namebeta-Terpineol
Descriptionbeta-Terpineol is found in cardamom. beta-Terpineol is a flavouring ingredient.Terpineol is a naturally occurring monoterpene alcohol that has been isolated from a variety of sources such as cajuput oil, pine oil, and petitgrain oil. There are three isomers, alpha-, beta-, and gamma-terpineol, the last two differing only by the location of the double bond. Terpineol is usually a mixture of these isomers with alpha-terpineol as the major constituent. (Wikipedia).
Structure
Data?1677000331
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0036996 (beta-Terpineol)


  Mrv1652309272007402D          

 11 11  0  0  0  0            999 V2000
10001.128310000.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.843010000.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.128310001.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.1769 9999.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.7186 9998.5909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.701310000.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.986810000.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9868 9999.3687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.7013 9998.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.4158 9999.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.415810000.1938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8  5  1  1  0  0  0
  8  4  1  6  0  0  0
 11  1  1  6  0  0  0
M  END
Download

3D MOL for HMDB0036996 (beta-Terpineol)

HMDB0037214
     RDKit          3D
cis-beta-Terpineol
 29 29  0  0  0  0  0  0  0  0999 V2000
    2.9450   -0.6107    1.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2974    0.1920    0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781    1.1274   -0.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8311    0.1477    0.1819 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2762   -0.0964   -1.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1354    0.4388   -1.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8445    0.0807    0.0369 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3180   -0.2450   -0.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8562    1.1858    0.9146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2552   -1.0952    0.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2049   -0.8719    1.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0471   -0.5700    1.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5105   -1.3311    1.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3233    0.6738   -1.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5139    2.0860   -0.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0391    1.4279   -0.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4372    1.1667    0.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8865    0.4738   -1.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2943   -1.1724   -1.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6722    0.1370   -2.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0333    1.5609   -1.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7234   -0.6316    0.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4248   -1.0479   -0.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8892    0.6680   -0.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3973    1.9242    0.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3393   -2.0106    0.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7975   -1.2238    1.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3009   -0.5253    2.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7008   -1.8588    1.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  1
  7 10  1  0
 10 11  1  0
 11  4  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  1
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  8 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
M  END
Download

3D SDF for HMDB0036996 (beta-Terpineol)


  Mrv1652309272007402D          

 11 11  0  0  0  0            999 V2000
10001.128310000.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.843010000.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.128310001.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.1769 9999.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.7186 9998.5909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.701310000.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.986810000.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9868 9999.3687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.7013 9998.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.4158 9999.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.415810000.1938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8  5  1  1  0  0  0
  8  4  1  6  0  0  0
 11  1  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0036996

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O/c1-8(2)9-4-6-10(3,11)7-5-9/h9,11H,1,4-7H2,2-3H3/t9-,10-

> <INCHI_KEY>
RUJPNZNXGCHGID-MGCOHNPYSA-N

> <FORMULA>
C10H18O

> <MOLECULAR_WEIGHT>
154.2493

> <EXACT_MASS>
154.135765198

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
18.798103455052733

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1r,4r)-1-methyl-4-(prop-1-en-2-yl)cyclohexan-1-ol

> <ALOGPS_LOGP>
2.73

> <JCHEM_LOGP>
2.2322311779999997

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.002116372471004

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0482742986811822

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
47.389399999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1r,4r)-1-methyl-4-(prop-1-en-2-yl)cyclohexan-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0036996 (beta-Terpineol)

HMDB0037214
     RDKit          3D
cis-beta-Terpineol
 29 29  0  0  0  0  0  0  0  0999 V2000
    2.9450   -0.6107    1.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2974    0.1920    0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781    1.1274   -0.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8311    0.1477    0.1819 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2762   -0.0964   -1.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1354    0.4388   -1.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8445    0.0807    0.0369 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3180   -0.2450   -0.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8562    1.1858    0.9146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2552   -1.0952    0.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2049   -0.8719    1.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0471   -0.5700    1.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5105   -1.3311    1.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3233    0.6738   -1.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5139    2.0860   -0.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0391    1.4279   -0.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4372    1.1667    0.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8865    0.4738   -1.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2943   -1.1724   -1.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6722    0.1370   -2.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0333    1.5609   -1.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7234   -0.6316    0.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4248   -1.0479   -0.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8892    0.6680   -0.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3973    1.9242    0.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3393   -2.0106    0.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7975   -1.2238    1.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3009   -0.5253    2.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7008   -1.8588    1.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  1
  7 10  1  0
 10 11  1  0
 11  4  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  1
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  8 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
M  END
Download

PDB for HMDB0036996 (beta-Terpineol)

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  C   UNK     0    8668.7738667.796   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8670.1078667.027   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8668.7738669.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8663.2648665.757   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0    8664.2758664.036   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0    8666.1098667.798   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8664.7758667.028   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8664.7758665.488   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8666.1098664.718   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8667.4438665.488   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8667.4438667.028   0.000  0.00  0.00           C+0
CONECT    1    2    3   11                                                  
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    8                                                            
CONECT    5    8                                                            
CONECT    6    7   11                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9    5    4                                             
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11    6   10    1                                                  
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
Download

3D PDB for HMDB0036996 (beta-Terpineol)

COMPND    HMDB0036996
HETATM    1  C1  UNL     1       2.786  -1.381   0.452  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.275  -0.203   0.226  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.159   0.992   0.397  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.886  -0.017  -0.184  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.105  -1.278  -0.378  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.151  -0.890  -1.174  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.941   0.165  -0.495  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.790  -0.428   0.588  1.00  0.00           C  
HETATM    9  O1  UNL     1      -2.827   0.709  -1.453  1.00  0.00           O  
HETATM   10  C9  UNL     1      -1.123   1.317   0.024  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.083   0.828   0.797  1.00  0.00           C  
HETATM   12  H1  UNL     1       3.831  -1.528   0.760  1.00  0.00           H  
HETATM   13  H2  UNL     1       2.207  -2.274   0.349  1.00  0.00           H  
HETATM   14  H3  UNL     1       2.746   1.622   1.203  1.00  0.00           H  
HETATM   15  H4  UNL     1       4.215   0.709   0.554  1.00  0.00           H  
HETATM   16  H5  UNL     1       3.116   1.568  -0.556  1.00  0.00           H  
HETATM   17  H6  UNL     1       0.857   0.535  -1.157  1.00  0.00           H  
HETATM   18  H7  UNL     1       0.658  -2.053  -0.943  1.00  0.00           H  
HETATM   19  H8  UNL     1      -0.256  -1.641   0.599  1.00  0.00           H  
HETATM   20  H9  UNL     1      -0.775  -0.580  -2.179  1.00  0.00           H  
HETATM   21  H10 UNL     1      -1.795  -1.786  -1.297  1.00  0.00           H  
HETATM   22  H11 UNL     1      -3.387  -1.253   0.124  1.00  0.00           H  
HETATM   23  H12 UNL     1      -3.528   0.308   0.987  1.00  0.00           H  
HETATM   24  H13 UNL     1      -2.211  -0.839   1.422  1.00  0.00           H  
HETATM   25  H14 UNL     1      -2.951   1.683  -1.310  1.00  0.00           H  
HETATM   26  H15 UNL     1      -1.780   1.933   0.659  1.00  0.00           H  
HETATM   27  H16 UNL     1      -0.777   1.927  -0.822  1.00  0.00           H  
HETATM   28  H17 UNL     1      -0.293   0.182   1.629  1.00  0.00           H  
HETATM   29  H18 UNL     1       0.660   1.671   1.177  1.00  0.00           H  
CONECT    1    2    2   12   13
CONECT    2    3    4
CONECT    3   14   15   16
CONECT    4    5   11   17
CONECT    5    6   18   19
CONECT    6    7   20   21
CONECT    7    8    9   10
CONECT    8   22   23   24
CONECT    9   25
CONECT   10   11   26   27
CONECT   11   28   29
END
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SMILES for HMDB0036996 (beta-Terpineol)

CC(=C)[C@H]1CC[C@](C)(O)CC1
Download

INCHI for HMDB0036996 (beta-Terpineol)

InChI=1S/C10H18O/c1-8(2)9-4-6-10(3,11)7-5-9/h9,11H,1,4-7H2,2-3H3/t9-,10-
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View in JSmolView Stereo Labels
Synonyms
ValueSource
b-TerpineolGenerator
Β-terpineolGenerator
(Z)-beta-TerpineolHMDB
cis-beta-TterpineolHMDB
cis-P-Menth-8-en-1-olHMDB
cis-b-TerpineolGenerator
cis-β-TerpineolGenerator
(Z)-β-TerpineolPhytoBank
cis-beta-TerpineolPhytoBank
trans-1-Methyl-4-(1-methylethenyl)cyclohexanolPhytoBank
1-Methyl-4-(1-methylethenyl)cyclohexanolPhytoBank
4-(1-Methylethenyl)-1-methyl-cyclohexanolPhytoBank
beta-TerpineolPhytoBank
p-Menth-8-en-1-olPhytoBank
Chemical FormulaC10H18O
Average Molecular Weight154.2493
Monoisotopic Molecular Weight154.135765198
IUPAC Name(1r,4r)-1-methyl-4-(prop-1-en-2-yl)cyclohexan-1-ol
Traditional Name(1r,4r)-1-methyl-4-(prop-1-en-2-yl)cyclohexan-1-ol
CAS Registry Number7299-40-3
SMILES
CC(=C)[C@H]1CC[C@](C)(O)CC1
InChI Identifier
InChI=1S/C10H18O/c1-8(2)9-4-6-10(3,11)7-5-9/h9,11H,1,4-7H2,2-3H3/t9-,10-
InChI KeyRUJPNZNXGCHGID-MGCOHNPYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentMenthane monoterpenoids
Alternative Parents
Substituents
  • P-menthane monoterpenoid
  • Monocyclic monoterpenoid
  • Cyclohexanol
  • Tertiary alcohol
  • Cyclic alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point32.5 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility2.2 mg/mL at 15 °CNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.99 g/LALOGPS
logP2.73ALOGPS
logP2.23ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)19ChemAxon
pKa (Strongest Basic)-1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity47.39 m³·mol⁻¹ChemAxon
Polarizability18.8 ųChemAxon
Number of Rings1ChemAxon
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]+138.50731661259
DarkChem[M-H]-132.91531661259
DeepCCS[M+H]+136.02530932474
DeepCCS[M-H]-133.6330932474
DeepCCS[M-2H]-168.56130932474
DeepCCS[M+Na]+143.0230932474
AllCCS[M+H]+133.932859911
AllCCS[M+H-H2O]+129.532859911
AllCCS[M+NH4]+138.132859911
AllCCS[M+Na]+139.332859911
AllCCS[M-H]-138.232859911
AllCCS[M+Na-2H]-139.832859911
AllCCS[M+HCOO]-141.632859911

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, 2022.4.44 minutes32390414
Predicted by Siyang on May 30, 202214.5868 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.3 minutes32390414

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
beta-TerpineolCC(=C)[C@H]1CC[C@](C)(O)CC11575.9Standard polar33892256
beta-TerpineolCC(=C)[C@H]1CC[C@](C)(O)CC11145.2Standard non polar33892256
beta-TerpineolCC(=C)[C@H]1CC[C@](C)(O)CC11158.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
beta-Terpineol,1TMS,isomer #1C=C(C)[C@H]1CC[C@](C)(O[Si](C)(C)C)CC11288.2Semi standard non polar33892256
beta-Terpineol,1TMS,isomer #1C=C(C)[C@H]1CC[C@](C)(O[Si](C)(C)C)CC11288.2Semi standard non polar33892256
beta-Terpineol,1TBDMS,isomer #1C=C(C)[C@H]1CC[C@](C)(O[Si](C)(C)C(C)(C)C)CC11550.6Semi standard non polar33892256
beta-Terpineol,1TBDMS,isomer #1C=C(C)[C@H]1CC[C@](C)(O[Si](C)(C)C(C)(C)C)CC11550.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - beta-Terpineol GC-MS (Non-derivatized) - 70eV, Positivesplash10-001c-9300000000-cb9314ca71a7307b2c552017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - beta-Terpineol GC-MS (1 TMS) - 70eV, Positivesplash10-01z3-9320000000-478884b67a441baf90672017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - beta-Terpineol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - beta-Terpineol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - beta-Terpineol 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 - beta-Terpineol 10V, Positive-QTOFsplash10-052r-0900000000-8f61d15cae2b1971e7962016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Terpineol 20V, Positive-QTOFsplash10-052r-5900000000-63fbe763a78c74d445372016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Terpineol 40V, Positive-QTOFsplash10-0gb9-9200000000-9006b2c831fe571b547a2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Terpineol 10V, Negative-QTOFsplash10-0udi-0900000000-91c87400dabeb77f0a212016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Terpineol 20V, Negative-QTOFsplash10-0udi-0900000000-95e141cc29b1b6d974b82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Terpineol 40V, Negative-QTOFsplash10-000i-4900000000-6dffdc4ebd36173815b72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Terpineol 10V, Positive-QTOFsplash10-0002-9500000000-ce50651b2b6083810ed72021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Terpineol 20V, Positive-QTOFsplash10-001m-9000000000-40bbc7e16404054f6d4e2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Terpineol 40V, Positive-QTOFsplash10-017i-9000000000-db5badedfb2173d0077e2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Terpineol 10V, Negative-QTOFsplash10-0udi-0900000000-d2363ae8d4dbdcccda802021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Terpineol 20V, Negative-QTOFsplash10-0udi-0900000000-4d86d4f9d013d581f1892021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Terpineol 40V, Negative-QTOFsplash10-0lki-9400000000-503d64b6a0283515c4e32021-09-22Wishart 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 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 IDFDB016221
KNApSAcK IDC00029352
Chemspider ID10186979
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1559421
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.