Hmdb loader

Showing metabocard for (+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-ol (HMDB0032238)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:48:39 UTC
Update Date2023-02-21 17:21:46 UTC
HMDB IDHMDB0032238
Secondary Accession Numbers
  • HMDB32238
Metabolite Identification
Common Name(+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-ol
Description(+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-ol belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. Based on a literature review a small amount of articles have been published on (+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-ol.
Structure
Data?1677000106
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032238 ((+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-ol)


  Mrv0541 05061306252D          

 12 11  0  0  0  0            999 V2000
   -2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  6  2  0  0  0  0
 10  3  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  4  1  0  0  0  0
 11  8  1  0  0  0  0
 12 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0032238 ((+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-ol)

HMDB0032238
     RDKit          3D
(+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-ol
 32 31  0  0  0  0  0  0  0  0999 V2000
   -3.8008    1.0977   -0.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1560    0.0835    0.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9680   -1.0639    0.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8768    0.1826    0.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0637    1.3149    0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0985    0.9900   -0.7781 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1211    0.1321   -0.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8784   -1.2600    0.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3963    0.5587   -0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4029   -0.3046    0.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1995   -1.1141   -0.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3250    0.4836    1.3188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9014    2.0645   -0.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7793    0.7194   -1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1986    1.2740   -1.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7654   -1.3450   -0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4908   -0.7170    1.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3398   -1.9366    0.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4806   -0.5802    1.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7513    2.0535   -0.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6422    1.8761    0.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2510    0.4935   -1.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5386    1.9567   -1.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7180   -1.9308   -0.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0119   -1.6898   -0.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7341   -1.3307    1.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5972    1.5638   -0.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9921   -1.0216    1.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2021   -0.6644   -0.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7269   -1.1700   -1.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4129   -2.1506    0.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1338    1.4346    1.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  8 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
M  END
Download

3D SDF for HMDB0032238 ((+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-ol)


  Mrv0541 05061306252D          

 12 11  0  0  0  0            999 V2000
   -2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  6  2  0  0  0  0
 10  3  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  4  1  0  0  0  0
 11  8  1  0  0  0  0
 12 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032238

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(O)\C=C(/C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C11H20O/c1-9(2)6-5-7-10(3)8-11(4)12/h6,8,11-12H,5,7H2,1-4H3/b10-8+

> <INCHI_KEY>
NYPOJSCNHYUZRG-CSKARUKUSA-N

> <FORMULA>
C11H20O

> <MOLECULAR_WEIGHT>
168.2759

> <EXACT_MASS>
168.151415262

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
21.33919964103044

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3E)-4,8-dimethylnona-3,7-dien-2-ol

> <ALOGPS_LOGP>
3.22

> <JCHEM_LOGP>
2.9189583206666674

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.161677673364984

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8532821856701558

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
55.6009

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E)-4,8-dimethylnona-3,7-dien-2-ol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032238 ((+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-ol)

HMDB0032238
     RDKit          3D
(+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-ol
 32 31  0  0  0  0  0  0  0  0999 V2000
   -3.8008    1.0977   -0.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1560    0.0835    0.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9680   -1.0639    0.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8768    0.1826    0.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0637    1.3149    0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0985    0.9900   -0.7781 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1211    0.1321   -0.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8784   -1.2600    0.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3963    0.5587   -0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4029   -0.3046    0.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1995   -1.1141   -0.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3250    0.4836    1.3188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9014    2.0645   -0.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7793    0.7194   -1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1986    1.2740   -1.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7654   -1.3450   -0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4908   -0.7170    1.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3398   -1.9366    0.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4806   -0.5802    1.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7513    2.0535   -0.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6422    1.8761    0.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2510    0.4935   -1.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5386    1.9567   -1.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7180   -1.9308   -0.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0119   -1.6898   -0.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7341   -1.3307    1.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5972    1.5638   -0.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9921   -1.0216    1.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2021   -0.6644   -0.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7269   -1.1700   -1.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4129   -2.1506    0.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1338    1.4346    1.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  8 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
M  END
Download

PDB for HMDB0032238 ((+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-ol)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -5.390  -4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.390  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.620  -2.667   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.850   1.334   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2    9                                                            
CONECT    3   10                                                            
CONECT    4   11                                                            
CONECT    5    6    7                                                       
CONECT    6    5    9                                                       
CONECT    7    5   10                                                       
CONECT    8   10   11                                                       
CONECT    9    1    2    6                                                  
CONECT   10    3    7    8                                                  
CONECT   11    4    8   12                                                  
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END
Download

3D PDB for HMDB0032238 ((+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-ol)

COMPND    HMDB0032238
HETATM    1  C1  UNL     1      -3.801   1.098  -0.681  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.156   0.083   0.200  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.968  -1.064   0.683  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.877   0.183   0.562  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.064   1.315   0.090  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.099   0.990  -0.778  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.121   0.132  -0.177  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.878  -1.260   0.264  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.396   0.559  -0.008  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.403  -0.305   0.591  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.200  -1.114  -0.387  1.00  0.00           C  
HETATM   12  O1  UNL     1       4.325   0.484   1.319  1.00  0.00           O  
HETATM   13  H1  UNL     1      -3.901   2.065  -0.173  1.00  0.00           H  
HETATM   14  H2  UNL     1      -4.779   0.719  -1.038  1.00  0.00           H  
HETATM   15  H3  UNL     1      -3.199   1.274  -1.607  1.00  0.00           H  
HETATM   16  H4  UNL     1      -4.765  -1.345  -0.022  1.00  0.00           H  
HETATM   17  H5  UNL     1      -4.491  -0.717   1.613  1.00  0.00           H  
HETATM   18  H6  UNL     1      -3.340  -1.937   0.945  1.00  0.00           H  
HETATM   19  H7  UNL     1      -1.481  -0.580   1.213  1.00  0.00           H  
HETATM   20  H8  UNL     1      -1.751   2.053  -0.402  1.00  0.00           H  
HETATM   21  H9  UNL     1      -0.642   1.876   0.976  1.00  0.00           H  
HETATM   22  H10 UNL     1      -0.251   0.493  -1.739  1.00  0.00           H  
HETATM   23  H11 UNL     1       0.539   1.957  -1.174  1.00  0.00           H  
HETATM   24  H12 UNL     1       1.718  -1.931  -0.081  1.00  0.00           H  
HETATM   25  H13 UNL     1      -0.012  -1.690  -0.238  1.00  0.00           H  
HETATM   26  H14 UNL     1       0.734  -1.331   1.346  1.00  0.00           H  
HETATM   27  H15 UNL     1       2.597   1.564  -0.346  1.00  0.00           H  
HETATM   28  H16 UNL     1       2.992  -1.022   1.347  1.00  0.00           H  
HETATM   29  H17 UNL     1       5.202  -0.664  -0.554  1.00  0.00           H  
HETATM   30  H18 UNL     1       3.727  -1.170  -1.400  1.00  0.00           H  
HETATM   31  H19 UNL     1       4.413  -2.151   0.005  1.00  0.00           H  
HETATM   32  H20 UNL     1       4.134   1.435   1.232  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    4    4
CONECT    3   16   17   18
CONECT    4    5   19
CONECT    5    6   20   21
CONECT    6    7   22   23
CONECT    7    8    9    9
CONECT    8   24   25   26
CONECT    9   10   27
CONECT   10   11   12   28
CONECT   11   29   30   31
CONECT   12   32
END
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SMILES for HMDB0032238 ((+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-ol)

CC(O)\C=C(/C)CCC=C(C)C
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INCHI for HMDB0032238 ((+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-ol)

InChI=1S/C11H20O/c1-9(2)6-5-7-10(3)8-11(4)12/h6,8,11-12H,5,7H2,1-4H3/b10-8+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(3E)-4,8-Dimethyl-3,7-nonadien-2-olHMDB
4,8-Dimethyl-3,7-nonadien-2-olHMDB
4,8-Dimethylnona-3,7-dien-2-olHMDB
Chemical FormulaC11H20O
Average Molecular Weight168.2759
Monoisotopic Molecular Weight168.151415262
IUPAC Name(3E)-4,8-dimethylnona-3,7-dien-2-ol
Traditional Name(3E)-4,8-dimethylnona-3,7-dien-2-ol
CAS Registry Number67845-50-5
SMILES
CC(O)\C=C(/C)CCC=C(C)C
InChI Identifier
InChI=1S/C11H20O/c1-9(2)6-5-7-10(3)8-11(4)12/h6,8,11-12H,5,7H2,1-4H3/b10-8+
InChI KeyNYPOJSCNHYUZRG-CSKARUKUSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentAcyclic monoterpenoids
Alternative Parents
Substituents
  • Acyclic monoterpenoid
  • Fatty alcohol
  • Fatty acyl
  • Secondary alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point234.00 to 235.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility97.04 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.627 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.1 g/LALOGPS
logP3.22ALOGPS
logP2.92ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)17.16ChemAxon
pKa (Strongest Basic)-1.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity55.6 m³·mol⁻¹ChemAxon
Polarizability21.34 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+144.23831661259
DarkChem[M-H]-138.53831661259
DeepCCS[M+H]+144.99730932474
DeepCCS[M-H]-142.55330932474
DeepCCS[M-2H]-177.97830932474
DeepCCS[M+Na]+152.57830932474
AllCCS[M+H]+142.232859911
AllCCS[M+H-H2O]+138.332859911
AllCCS[M+NH4]+145.932859911
AllCCS[M+Na]+147.032859911
AllCCS[M-H]-142.432859911
AllCCS[M+Na-2H]-144.232859911
AllCCS[M+HCOO]-146.232859911

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. 6.55 minutes32390414
Predicted by Siyang on May 30, 202212.346 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.91 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid24.4 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2269.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid326.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid146.0 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid175.7 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid71.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid401.0 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 Acid446.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)64.5 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1046.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid441.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid909.7 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid355.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid314.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate290.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA369.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water8.5 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-olCC(O)\C=C(/C)CCC=C(C)C1587.9Standard polar33892256
(+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-olCC(O)\C=C(/C)CCC=C(C)C1229.6Standard non polar33892256
(+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-olCC(O)\C=C(/C)CCC=C(C)C1276.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-ol,1TMS,isomer #1CC(C)=CCC/C(C)=C/C(C)O[Si](C)(C)C1345.6Semi standard non polar33892256
(+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-ol,1TBDMS,isomer #1CC(C)=CCC/C(C)=C/C(C)O[Si](C)(C)C(C)(C)C1577.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-ol GC-MS (Non-derivatized) - 70eV, Positivesplash10-066r-9500000000-4680c3ec77feca0660392017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-ol GC-MS (1 TMS) - 70eV, Positivesplash10-00vi-9420000000-df03d8e09ba1489984082017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-ol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-ol 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 - (+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-ol 10V, Positive-QTOFsplash10-0udi-1900000000-fae1cf1853f7f415417c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-ol 20V, Positive-QTOFsplash10-0uxr-6900000000-dadb39c962f0871378092016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-ol 40V, Positive-QTOFsplash10-014i-9200000000-82da78743d1bac051a632016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-ol 10V, Negative-QTOFsplash10-014i-0900000000-a8d35312a88c30c767482016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-ol 20V, Negative-QTOFsplash10-014j-0900000000-5e2b35668c4cc40101c62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-ol 40V, Negative-QTOFsplash10-0a4i-7900000000-d77555255b4b9de6634c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-ol 10V, Positive-QTOFsplash10-02ta-9400000000-35e1253a9b04091355072021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-ol 20V, Positive-QTOFsplash10-00lr-9000000000-30dd1ea1a52f393417532021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-ol 40V, Positive-QTOFsplash10-0006-9000000000-4f4c857f2f050d197fa52021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-ol 10V, Negative-QTOFsplash10-01b9-0900000000-063a67f1af710b832bc72021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-ol 20V, Negative-QTOFsplash10-00xr-0900000000-199c1d4c40eabe74a7eb2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-ol 40V, Negative-QTOFsplash10-06vi-9300000000-c38d77fd3355dadc29892021-09-25Wishart 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+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 IDFDB009321
KNApSAcK IDNot Available
Chemspider ID4517762
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5365818
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1383291
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.