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Showing metabocard for 3,7-dimethyl-1-octen-3-ol (HMDB0303850)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 05:07:24 UTC
Update Date2021-09-24 05:07:24 UTC
HMDB IDHMDB0303850
Secondary Accession NumbersNone
Metabolite Identification
Common Name3,7-dimethyl-1-octen-3-ol
Description3,7-dimethyloct-1-en-3-ol belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ). Based on a literature review very few articles have been published on 3,7-dimethyloct-1-en-3-ol.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303850 (3,7-dimethyl-1-octen-3-ol)


  Mrv1533007131513582D          

 11 10  0  0  0  0            999 V2000
    1.5395    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -2.4750    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
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  7  1  0  0  0  0
 10  4  1  0  0  0  0
 10  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0303850 (3,7-dimethyl-1-octen-3-ol)

HMDB0303850
     RDKit          3D
3,7-dimethyl-1-octen-3-ol
 31 30  0  0  0  0  0  0  0  0999 V2000
   -3.1062    1.2031   -1.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0869    0.3597   -1.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9899   -0.7821   -0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8084   -0.5028    0.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5377   -1.9020   -0.8931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5210   -1.0212    0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0166    0.2531    0.7188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4187    0.1815    1.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3762   -0.1040    0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3737    0.9060   -1.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7716   -0.1526    0.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8727    1.0591   -0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1671    2.0123   -1.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3310    0.5183   -2.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8704   -0.6591    0.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6929    0.5368    1.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4605   -1.2118    1.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3323   -1.6193   -1.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0046   -1.3263   -0.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4442   -1.8156    0.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6179    0.4297    1.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1755    1.1276    0.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5332   -0.5826    1.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6836    1.1563    1.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1619   -1.1416   -0.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1301    1.7193   -0.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6969    0.3820   -2.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4044    1.4167   -1.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4984    0.4334   -0.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8096    0.3066    1.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1775   -1.1806    0.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  4 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 11 31  1  0
M  END
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3D SDF for HMDB0303850 (3,7-dimethyl-1-octen-3-ol)


  Mrv1533007131513582D          

 11 10  0  0  0  0            999 V2000
    1.5395    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -2.4750    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
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  7  1  0  0  0  0
 10  4  1  0  0  0  0
 10  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303850

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CCCC(C)(O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C10H20O/c1-5-10(4,11)8-6-7-9(2)3/h5,9,11H,1,6-8H2,2-4H3

> <INCHI_KEY>
IUDWWFNDSJRYRV-UHFFFAOYSA-N

> <FORMULA>
C10H20O

> <MOLECULAR_WEIGHT>
156.269

> <EXACT_MASS>
156.151415264

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
19.908734646528895

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,7-dimethyloct-1-en-3-ol

> <ALOGPS_LOGP>
3.43

> <JCHEM_LOGP>
3.053071934

> <ALOGPS_LOGS>
-3.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.336881119811302

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3392481981945359

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
49.3566

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,7-dimethyloct-1-en-3-ol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0303850 (3,7-dimethyl-1-octen-3-ol)

HMDB0303850
     RDKit          3D
3,7-dimethyl-1-octen-3-ol
 31 30  0  0  0  0  0  0  0  0999 V2000
   -3.1062    1.2031   -1.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0869    0.3597   -1.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9899   -0.7821   -0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8084   -0.5028    0.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5377   -1.9020   -0.8931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5210   -1.0212    0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0166    0.2531    0.7188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4187    0.1815    1.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3762   -0.1040    0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3737    0.9060   -1.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7716   -0.1526    0.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8727    1.0591   -0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1671    2.0123   -1.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3310    0.5183   -2.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8704   -0.6591    0.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6929    0.5368    1.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4605   -1.2118    1.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3323   -1.6193   -1.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0046   -1.3263   -0.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4442   -1.8156    0.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6179    0.4297    1.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1755    1.1276    0.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5332   -0.5826    1.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6836    1.1563    1.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1619   -1.1416   -0.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1301    1.7193   -0.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6969    0.3820   -2.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4044    1.4167   -1.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4984    0.4334   -0.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8096    0.3066    1.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1775   -1.1806    0.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  4 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 11 31  1  0
M  END
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PDB for HMDB0303850 (3,7-dimethyl-1-octen-3-ol)

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0       2.874   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.127  -6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.461  -3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.080   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.206  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.206  -3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.540  -1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.127  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    9                                                            
CONECT    3    9                                                            
CONECT    4   10                                                            
CONECT    5    1   10                                                       
CONECT    6    7    8                                                       
CONECT    7    6    9                                                       
CONECT    8    6   10                                                       
CONECT    9    2    3    7                                                  
CONECT   10    4    5    8   11                                             
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0303850 (3,7-dimethyl-1-octen-3-ol)

COMPND    HMDB0303850
HETATM    1  C1  UNL     1      -3.106   1.203  -1.199  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.087   0.360  -1.245  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.990  -0.782  -0.268  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.808  -0.503   0.964  1.00  0.00           C  
HETATM    5  O1  UNL     1      -2.538  -1.902  -0.893  1.00  0.00           O  
HETATM    6  C5  UNL     1      -0.521  -1.021   0.101  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.017   0.253   0.719  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.419   0.181   1.137  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.376  -0.104   0.029  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.374   0.906  -1.069  1.00  0.00           C  
HETATM   11  C10 UNL     1       3.772  -0.153   0.619  1.00  0.00           C  
HETATM   12  H1  UNL     1      -3.873   1.059  -0.445  1.00  0.00           H  
HETATM   13  H2  UNL     1      -3.167   2.012  -1.898  1.00  0.00           H  
HETATM   14  H3  UNL     1      -1.331   0.518  -2.004  1.00  0.00           H  
HETATM   15  H4  UNL     1      -3.870  -0.659   0.710  1.00  0.00           H  
HETATM   16  H5  UNL     1      -2.693   0.537   1.311  1.00  0.00           H  
HETATM   17  H6  UNL     1      -2.461  -1.212   1.751  1.00  0.00           H  
HETATM   18  H7  UNL     1      -3.332  -1.619  -1.388  1.00  0.00           H  
HETATM   19  H8  UNL     1      -0.005  -1.326  -0.806  1.00  0.00           H  
HETATM   20  H9  UNL     1      -0.444  -1.816   0.852  1.00  0.00           H  
HETATM   21  H10 UNL     1      -0.618   0.430   1.636  1.00  0.00           H  
HETATM   22  H11 UNL     1      -0.176   1.128   0.067  1.00  0.00           H  
HETATM   23  H12 UNL     1       1.533  -0.583   1.915  1.00  0.00           H  
HETATM   24  H13 UNL     1       1.684   1.156   1.592  1.00  0.00           H  
HETATM   25  H14 UNL     1       2.162  -1.142  -0.348  1.00  0.00           H  
HETATM   26  H15 UNL     1       3.130   1.719  -0.918  1.00  0.00           H  
HETATM   27  H16 UNL     1       2.697   0.382  -2.008  1.00  0.00           H  
HETATM   28  H17 UNL     1       1.404   1.417  -1.206  1.00  0.00           H  
HETATM   29  H18 UNL     1       4.498   0.433  -0.009  1.00  0.00           H  
HETATM   30  H19 UNL     1       3.810   0.307   1.627  1.00  0.00           H  
HETATM   31  H20 UNL     1       4.177  -1.181   0.672  1.00  0.00           H  
CONECT    1    2    2   12   13
CONECT    2    3   14
CONECT    3    4    5    6
CONECT    4   15   16   17
CONECT    5   18
CONECT    6    7   19   20
CONECT    7    8   21   22
CONECT    8    9   23   24
CONECT    9   10   11   25
CONECT   10   26   27   28
CONECT   11   29   30   31
END
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SMILES for HMDB0303850 (3,7-dimethyl-1-octen-3-ol)

CC(C)CCCC(C)(O)C=C
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INCHI for HMDB0303850 (3,7-dimethyl-1-octen-3-ol)

InChI=1S/C10H20O/c1-5-10(4,11)8-6-7-9(2)3/h5,9,11H,1,6-8H2,2-4H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3,7-Dimethyl-1-octen-3-olMeSH
6,7-DihydrolinaloolMeSH
3,7-Dimethyloct-1-en-3-olMeSH
Chemical FormulaC10H20O
Average Molecular Weight156.269
Monoisotopic Molecular Weight156.151415264
IUPAC Name3,7-dimethyloct-1-en-3-ol
Traditional Name3,7-dimethyloct-1-en-3-ol
CAS Registry NumberNot Available
SMILES
CC(C)CCCC(C)(O)C=C
InChI Identifier
InChI=1S/C10H20O/c1-5-10(4,11)8-6-7-9(2)3/h5,9,11H,1,6-8H2,2-4H3
InChI KeyIUDWWFNDSJRYRV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentTertiary alcohols
Alternative Parents
Substituents
  • Tertiary alcohol
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
DispositionNot Available
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
logP3.43ALOGPS
logP3.05ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)18.34ChemAxon
pKa (Strongest Basic)-1.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity49.36 m³·mol⁻¹ChemAxon
Polarizability19.91 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+139.48632859911
AllCCS[M+H-H2O]+135.49932859911
AllCCS[M+Na]+144.27132859911
AllCCS[M+NH4]+143.232859911
AllCCS[M-H]-141.0632859911
AllCCS[M+Na-2H]-143.20432859911
AllCCS[M+HCOO]-145.63232859911
DeepCCS[M+H]+141.530932474
DeepCCS[M-H]-137.67330932474
DeepCCS[M-2H]-175.27630932474
DeepCCS[M+Na]+150.85230932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,7-dimethyl-1-octen-3-ol 10V, Positive-QTOFsplash10-052r-0900000000-b7d63450706e53e269f02019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,7-dimethyl-1-octen-3-ol 20V, Positive-QTOFsplash10-059i-9600000000-e9dd9be13c95d311231a2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,7-dimethyl-1-octen-3-ol 40V, Positive-QTOFsplash10-0avi-9000000000-953fff922665b8edb1fb2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,7-dimethyl-1-octen-3-ol 10V, Negative-QTOFsplash10-0a4i-0900000000-1d29a850164c47f135e52019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,7-dimethyl-1-octen-3-ol 20V, Negative-QTOFsplash10-0a4r-0900000000-87a769a89cb58d4fdf152019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,7-dimethyl-1-octen-3-ol 40V, Negative-QTOFsplash10-0ap0-9500000000-f1497963d9215daf68112019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,7-dimethyl-1-octen-3-ol 10V, Positive-QTOFsplash10-05ac-9100000000-ab6686cb2b255fb16c372021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,7-dimethyl-1-octen-3-ol 20V, Positive-QTOFsplash10-0536-9000000000-fa5f6ae24695613088fb2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,7-dimethyl-1-octen-3-ol 40V, Positive-QTOFsplash10-05o3-9000000000-4e92cdee2b84315ff2752021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,7-dimethyl-1-octen-3-ol 10V, Negative-QTOFsplash10-0a4i-0900000000-f6034c6a8245c68a37ac2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,7-dimethyl-1-octen-3-ol 20V, Negative-QTOFsplash10-0a4i-2900000000-70ced32e18bb135293692021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,7-dimethyl-1-octen-3-ol 40V, Negative-QTOFsplash10-0v4i-9100000000-1ed2fd4d1b619c809b022021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDFDB029666
KNApSAcK IDNot Available
Chemspider ID78248
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound86748
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 ReferencesNot Available