Hmdb loader

Showing metabocard for 4,8-Dimethyl-3,7-nonadien-2-one, cis- (HMDB0303223)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 00:18:55 UTC
Update Date2021-09-24 00:18:55 UTC
HMDB IDHMDB0303223
Secondary Accession NumbersNone
Metabolite Identification
Common Name4,8-Dimethyl-3,7-nonadien-2-one, cis-
Description4,8-Dimethylnona-3,7-dien-2-one 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 very few articles have been published on 4,8-Dimethylnona-3,7-dien-2-one.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303223 (4,8-Dimethyl-3,7-nonadien-2-one, cis-)


  Mrv1533007131513492D          

 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
  8 11  1  4  0  0  0
 12 11  2  0  0  0  0
M  END
Download

3D MOL for HMDB0303223 (4,8-Dimethyl-3,7-nonadien-2-one, cis-)

HMDB0303223
     RDKit          3D
4,8-Dimethyl-3,7-nonadien-2-one, cis-
 30 29  0  0  0  0  0  0  0  0999 V2000
    0.8934   -4.1402    0.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6171   -2.8375    0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5917   -2.0599    0.1117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6652   -2.5222   -0.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0126   -1.4536   -0.9306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4746   -1.3725   -1.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1299   -0.3315   -1.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6587    0.9238   -0.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1570    2.1078   -0.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7212    2.7782    0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5526    3.9861   -0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5696    2.3803    1.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5873   -4.7690    0.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4371   -3.8613    1.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0192   -4.6551    1.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4472   -3.3004   -0.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0684   -1.4906   -0.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -2.2231   -2.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6788   -0.4157   -1.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9266   -0.4359   -1.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1831   -0.1534   -2.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7017    1.0802   -0.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6399    0.7161    0.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2995    2.4342   -1.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6262    3.6477   -0.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    4.7666    0.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2992    4.4560   -1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9237    1.3244    1.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1333    3.0345    2.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5221    2.3859    1.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  4 16  1  0
  6 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
 11 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 12 30  1  0
M  END
Download

3D SDF for HMDB0303223 (4,8-Dimethyl-3,7-nonadien-2-one, cis-)


  Mrv1533007131513492D          

 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
  8 11  1  4  0  0  0
 12 11  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303223

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H18O/c1-9(2)6-5-7-10(3)8-11(4)12/h6,8H,5,7H2,1-4H3

> <INCHI_KEY>
QAFYGHBGWCPRCI-UHFFFAOYSA-N

> <FORMULA>
C11H18O

> <MOLECULAR_WEIGHT>
166.264

> <EXACT_MASS>
166.1357652

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
20.56176455739417

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,8-dimethylnona-3,7-dien-2-one

> <ALOGPS_LOGP>
3.69

> <JCHEM_LOGP>
3.152283356666667

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.769692227214787

> <JCHEM_PKA_STRONGEST_BASIC>
-4.419398697263616

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
54.6006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,8-dimethylnona-3,7-dien-2-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0303223 (4,8-Dimethyl-3,7-nonadien-2-one, cis-)

HMDB0303223
     RDKit          3D
4,8-Dimethyl-3,7-nonadien-2-one, cis-
 30 29  0  0  0  0  0  0  0  0999 V2000
    0.8934   -4.1402    0.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6171   -2.8375    0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5917   -2.0599    0.1117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6652   -2.5222   -0.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0126   -1.4536   -0.9306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4746   -1.3725   -1.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1299   -0.3315   -1.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6587    0.9238   -0.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1570    2.1078   -0.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7212    2.7782    0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5526    3.9861   -0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5696    2.3803    1.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5873   -4.7690    0.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4371   -3.8613    1.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0192   -4.6551    1.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4472   -3.3004   -0.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0684   -1.4906   -0.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -2.2231   -2.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6788   -0.4157   -1.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9266   -0.4359   -1.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1831   -0.1534   -2.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7017    1.0802   -0.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6399    0.7161    0.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2995    2.4342   -1.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6262    3.6477   -0.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    4.7666    0.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2992    4.4560   -1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9237    1.3244    1.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1333    3.0345    2.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5221    2.3859    1.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  4 16  1  0
  6 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
 11 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 12 30  1  0
M  END
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PDB for HMDB0303223 (4,8-Dimethyl-3,7-nonadien-2-one, cis-)

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      -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
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3D PDB for HMDB0303223 (4,8-Dimethyl-3,7-nonadien-2-one, cis-)

COMPND    HMDB0303223
HETATM    1  C1  UNL     1       0.893  -4.140   0.947  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.617  -2.837   0.222  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.592  -2.060   0.112  1.00  0.00           O  
HETATM    4  C3  UNL     1      -0.665  -2.522  -0.297  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.013  -1.454  -0.931  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.475  -1.372  -1.382  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.130  -0.331  -1.267  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.659   0.924  -0.596  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.157   2.108  -0.874  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.721   2.778   0.108  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.553   3.986  -0.174  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.570   2.380   1.546  1.00  0.00           C  
HETATM   13  H1  UNL     1       1.587  -4.769   0.362  1.00  0.00           H  
HETATM   14  H2  UNL     1       1.437  -3.861   1.890  1.00  0.00           H  
HETATM   15  H3  UNL     1      -0.019  -4.655   1.241  1.00  0.00           H  
HETATM   16  H4  UNL     1      -1.447  -3.300  -0.131  1.00  0.00           H  
HETATM   17  H5  UNL     1      -3.068  -1.491  -0.455  1.00  0.00           H  
HETATM   18  H6  UNL     1      -2.598  -2.223  -2.085  1.00  0.00           H  
HETATM   19  H7  UNL     1      -2.679  -0.416  -1.840  1.00  0.00           H  
HETATM   20  H8  UNL     1       0.927  -0.436  -1.078  1.00  0.00           H  
HETATM   21  H9  UNL     1      -0.183  -0.153  -2.404  1.00  0.00           H  
HETATM   22  H10 UNL     1      -1.702   1.080  -0.937  1.00  0.00           H  
HETATM   23  H11 UNL     1      -0.640   0.716   0.505  1.00  0.00           H  
HETATM   24  H12 UNL     1       0.299   2.434  -1.886  1.00  0.00           H  
HETATM   25  H13 UNL     1       2.626   3.648  -0.223  1.00  0.00           H  
HETATM   26  H14 UNL     1       1.464   4.767   0.610  1.00  0.00           H  
HETATM   27  H15 UNL     1       1.299   4.456  -1.149  1.00  0.00           H  
HETATM   28  H16 UNL     1       0.924   1.324   1.655  1.00  0.00           H  
HETATM   29  H17 UNL     1       1.133   3.035   2.210  1.00  0.00           H  
HETATM   30  H18 UNL     1      -0.522   2.386   1.816  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    3    4
CONECT    4    5    5   16
CONECT    5    6    7
CONECT    6   17   18   19
CONECT    7    8   20   21
CONECT    8    9   22   23
CONECT    9   10   10   24
CONECT   10   11   12
CONECT   11   25   26   27
CONECT   12   28   29   30
END
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SMILES for HMDB0303223 (4,8-Dimethyl-3,7-nonadien-2-one, cis-)

CC(C)=CCCC(C)=CC(C)=O
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INCHI for HMDB0303223 (4,8-Dimethyl-3,7-nonadien-2-one, cis-)

InChI=1S/C11H18O/c1-9(2)6-5-7-10(3)8-11(4)12/h6,8H,5,7H2,1-4H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC11H18O
Average Molecular Weight166.264
Monoisotopic Molecular Weight166.1357652
IUPAC Name4,8-dimethylnona-3,7-dien-2-one
Traditional Name4,8-dimethylnona-3,7-dien-2-one
CAS Registry NumberNot Available
SMILES
CC(C)=CCCC(C)=CC(C)=O
InChI Identifier
InChI=1S/C11H18O/c1-9(2)6-5-7-10(3)8-11(4)12/h6,8H,5,7H2,1-4H3
InChI KeyQAFYGHBGWCPRCI-UHFFFAOYSA-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
  • Alpha,beta-unsaturated ketone
  • Enone
  • Acryloyl-group
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
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
logP3.69ALOGPS
logP3.15ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)19.77ChemAxon
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity54.6 m³·mol⁻¹ChemAxon
Polarizability20.56 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
AllCCS[M+H]+139.76732859911
AllCCS[M+H-H2O]+135.76132859911
AllCCS[M+Na]+144.57432859911
AllCCS[M+NH4]+143.49832859911
AllCCS[M-H]-140.62732859911
AllCCS[M+Na-2H]-142.31332859911
AllCCS[M+HCOO]-144.24732859911
DeepCCS[M+H]+141.6430932474
DeepCCS[M-H]-138.71130932474
DeepCCS[M-2H]-175.39430932474
DeepCCS[M+Na]+150.64830932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4,8-Dimethyl-3,7-nonadien-2-one, cis-,1TMS,isomer #1C=C(C=C(C)CCC=C(C)C)O[Si](C)(C)C1419.2Semi standard non polar33892256
4,8-Dimethyl-3,7-nonadien-2-one, cis-,1TMS,isomer #1C=C(C=C(C)CCC=C(C)C)O[Si](C)(C)C1428.6Standard non polar33892256
4,8-Dimethyl-3,7-nonadien-2-one, cis-,1TMS,isomer #1C=C(C=C(C)CCC=C(C)C)O[Si](C)(C)C1510.5Standard polar33892256
4,8-Dimethyl-3,7-nonadien-2-one, cis-,1TBDMS,isomer #1C=C(C=C(C)CCC=C(C)C)O[Si](C)(C)C(C)(C)C1638.5Semi standard non polar33892256
4,8-Dimethyl-3,7-nonadien-2-one, cis-,1TBDMS,isomer #1C=C(C=C(C)CCC=C(C)C)O[Si](C)(C)C(C)(C)C1651.9Standard non polar33892256
4,8-Dimethyl-3,7-nonadien-2-one, cis-,1TBDMS,isomer #1C=C(C=C(C)CCC=C(C)C)O[Si](C)(C)C(C)(C)C1669.0Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,8-Dimethyl-3,7-nonadien-2-one, cis- 10V, Positive-QTOFsplash10-014j-0900000000-ba519847a1068ceb1a982016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,8-Dimethyl-3,7-nonadien-2-one, cis- 20V, Positive-QTOFsplash10-066s-4900000000-63398fe7966117d91f792016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,8-Dimethyl-3,7-nonadien-2-one, cis- 40V, Positive-QTOFsplash10-014i-9100000000-d570660eb3105fe8770b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,8-Dimethyl-3,7-nonadien-2-one, cis- 10V, Negative-QTOFsplash10-014i-0900000000-d88f5417042a5e19833d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,8-Dimethyl-3,7-nonadien-2-one, cis- 20V, Negative-QTOFsplash10-01b9-0900000000-5db831932b1978a669fc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,8-Dimethyl-3,7-nonadien-2-one, cis- 40V, Negative-QTOFsplash10-0592-5900000000-9cb2feffa3b6e8ad51e42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,8-Dimethyl-3,7-nonadien-2-one, cis- 10V, Positive-QTOFsplash10-014i-9400000000-d9de1d2c2fbe3393e6712021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,8-Dimethyl-3,7-nonadien-2-one, cis- 20V, Positive-QTOFsplash10-00l6-9100000000-eda1b0c0d9db03624d652021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,8-Dimethyl-3,7-nonadien-2-one, cis- 40V, Positive-QTOFsplash10-0006-9000000000-5d01be469180ca6a623d2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,8-Dimethyl-3,7-nonadien-2-one, cis- 10V, Negative-QTOFsplash10-014i-0900000000-012d167b8cd3cbef0a272021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,8-Dimethyl-3,7-nonadien-2-one, cis- 20V, Negative-QTOFsplash10-00di-1900000000-66d909f2519dcc8073422021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,8-Dimethyl-3,7-nonadien-2-one, cis- 40V, Negative-QTOFsplash10-0a7l-9500000000-db513cefef0d60473dc12021-10-21Wishart 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 IDFDB009323
KNApSAcK IDNot Available
Chemspider ID23353236
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound549663
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