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Showing metabocard for 5-Decenal (HMDB0302566)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 18:46:14 UTC
Update Date2021-09-23 18:46:14 UTC
HMDB IDHMDB0302566
Secondary Accession NumbersNone
Metabolite Identification
Common Name5-Decenal
Description5-decenal is a member of the class of compounds known as medium-chain aldehydes. Medium-chain aldehydes are an aldehyde with a chain length containing between 6 and 12 carbon atoms. Thus, 5-decenal is considered to be a fatty aldehyde lipid molecule. 5-decenal is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 5-decenal can be found in coriander, which makes 5-decenal a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302566 (5-Decenal)


  Mrv1533007131513392D          

 13 12  0  0  0  0            999 V2000
   -3.7638    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    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
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.9520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -0.1105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
M  END
Download

3D MOL for HMDB0302566 (5-Decenal)

HMDB0302566
     RDKit          3D
5-Decenal
 29 28  0  0  0  0  0  0  0  0999 V2000
    4.6248    0.5332    0.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8942    0.0360   -0.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5317   -0.4851   -0.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7193    0.6388    0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3851    0.1435    0.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7543    0.6440    0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0658    0.0972    0.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8605   -0.4358   -0.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1756   -0.9900   -0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0778   -0.0317    0.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7907    1.1348    0.6297 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6602    0.0851    0.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7801    1.6321    0.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1619    0.2170    1.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4459   -0.7748   -1.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7009    0.8777   -1.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9965   -0.9240   -1.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7219   -1.2974    0.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    0.9226    1.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6866    1.5114   -0.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3343   -0.6805    1.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6712    1.4636   -0.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5999    0.8885    1.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8336   -0.7466    1.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2573   -1.1770   -1.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0838    0.4166   -1.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6976   -1.5076   -0.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9988   -1.8271    0.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0320   -0.3646    0.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
M  END
Download

3D SDF for HMDB0302566 (5-Decenal)


  Mrv1533007131513392D          

 13 12  0  0  0  0            999 V2000
   -3.7638    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    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
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.9520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -0.1105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302566

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(CCCC)=C(\[H])CCCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O/c1-2-3-4-5-6-7-8-9-10-11/h5-6,10H,2-4,7-9H2,1H3/b6-5+

> <INCHI_KEY>
FJVGFBFLXXDIAP-AATRIKPKSA-N

> <FORMULA>
C10H18O

> <MOLECULAR_WEIGHT>
154.253

> <EXACT_MASS>
154.1357652

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
19.748754118520296

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5E)-dec-5-enal

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
3.068632878666666

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.515620688804624

> <JCHEM_PKA_STRONGEST_BASIC>
-6.944549199467633

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
49.6688

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.63e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5E)-dec-5-enal

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0302566 (5-Decenal)

HMDB0302566
     RDKit          3D
5-Decenal
 29 28  0  0  0  0  0  0  0  0999 V2000
    4.6248    0.5332    0.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8942    0.0360   -0.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5317   -0.4851   -0.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7193    0.6388    0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3851    0.1435    0.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7543    0.6440    0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0658    0.0972    0.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8605   -0.4358   -0.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1756   -0.9900   -0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0778   -0.0317    0.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7907    1.1348    0.6297 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6602    0.0851    0.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7801    1.6321    0.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1619    0.2170    1.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4459   -0.7748   -1.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7009    0.8777   -1.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9965   -0.9240   -1.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7219   -1.2974    0.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    0.9226    1.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6866    1.5114   -0.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3343   -0.6805    1.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6712    1.4636   -0.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5999    0.8885    1.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8336   -0.7466    1.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2573   -1.1770   -1.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0838    0.4166   -1.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6976   -1.5076   -0.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9988   -1.8271    0.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0320   -0.3646    0.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
M  END
Download

PDB for HMDB0302566 (5-Decenal)

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      -7.026   2.104   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.692   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.358   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.025   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.691   2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.311   2.104   0.000  0.00  0.00           O+0
HETATM   12  H   UNK     0      -1.691   3.644   0.000  0.00  0.00           H+0
HETATM   13  H   UNK     0      -0.357  -0.206   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7   13                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    5                                                            
CONECT   13    6                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END
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3D PDB for HMDB0302566 (5-Decenal)

COMPND    HMDB0302566
HETATM    1  C1  UNL     1       4.625   0.533   0.378  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.894   0.036  -0.848  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.532  -0.485  -0.442  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.719   0.639   0.214  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.385   0.143   0.615  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.754   0.644   0.156  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.066   0.097   0.603  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.860  -0.436  -0.552  1.00  0.00           C  
HETATM    9  C9  UNL     1      -4.176  -0.990  -0.109  1.00  0.00           C  
HETATM   10  C10 UNL     1      -5.078  -0.032   0.525  1.00  0.00           C  
HETATM   11  O1  UNL     1      -4.791   1.135   0.630  1.00  0.00           O  
HETATM   12  H1  UNL     1       5.660   0.085   0.357  1.00  0.00           H  
HETATM   13  H2  UNL     1       4.780   1.632   0.344  1.00  0.00           H  
HETATM   14  H3  UNL     1       4.162   0.217   1.324  1.00  0.00           H  
HETATM   15  H4  UNL     1       4.446  -0.775  -1.339  1.00  0.00           H  
HETATM   16  H5  UNL     1       3.701   0.878  -1.566  1.00  0.00           H  
HETATM   17  H6  UNL     1       1.997  -0.924  -1.300  1.00  0.00           H  
HETATM   18  H7  UNL     1       2.722  -1.297   0.295  1.00  0.00           H  
HETATM   19  H8  UNL     1       2.255   0.923   1.144  1.00  0.00           H  
HETATM   20  H9  UNL     1       1.687   1.511  -0.439  1.00  0.00           H  
HETATM   21  H10 UNL     1       0.334  -0.681   1.330  1.00  0.00           H  
HETATM   22  H11 UNL     1      -0.671   1.464  -0.553  1.00  0.00           H  
HETATM   23  H12 UNL     1      -2.600   0.888   1.156  1.00  0.00           H  
HETATM   24  H13 UNL     1      -1.834  -0.747   1.317  1.00  0.00           H  
HETATM   25  H14 UNL     1      -2.257  -1.177  -1.127  1.00  0.00           H  
HETATM   26  H15 UNL     1      -3.084   0.417  -1.263  1.00  0.00           H  
HETATM   27  H16 UNL     1      -4.698  -1.508  -0.970  1.00  0.00           H  
HETATM   28  H17 UNL     1      -3.999  -1.827   0.635  1.00  0.00           H  
HETATM   29  H18 UNL     1      -6.032  -0.365   0.915  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4   17   18
CONECT    4    5   19   20
CONECT    5    6    6   21
CONECT    6    7   22
CONECT    7    8   23   24
CONECT    8    9   25   26
CONECT    9   10   27   28
CONECT   10   11   11   29
END
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SMILES for HMDB0302566 (5-Decenal)

[H]\C(CCCC)=C(\[H])CCCC=O
Download

INCHI for HMDB0302566 (5-Decenal)

InChI=1S/C10H18O/c1-2-3-4-5-6-7-8-9-10-11/h5-6,10H,2-4,7-9H2,1H3/b6-5+
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC10H18O
Average Molecular Weight154.253
Monoisotopic Molecular Weight154.1357652
IUPAC Name(5E)-dec-5-enal
Traditional Name(5E)-dec-5-enal
CAS Registry NumberNot Available
SMILES
[H]\C(CCCC)=C(\[H])CCCC=O
InChI Identifier
InChI=1S/C10H18O/c1-2-3-4-5-6-7-8-9-10-11/h5-6,10H,2-4,7-9H2,1H3/b6-5+
InChI KeyFJVGFBFLXXDIAP-AATRIKPKSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentMedium-chain aldehydes
Alternative Parents
Substituents
  • Medium-chain aldehyde
  • Alpha-hydrogen aldehyde
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
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
logP3.93ALOGPS
logP3.07ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)17.52ChemAxon
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity49.67 m³·mol⁻¹ChemAxon
Polarizability19.75 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]+139.38632859911
AllCCS[M+H-H2O]+135.38832859911
AllCCS[M+Na]+144.18332859911
AllCCS[M+NH4]+143.1132859911
AllCCS[M-H]-143.14732859911
AllCCS[M+Na-2H]-145.12732859911
AllCCS[M+HCOO]-147.38132859911
DeepCCS[M+H]+141.58430932474
DeepCCS[M-H]-139.21130932474
DeepCCS[M-2H]-174.71130932474
DeepCCS[M+Na]+149.21830932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
5-Decenal,1TMS,isomer #1CCCC/C=C/CCC=CO[Si](C)(C)C1393.7Semi standard non polar33892256
5-Decenal,1TMS,isomer #1CCCC/C=C/CCC=CO[Si](C)(C)C1333.6Standard non polar33892256
5-Decenal,1TMS,isomer #1CCCC/C=C/CCC=CO[Si](C)(C)C1483.5Standard polar33892256
5-Decenal,1TBDMS,isomer #1CCCC/C=C/CCC=CO[Si](C)(C)C(C)(C)C1609.3Semi standard non polar33892256
5-Decenal,1TBDMS,isomer #1CCCC/C=C/CCC=CO[Si](C)(C)C(C)(C)C1551.2Standard non polar33892256
5-Decenal,1TBDMS,isomer #1CCCC/C=C/CCC=CO[Si](C)(C)C(C)(C)C1623.5Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Decenal 10V, Positive-QTOFsplash10-0a4i-1900000000-5f48850c3004553442e92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Decenal 20V, Positive-QTOFsplash10-0a4r-9600000000-107f900bce4f6901e96a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Decenal 40V, Positive-QTOFsplash10-052f-9000000000-babd640b583ad958dd6c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Decenal 10V, Negative-QTOFsplash10-0udi-0900000000-ba468c501110baa4fbb12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Decenal 20V, Negative-QTOFsplash10-0udi-2900000000-491d3adcc19abe50cc1e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Decenal 40V, Negative-QTOFsplash10-0006-9100000000-2f4af48ca0dfa644e02b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Decenal 10V, Positive-QTOFsplash10-00lr-9100000000-7a8f8ef36b2739a74a492021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Decenal 20V, Positive-QTOFsplash10-00lu-9000000000-cb794047bb247ad139502021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Decenal 40V, Positive-QTOFsplash10-014l-9000000000-391166dfde0087b1fbca2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Decenal 10V, Negative-QTOFsplash10-0udi-0900000000-d2363ae8d4dbdcccda802021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Decenal 20V, Negative-QTOFsplash10-0udi-0900000000-cf838fe96adef87512c22021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Decenal 40V, Negative-QTOFsplash10-014l-9000000000-d7166804f267518dbf282021-10-21Wishart 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 IDFDB005184
KNApSAcK IDNot Available
Chemspider ID4446468
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5283347
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