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Showing metabocard for 4-oxodecanal (HMDB0303883)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 05:22:14 UTC
Update Date2021-09-24 05:22:14 UTC
HMDB IDHMDB0303883
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-oxodecanal
Description4-oxodecanal 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. Based on a literature review very few articles have been published on 4-oxodecanal.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303883 (4-oxodecanal)


  Mrv1533007131514002D          

 12 11  0  0  0  0            999 V2000
   -3.6020   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8283   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5427   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849   -0.9059    0.0000 O   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
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  2  0  0  0  0
M  END
Download

3D MOL for HMDB0303883 (4-oxodecanal)

HMDB0303883
     RDKit          3D
4-oxodecanal
 30 29  0  0  0  0  0  0  0  0999 V2000
   -4.6006   -0.3006   -0.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7016    0.6142    0.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2838    0.0925    0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3024    0.9235    1.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0793    0.3920    0.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5444    0.3800   -0.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9281   -0.1588   -0.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3962   -0.2080   -1.7725 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6809   -0.6051    0.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0624   -1.0940    0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479   -0.0086   -0.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3636    1.0905   -0.6250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0626   -1.2211   -0.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0258    0.2063   -1.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4504   -0.6592    0.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9558    0.5226    1.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7897    1.6532    0.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0741    0.0580   -0.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2809   -0.9405    0.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5662    0.8295    2.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4076    1.9904    0.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865   -0.6572    1.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8350    0.9540    1.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1025   -0.3310   -1.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4663    1.3618   -1.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1484   -1.4941    1.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7089    0.1484    1.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9575   -1.9761   -0.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6452   -1.4086    1.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531   -0.1541   -0.8278 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  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
M  END
Download

3D SDF for HMDB0303883 (4-oxodecanal)


  Mrv1533007131514002D          

 12 11  0  0  0  0            999 V2000
   -3.6020   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8283   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5427   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849   -0.9059    0.0000 O   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
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303883

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCC(=O)CCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O2/c1-2-3-4-5-7-10(12)8-6-9-11/h9H,2-8H2,1H3

> <INCHI_KEY>
UKCSOARNKKNOCN-UHFFFAOYSA-N

> <FORMULA>
C10H18O2

> <MOLECULAR_WEIGHT>
170.252

> <EXACT_MASS>
170.13067982

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
20.465325343042167

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-oxodecanal

> <ALOGPS_LOGP>
3.29

> <JCHEM_LOGP>
2.2513368099999997

> <ALOGPS_LOGS>
-2.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.694148302186939

> <JCHEM_PKA_STRONGEST_BASIC>
-6.8087132032727595

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
49.1936

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-oxodecanal

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0303883 (4-oxodecanal)

HMDB0303883
     RDKit          3D
4-oxodecanal
 30 29  0  0  0  0  0  0  0  0999 V2000
   -4.6006   -0.3006   -0.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7016    0.6142    0.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2838    0.0925    0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3024    0.9235    1.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0793    0.3920    0.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5444    0.3800   -0.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9281   -0.1588   -0.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3962   -0.2080   -1.7725 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6809   -0.6051    0.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0624   -1.0940    0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479   -0.0086   -0.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3636    1.0905   -0.6250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0626   -1.2211   -0.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0258    0.2063   -1.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4504   -0.6592    0.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9558    0.5226    1.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7897    1.6532    0.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0741    0.0580   -0.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2809   -0.9405    0.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5662    0.8295    2.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4076    1.9904    0.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865   -0.6572    1.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8350    0.9540    1.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1025   -0.3310   -1.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4663    1.3618   -1.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1484   -1.4941    1.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7089    0.1484    1.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9575   -1.9761   -0.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6452   -1.4086    1.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531   -0.1541   -0.8278 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  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
M  END
Download

PDB for HMDB0303883 (4-oxodecanal)

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      -6.724  -3.231   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.390  -4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.056  -3.231   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.723  -4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.389  -3.231   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.946  -3.231   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.055  -4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.612  -4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.279  -4.001   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.278  -3.231   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.613  -3.231   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       1.278  -1.691   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    7                                                       
CONECT    6    8    9                                                       
CONECT    7    5   10                                                       
CONECT    8    6   10                                                       
CONECT    9    6   11                                                       
CONECT   10    7    8   12                                                  
CONECT   11    9                                                            
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END
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3D PDB for HMDB0303883 (4-oxodecanal)

COMPND    HMDB0303883
HETATM    1  C1  UNL     1      -4.601  -0.301  -0.360  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.702   0.614   0.456  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.284   0.092   0.300  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.302   0.924   1.068  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.079   0.392   0.900  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.544   0.380  -0.538  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.928  -0.159  -0.645  1.00  0.00           C  
HETATM    8  O1  UNL     1       2.396  -0.208  -1.773  1.00  0.00           O  
HETATM    9  C8  UNL     1       2.681  -0.605   0.552  1.00  0.00           C  
HETATM   10  C9  UNL     1       4.062  -1.094   0.175  1.00  0.00           C  
HETATM   11  C10 UNL     1       4.848  -0.009  -0.475  1.00  0.00           C  
HETATM   12  O2  UNL     1       4.364   1.090  -0.625  1.00  0.00           O  
HETATM   13  H1  UNL     1      -4.063  -1.221  -0.691  1.00  0.00           H  
HETATM   14  H2  UNL     1      -5.026   0.206  -1.244  1.00  0.00           H  
HETATM   15  H3  UNL     1      -5.450  -0.659   0.259  1.00  0.00           H  
HETATM   16  H4  UNL     1      -3.956   0.523   1.540  1.00  0.00           H  
HETATM   17  H5  UNL     1      -3.790   1.653   0.093  1.00  0.00           H  
HETATM   18  H6  UNL     1      -2.074   0.058  -0.790  1.00  0.00           H  
HETATM   19  H7  UNL     1      -2.281  -0.940   0.677  1.00  0.00           H  
HETATM   20  H8  UNL     1      -1.566   0.830   2.145  1.00  0.00           H  
HETATM   21  H9  UNL     1      -1.408   1.990   0.771  1.00  0.00           H  
HETATM   22  H10 UNL     1       0.086  -0.657   1.258  1.00  0.00           H  
HETATM   23  H11 UNL     1       0.835   0.954   1.477  1.00  0.00           H  
HETATM   24  H12 UNL     1      -0.102  -0.331  -1.126  1.00  0.00           H  
HETATM   25  H13 UNL     1       0.466   1.362  -1.030  1.00  0.00           H  
HETATM   26  H14 UNL     1       2.148  -1.494   1.000  1.00  0.00           H  
HETATM   27  H15 UNL     1       2.709   0.148   1.349  1.00  0.00           H  
HETATM   28  H16 UNL     1       3.957  -1.976  -0.513  1.00  0.00           H  
HETATM   29  H17 UNL     1       4.645  -1.409   1.064  1.00  0.00           H  
HETATM   30  H18 UNL     1       5.853  -0.154  -0.828  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16   17
CONECT    3    4   18   19
CONECT    4    5   20   21
CONECT    5    6   22   23
CONECT    6    7   24   25
CONECT    7    8    8    9
CONECT    9   10   26   27
CONECT   10   11   28   29
CONECT   11   12   12   30
END
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SMILES for HMDB0303883 (4-oxodecanal)

CCCCCCC(=O)CCC=O
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INCHI for HMDB0303883 (4-oxodecanal)

InChI=1S/C10H18O2/c1-2-3-4-5-7-10(12)8-6-9-11/h9H,2-8H2,1H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC10H18O2
Average Molecular Weight170.252
Monoisotopic Molecular Weight170.13067982
IUPAC Name4-oxodecanal
Traditional Name4-oxodecanal
CAS Registry NumberNot Available
SMILES
CCCCCCC(=O)CCC=O
InChI Identifier
InChI=1S/C10H18O2/c1-2-3-4-5-7-10(12)8-6-9-11/h9H,2-8H2,1H3
InChI KeyUKCSOARNKKNOCN-UHFFFAOYSA-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
  • Ketone
  • Organic oxide
  • 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
logP3.29ALOGPS
logP2.25ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)14.69ChemAxon
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity49.19 m³·mol⁻¹ChemAxon
Polarizability20.47 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]+142.88432859911
AllCCS[M+H-H2O]+139.01832859911
AllCCS[M+Na]+147.51932859911
AllCCS[M+NH4]+146.48232859911
AllCCS[M-H]-144.55732859911
AllCCS[M+Na-2H]-146.20732859911
AllCCS[M+HCOO]-148.10532859911
DeepCCS[M+H]+145.1930932474
DeepCCS[M-H]-142.27930932474
DeepCCS[M-2H]-179.57630932474
DeepCCS[M+Na]+154.6830932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-oxodecanal,1TMS,isomer #1CCCCCCC(=CCC=O)O[Si](C)(C)C1536.0Semi standard non polar33892256
4-oxodecanal,1TMS,isomer #1CCCCCCC(=CCC=O)O[Si](C)(C)C1530.1Standard non polar33892256
4-oxodecanal,1TMS,isomer #1CCCCCCC(=CCC=O)O[Si](C)(C)C1661.2Standard polar33892256
4-oxodecanal,1TMS,isomer #2CCCCCC=C(CCC=O)O[Si](C)(C)C1536.3Semi standard non polar33892256
4-oxodecanal,1TMS,isomer #2CCCCCC=C(CCC=O)O[Si](C)(C)C1491.8Standard non polar33892256
4-oxodecanal,1TMS,isomer #2CCCCCC=C(CCC=O)O[Si](C)(C)C1619.6Standard polar33892256
4-oxodecanal,1TMS,isomer #3CCCCCCC(=O)CC=CO[Si](C)(C)C1560.8Semi standard non polar33892256
4-oxodecanal,1TMS,isomer #3CCCCCCC(=O)CC=CO[Si](C)(C)C1488.6Standard non polar33892256
4-oxodecanal,1TMS,isomer #3CCCCCCC(=O)CC=CO[Si](C)(C)C1711.1Standard polar33892256
4-oxodecanal,2TMS,isomer #1CCCCCCC(=CC=CO[Si](C)(C)C)O[Si](C)(C)C1758.4Semi standard non polar33892256
4-oxodecanal,2TMS,isomer #1CCCCCCC(=CC=CO[Si](C)(C)C)O[Si](C)(C)C1698.7Standard non polar33892256
4-oxodecanal,2TMS,isomer #1CCCCCCC(=CC=CO[Si](C)(C)C)O[Si](C)(C)C1685.9Standard polar33892256
4-oxodecanal,2TMS,isomer #2CCCCCC=C(CC=CO[Si](C)(C)C)O[Si](C)(C)C1696.9Semi standard non polar33892256
4-oxodecanal,2TMS,isomer #2CCCCCC=C(CC=CO[Si](C)(C)C)O[Si](C)(C)C1674.8Standard non polar33892256
4-oxodecanal,2TMS,isomer #2CCCCCC=C(CC=CO[Si](C)(C)C)O[Si](C)(C)C1712.9Standard polar33892256
4-oxodecanal,1TBDMS,isomer #1CCCCCCC(=CCC=O)O[Si](C)(C)C(C)(C)C1770.4Semi standard non polar33892256
4-oxodecanal,1TBDMS,isomer #1CCCCCCC(=CCC=O)O[Si](C)(C)C(C)(C)C1732.7Standard non polar33892256
4-oxodecanal,1TBDMS,isomer #1CCCCCCC(=CCC=O)O[Si](C)(C)C(C)(C)C1794.4Standard polar33892256
4-oxodecanal,1TBDMS,isomer #2CCCCCC=C(CCC=O)O[Si](C)(C)C(C)(C)C1759.0Semi standard non polar33892256
4-oxodecanal,1TBDMS,isomer #2CCCCCC=C(CCC=O)O[Si](C)(C)C(C)(C)C1690.2Standard non polar33892256
4-oxodecanal,1TBDMS,isomer #2CCCCCC=C(CCC=O)O[Si](C)(C)C(C)(C)C1767.2Standard polar33892256
4-oxodecanal,1TBDMS,isomer #3CCCCCCC(=O)CC=CO[Si](C)(C)C(C)(C)C1774.1Semi standard non polar33892256
4-oxodecanal,1TBDMS,isomer #3CCCCCCC(=O)CC=CO[Si](C)(C)C(C)(C)C1707.8Standard non polar33892256
4-oxodecanal,1TBDMS,isomer #3CCCCCCC(=O)CC=CO[Si](C)(C)C(C)(C)C1841.8Standard polar33892256
4-oxodecanal,2TBDMS,isomer #1CCCCCCC(=CC=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2212.1Semi standard non polar33892256
4-oxodecanal,2TBDMS,isomer #1CCCCCCC(=CC=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2069.0Standard non polar33892256
4-oxodecanal,2TBDMS,isomer #1CCCCCCC(=CC=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1929.9Standard polar33892256
4-oxodecanal,2TBDMS,isomer #2CCCCCC=C(CC=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2139.1Semi standard non polar33892256
4-oxodecanal,2TBDMS,isomer #2CCCCCC=C(CC=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2071.7Standard non polar33892256
4-oxodecanal,2TBDMS,isomer #2CCCCCC=C(CC=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1947.1Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-oxodecanal 10V, Positive-QTOFsplash10-00di-0900000000-ffe245b8c5a3c7b038412019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-oxodecanal 20V, Positive-QTOFsplash10-00du-9400000000-049f345fb076005687312019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-oxodecanal 40V, Positive-QTOFsplash10-052o-9000000000-180829444baf7c8fcd572019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-oxodecanal 10V, Negative-QTOFsplash10-014i-0900000000-720e009cd84de47594aa2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-oxodecanal 20V, Negative-QTOFsplash10-00kf-6900000000-64e16e95f3a99d8c424f2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-oxodecanal 40V, Negative-QTOFsplash10-0006-9100000000-7b4d9a0c2e7a1661aa7e2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-oxodecanal 10V, Positive-QTOFsplash10-0ac9-9500000000-223c0a4b14557e609e782021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-oxodecanal 20V, Positive-QTOFsplash10-0a5c-9100000000-3ea4f91bb89c42b73d4f2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-oxodecanal 40V, Positive-QTOFsplash10-0a4l-9000000000-e985131b77d425410fbc2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-oxodecanal 10V, Negative-QTOFsplash10-016r-0900000000-80edb44aa355b3fcf9d42021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-oxodecanal 20V, Negative-QTOFsplash10-07vl-6900000000-c2d77aa98c7221ab6d7d2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-oxodecanal 40V, Negative-QTOFsplash10-0a4l-9000000000-1518792eccf6bf7413cd2021-10-21Wishart 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 IDFDB029722
KNApSAcK IDNot Available
Chemspider ID4934336
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6428959
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