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Showing metabocard for 4-Decenal (HMDB0041014)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2012-09-12 02:38:43 UTC
Update Date2023-02-21 17:28:32 UTC
HMDB IDHMDB0041014
Secondary Accession Numbers
  • HMDB41014
Metabolite Identification
Common Name4-Decenal
Description4-Decenal 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. Thus, 4-decenal is considered to be a fatty aldehyde. 4-Decenal is an aldehydic, citrus, and fatty tasting compound. Based on a literature review very few articles have been published on 4-Decenal.
Structure
Data?1677000512
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0041014 (4-Decenal)


  Mrv0541 05061312192D          

 11 10  0  0  0  0            999 V2000
   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    1.7605    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
  6  5  1  0  0  0  0
  7  6  2  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
M  END
Download

3D MOL for HMDB0041014 (4-Decenal)

HMDB0041014
     RDKit          3D
4-Decenal
 29 28  0  0  0  0  0  0  0  0999 V2000
   -4.0990   -0.5700   -0.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0574    0.1744   -0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2141   -0.8146    0.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1551   -0.2277    1.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1989    0.6105    0.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4328   -0.2073   -0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7160   -0.4050   -0.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6507    0.1757    0.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    1.0716   -0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3176    0.2404   -1.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2722   -0.4168   -0.8962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1215   -0.1399   -0.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0460   -1.6285   -0.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8465   -0.4952   -1.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5425    0.8923    0.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4506    0.7748   -0.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7680   -1.5234   -0.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8442   -1.5010    1.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5441    0.3128    2.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5375   -1.0731    1.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8481    1.4095    0.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4730    1.2161    1.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2616   -0.6578   -1.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1526   -1.0416   -1.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2814    0.6517    1.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3071   -0.6806    0.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0385    1.8545   -0.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3031    1.6101    0.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9824    0.2293   -2.2812 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  2  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
  5 22  1  0
  6 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 HMDB0041014 (4-Decenal)


  Mrv0541 05061312192D          

 11 10  0  0  0  0            999 V2000
   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    1.7605    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
  6  5  1  0  0  0  0
  7  6  2  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
M  END
> <DATABASE_ID>
HMDB0041014

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC\C=C/CCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O/c1-2-3-4-5-6-7-8-9-10-11/h6-7,10H,2-5,8-9H2,1H3/b7-6-

> <INCHI_KEY>
CWRKZMLUDFBPAO-SREVYHEPSA-N

> <FORMULA>
C10H18O

> <MOLECULAR_WEIGHT>
154.2493

> <EXACT_MASS>
154.135765198

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
19.376997381315007

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4Z)-dec-4-enal

> <ALOGPS_LOGP>
3.98

> <JCHEM_LOGP>
3.068632878666666

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.720216202658936

> <JCHEM_PKA_STRONGEST_BASIC>
-6.95124539790127

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
49.6688

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4Z)-dec-4-enal

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0041014 (4-Decenal)

HMDB0041014
     RDKit          3D
4-Decenal
 29 28  0  0  0  0  0  0  0  0999 V2000
   -4.0990   -0.5700   -0.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0574    0.1744   -0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2141   -0.8146    0.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1551   -0.2277    1.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1989    0.6105    0.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4328   -0.2073   -0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7160   -0.4050   -0.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6507    0.1757    0.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    1.0716   -0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3176    0.2404   -1.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2722   -0.4168   -0.8962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1215   -0.1399   -0.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0460   -1.6285   -0.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8465   -0.4952   -1.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5425    0.8923    0.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4506    0.7748   -0.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7680   -1.5234   -0.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8442   -1.5010    1.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5441    0.3128    2.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5375   -1.0731    1.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8481    1.4095    0.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4730    1.2161    1.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2616   -0.6578   -1.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1526   -1.0416   -1.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2814    0.6517    1.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3071   -0.6806    0.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0385    1.8545   -0.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3031    1.6101    0.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9824    0.2293   -2.2812 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  2  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
  5 22  1  0
  6 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 HMDB0041014 (4-Decenal)

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      -0.357  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.976  -2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.644  -2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.977  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.311  -2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.645  -1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.645   0.206   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.311   0.976   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.311   2.516   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       7.645   3.286   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    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   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 HMDB0041014 (4-Decenal)

COMPND    HMDB0041014
HETATM    1  C1  UNL     1      -4.099  -0.570  -0.915  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.057   0.174  -0.095  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.214  -0.815   0.631  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.155  -0.228   1.491  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.199   0.610   0.682  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.433  -0.207  -0.344  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.716  -0.405  -0.407  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.651   0.176   0.550  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.608   1.072  -0.258  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.318   0.240  -1.258  1.00  0.00           C  
HETATM   11  O1  UNL     1       5.272  -0.417  -0.896  1.00  0.00           O  
HETATM   12  H1  UNL     1      -5.122  -0.140  -0.741  1.00  0.00           H  
HETATM   13  H2  UNL     1      -4.046  -1.629  -0.637  1.00  0.00           H  
HETATM   14  H3  UNL     1      -3.847  -0.495  -1.993  1.00  0.00           H  
HETATM   15  H4  UNL     1      -3.543   0.892   0.608  1.00  0.00           H  
HETATM   16  H5  UNL     1      -2.451   0.775  -0.791  1.00  0.00           H  
HETATM   17  H6  UNL     1      -1.768  -1.523  -0.108  1.00  0.00           H  
HETATM   18  H7  UNL     1      -2.844  -1.501   1.281  1.00  0.00           H  
HETATM   19  H8  UNL     1      -1.544   0.313   2.377  1.00  0.00           H  
HETATM   20  H9  UNL     1      -0.538  -1.073   1.901  1.00  0.00           H  
HETATM   21  H10 UNL     1      -0.848   1.410   0.194  1.00  0.00           H  
HETATM   22  H11 UNL     1       0.473   1.216   1.320  1.00  0.00           H  
HETATM   23  H12 UNL     1      -0.262  -0.658  -1.091  1.00  0.00           H  
HETATM   24  H13 UNL     1       2.153  -1.042  -1.216  1.00  0.00           H  
HETATM   25  H14 UNL     1       2.281   0.652   1.435  1.00  0.00           H  
HETATM   26  H15 UNL     1       3.307  -0.681   0.936  1.00  0.00           H  
HETATM   27  H16 UNL     1       3.038   1.855  -0.796  1.00  0.00           H  
HETATM   28  H17 UNL     1       4.303   1.610   0.420  1.00  0.00           H  
HETATM   29  H18 UNL     1       3.982   0.229  -2.281  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   21   22
CONECT    6    7    7   23
CONECT    7    8   24
CONECT    8    9   25   26
CONECT    9   10   27   28
CONECT   10   11   11   29
END
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SMILES for HMDB0041014 (4-Decenal)

CCCCC\C=C/CCC=O
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INCHI for HMDB0041014 (4-Decenal)

InChI=1S/C10H18O/c1-2-3-4-5-6-7-8-9-10-11/h6-7,10H,2-5,8-9H2,1H3/b7-6-
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC10H18O
Average Molecular Weight154.2493
Monoisotopic Molecular Weight154.135765198
IUPAC Name(4Z)-dec-4-enal
Traditional Name(4Z)-dec-4-enal
CAS Registry Number30390-50-2
SMILES
CCCCC\C=C/CCC=O
InChI Identifier
InChI=1S/C10H18O/c1-2-3-4-5-6-7-8-9-10-11/h6-7,10H,2-5,8-9H2,1H3/b7-6-
InChI KeyCWRKZMLUDFBPAO-SREVYHEPSA-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
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point78.00 to 80.00 °C. @ 10.00 mm HgThe Good Scents Company Information System
Water Solubility67.82 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.509 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.027 g/LALOGPS
logP3.98ALOGPS
logP3.07ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)15.72ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity49.67 m³·mol⁻¹ChemAxon
Polarizability19.38 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
DarkChem[M+H]+140.78631661259
DarkChem[M-H]-138.56831661259
DeepCCS[M+H]+142.95330932474
DeepCCS[M-H]-139.99830932474
DeepCCS[M-2H]-177.14730932474
DeepCCS[M+Na]+152.24630932474
AllCCS[M+H]+139.432859911
AllCCS[M+H-H2O]+135.432859911
AllCCS[M+NH4]+143.132859911
AllCCS[M+Na]+144.232859911
AllCCS[M-H]-143.132859911
AllCCS[M+Na-2H]-145.132859911
AllCCS[M+HCOO]-147.432859911

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. Predicted by Afia on May 17, 2022.7.66 minutes32390414
Predicted by Siyang on May 30, 202217.8017 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.78 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2202.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid569.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid227.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid405.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid425.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid768.2 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 Acid686.6 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)123.5 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1608.2 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid518.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1458.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid587.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid421.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate588.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA594.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water10.9 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-DecenalCCCCC\C=C/CCC=O1532.6Standard polar33892256
4-DecenalCCCCC\C=C/CCC=O1181.6Standard non polar33892256
4-DecenalCCCCC\C=C/CCC=O1194.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-Decenal,1TMS,isomer #1CCCCC/C=C\CC=CO[Si](C)(C)C1391.7Semi standard non polar33892256
4-Decenal,1TMS,isomer #1CCCCC/C=C\CC=CO[Si](C)(C)C1339.3Standard non polar33892256
4-Decenal,1TBDMS,isomer #1CCCCC/C=C\CC=CO[Si](C)(C)C(C)(C)C1614.6Semi standard non polar33892256
4-Decenal,1TBDMS,isomer #1CCCCC/C=C\CC=CO[Si](C)(C)C(C)(C)C1550.5Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Decenal GC-MS (Non-derivatized) - 70eV, Positivesplash10-057m-9100000000-755a1dcfb27c9a6c683d2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Decenal GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Decenal 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 - 4-Decenal 10V, Positive-QTOFsplash10-0a4i-1900000000-15b3f6f3398310ba91412016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Decenal 20V, Positive-QTOFsplash10-0a4r-9600000000-60bb4b8af3a9a87961592016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Decenal 40V, Positive-QTOFsplash10-052f-9000000000-fc2be8eeb876857b0b062016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Decenal 10V, Negative-QTOFsplash10-0udi-0900000000-7e15234360f325dfe5752016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Decenal 20V, Negative-QTOFsplash10-0udi-2900000000-4155df0fa4915186d0c02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Decenal 40V, Negative-QTOFsplash10-0006-9100000000-818b1212430ed8c62e4c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Decenal 10V, Positive-QTOFsplash10-00lu-9000000000-16ee52e0e583aeb5c0ed2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Decenal 20V, Positive-QTOFsplash10-066u-9000000000-52558e675f1257ed58f72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Decenal 40V, Positive-QTOFsplash10-05mo-9000000000-7e4978c770a950dbba0b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Decenal 10V, Negative-QTOFsplash10-0udi-0900000000-d2363ae8d4dbdcccda802021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Decenal 20V, Negative-QTOFsplash10-0udi-0900000000-4e6e8f36558afabdaa172021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Decenal 40V, Negative-QTOFsplash10-05mo-9000000000-2783d2c4412ec6c22a2c2021-09-22Wishart 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
  • Membrane
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.10 +/- 0.03 uMAdult (>18 years old)BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.65 +/- 0.17 uMAdult (>18 years old)Bothuremia details
Associated Disorders and Diseases
Disease References
Uremia
  1. Duranton F, Cohen G, De Smet R, Rodriguez M, Jankowski J, Vanholder R, Argiles A: Normal and pathologic concentrations of uremic toxins. J Am Soc Nephrol. 2012 Jul;23(7):1258-70. doi: 10.1681/ASN.2011121175. Epub 2012 May 24. [PubMed:22626821 ]
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB020878
KNApSAcK IDC00042393
Chemspider ID4515119
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5362620
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDMDB00029844
Good Scents IDrw1582031
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Duranton F, Cohen G, De Smet R, Rodriguez M, Jankowski J, Vanholder R, Argiles A: Normal and pathologic concentrations of uremic toxins. J Am Soc Nephrol. 2012 Jul;23(7):1258-70. doi: 10.1681/ASN.2011121175. Epub 2012 May 24. [PubMed:22626821 ]
  2. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .