Hmdb loader

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
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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
Physiological effect
Health effectOrganoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial applicationBiological role
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
Predicted Chromatographic Properties
Spectra
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.. .