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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:26:12 UTC

Update Date

2022-03-07 02:54:09 UTC

HMDB ID

HMDB0034561

Secondary Accession Numbers

HMDB34561

Metabolite Identification

Common Name

Houttuynin

Description

Houttuynin belongs to the class of organic compounds known as fatty aldehydes. These are long chain aldehydes with a chain of at least 12 carbon atoms. Thus, houttuynin is considered to be a fatty aldehyde. Based on a literature review a small amount of articles have been published on Houttuynin.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0034561
     RDKit          3D
Houttuynin
 42 41  0  0  0  0  0  0  0  0999 V2000
   -3.7699    2.2314   -1.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9313    1.1406   -0.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7217    1.1870    0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7870    0.1362    1.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8644   -1.2539    0.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7198   -1.6843   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3847   -1.6522    0.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6492   -2.1111   -0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0441   -2.1294    0.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446   -0.7994    0.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5523    0.2239   -0.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0567    1.5273    0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3770    2.2801    0.7417 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4557    1.9827   -0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1707    0.9840   -1.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0099    0.9538   -2.3090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6933    2.3992   -1.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2436    3.1440   -1.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2878    1.8885   -2.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8705    1.3005   -0.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0272    0.1631   -1.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7633    2.1889    0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7754    1.1458   -0.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6922    0.3007    2.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9139    0.3186    2.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9680   -1.9986    1.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7860   -1.3343    0.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7014   -1.1720   -1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9134   -2.7657   -0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1464   -0.6158    0.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4454   -2.3071    1.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5591   -1.5003   -1.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3911   -3.1573   -0.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2065   -2.8800    1.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7071   -2.4336   -0.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0162   -0.4211    1.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6065   -0.9257    0.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5428    0.3987   -0.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2677   -0.1442   -1.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0019    2.1847    0.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4165    2.9194   -0.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8310    0.2869   -0.6150 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  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
M  END


  Mrv0541 05061307542D          

 16 15  0  0  0  0            999 V2000
   -6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7586    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0441    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3296    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6151    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9007    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1862    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4717    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2427    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6717    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3862    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9572    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1006    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9572    2.7474    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  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  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  2  0  0  0  0
 16 14  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034561

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCC(=O)CC=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-14(16)12-13-15/h13H,2-12H2,1H3

> <INCHI_KEY>
XLYLQUQHYUOPIW-UHFFFAOYSA-N

> <FORMULA>
C14H26O2

> <MOLECULAR_WEIGHT>
226.355

> <EXACT_MASS>
226.193280076

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
29.01479965343988

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-oxotetradecanal

> <ALOGPS_LOGP>
5.10

> <JCHEM_LOGP>
4.541545834000001

> <ALOGPS_LOGS>
-4.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.140494881482041

> <JCHEM_PKA_STRONGEST_BASIC>
-6.962187879457954

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
67.64939999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-oxotetradecanal

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034561
     RDKit          3D
Houttuynin
 42 41  0  0  0  0  0  0  0  0999 V2000
   -3.7699    2.2314   -1.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9313    1.1406   -0.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7217    1.1870    0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7870    0.1362    1.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8644   -1.2539    0.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7198   -1.6843   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3847   -1.6522    0.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6492   -2.1111   -0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0441   -2.1294    0.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446   -0.7994    0.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5523    0.2239   -0.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0567    1.5273    0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3770    2.2801    0.7417 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4557    1.9827   -0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1707    0.9840   -1.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0099    0.9538   -2.3090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6933    2.3992   -1.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2436    3.1440   -1.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2878    1.8885   -2.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8705    1.3005   -0.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0272    0.1631   -1.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7633    2.1889    0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7754    1.1458   -0.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6922    0.3007    2.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9139    0.3186    2.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9680   -1.9986    1.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7860   -1.3343    0.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7014   -1.1720   -1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9134   -2.7657   -0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1464   -0.6158    0.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4454   -2.3071    1.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5591   -1.5003   -1.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3911   -3.1573   -0.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2065   -2.8800    1.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7071   -2.4336   -0.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0162   -0.4211    1.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6065   -0.9257    0.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5428    0.3987   -0.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2677   -0.1442   -1.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0019    2.1847    0.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4165    2.9194   -0.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8310    0.2869   -0.6150 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  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
M  END

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     -12.884   7.438   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.550   6.668   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.216   7.438   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.883   6.668   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.549   7.438   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.215   6.668   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.882   7.438   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.548   6.668   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.214   7.438   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.881   6.668   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.453   7.438   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.121   7.438   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.454   6.668   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.787   6.668   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.788   7.438   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       1.787   5.128   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   14                                                       
CONECT   12   13   14                                                       
CONECT   13   12   15                                                       
CONECT   14   11   12   16                                                  
CONECT   15   13                                                            
CONECT   16   14                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

COMPND    HMDB0034561
HETATM    1  C1  UNL     1      -3.770   2.231  -1.633  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.931   1.141  -0.591  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.722   1.187   0.298  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.787   0.136   1.380  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.864  -1.254   0.851  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.720  -1.684  -0.002  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.385  -1.652   0.670  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.649  -2.111  -0.314  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.044  -2.129   0.224  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.545  -0.799   0.686  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.552   0.224  -0.443  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.057   1.527   0.064  1.00  0.00           C  
HETATM   13  O1  UNL     1       2.377   2.280   0.742  1.00  0.00           O  
HETATM   14  C13 UNL     1       4.456   1.983  -0.242  1.00  0.00           C  
HETATM   15  C14 UNL     1       5.171   0.984  -1.087  1.00  0.00           C  
HETATM   16  O2  UNL     1       5.010   0.954  -2.309  1.00  0.00           O  
HETATM   17  H1  UNL     1      -2.693   2.399  -1.830  1.00  0.00           H  
HETATM   18  H2  UNL     1      -4.244   3.144  -1.270  1.00  0.00           H  
HETATM   19  H3  UNL     1      -4.288   1.888  -2.559  1.00  0.00           H  
HETATM   20  H4  UNL     1      -4.871   1.301  -0.046  1.00  0.00           H  
HETATM   21  H5  UNL     1      -4.027   0.163  -1.119  1.00  0.00           H  
HETATM   22  H6  UNL     1      -2.763   2.189   0.820  1.00  0.00           H  
HETATM   23  H7  UNL     1      -1.775   1.146  -0.243  1.00  0.00           H  
HETATM   24  H8  UNL     1      -3.692   0.301   2.002  1.00  0.00           H  
HETATM   25  H9  UNL     1      -1.914   0.319   2.040  1.00  0.00           H  
HETATM   26  H10 UNL     1      -2.968  -1.999   1.669  1.00  0.00           H  
HETATM   27  H11 UNL     1      -3.786  -1.334   0.234  1.00  0.00           H  
HETATM   28  H12 UNL     1      -1.701  -1.172  -1.007  1.00  0.00           H  
HETATM   29  H13 UNL     1      -1.913  -2.766  -0.267  1.00  0.00           H  
HETATM   30  H14 UNL     1      -0.146  -0.616   0.965  1.00  0.00           H  
HETATM   31  H15 UNL     1      -0.445  -2.307   1.564  1.00  0.00           H  
HETATM   32  H16 UNL     1       0.559  -1.500  -1.227  1.00  0.00           H  
HETATM   33  H17 UNL     1       0.391  -3.157  -0.597  1.00  0.00           H  
HETATM   34  H18 UNL     1       2.206  -2.880   1.010  1.00  0.00           H  
HETATM   35  H19 UNL     1       2.707  -2.434  -0.633  1.00  0.00           H  
HETATM   36  H20 UNL     1       2.016  -0.421   1.587  1.00  0.00           H  
HETATM   37  H21 UNL     1       3.606  -0.926   0.984  1.00  0.00           H  
HETATM   38  H22 UNL     1       1.543   0.399  -0.847  1.00  0.00           H  
HETATM   39  H23 UNL     1       3.268  -0.144  -1.204  1.00  0.00           H  
HETATM   40  H24 UNL     1       5.002   2.185   0.683  1.00  0.00           H  
HETATM   41  H25 UNL     1       4.417   2.919  -0.840  1.00  0.00           H  
HETATM   42  H26 UNL     1       5.831   0.287  -0.615  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3   20   21
CONECT    3    4   22   23
CONECT    4    5   24   25
CONECT    5    6   26   27
CONECT    6    7   28   29
CONECT    7    8   30   31
CONECT    8    9   32   33
CONECT    9   10   34   35
CONECT   10   11   36   37
CONECT   11   12   38   39
CONECT   12   13   13   14
CONECT   14   15   40   41
CONECT   15   16   16   42
END

HMDB0034561
     RDKit          3D
Houttuynin
 42 41  0  0  0  0  0  0  0  0999 V2000
   -3.7699    2.2314   -1.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9313    1.1406   -0.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7217    1.1870    0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7870    0.1362    1.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8644   -1.2539    0.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7198   -1.6843   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3847   -1.6522    0.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6492   -2.1111   -0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0441   -2.1294    0.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446   -0.7994    0.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5523    0.2239   -0.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0567    1.5273    0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3770    2.2801    0.7417 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4557    1.9827   -0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1707    0.9840   -1.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0099    0.9538   -2.3090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6933    2.3992   -1.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2436    3.1440   -1.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2878    1.8885   -2.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8705    1.3005   -0.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0272    0.1631   -1.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7633    2.1889    0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7754    1.1458   -0.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6922    0.3007    2.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9139    0.3186    2.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9680   -1.9986    1.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7860   -1.3343    0.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7014   -1.1720   -1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9134   -2.7657   -0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1464   -0.6158    0.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4454   -2.3071    1.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5591   -1.5003   -1.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3911   -3.1573   -0.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2065   -2.8800    1.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7071   -2.4336   -0.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0162   -0.4211    1.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6065   -0.9257    0.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5428    0.3987   -0.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2677   -0.1442   -1.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0019    2.1847    0.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4165    2.9194   -0.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8310    0.2869   -0.6150 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  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-oxo-Dodecanal	HMDB
Decanol acetaldehyde	HMDB
Decanoyl acetaldehyde	HMDB
Decanoylacetaldehyde	HMDB
Houttuynine	HMDB

Chemical Formula

C₁₄H₂₆O₂

Average Molecular Weight

226.355

Monoisotopic Molecular Weight

226.193280076

IUPAC Name

3-oxotetradecanal

Traditional Name

3-oxotetradecanal

CAS Registry Number

56505-80-7

SMILES

CCCCCCCCCCCC(=O)CC=O

InChI Identifier

InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-14(16)12-13-15/h13H,2-12H2,1H3

InChI Key

XLYLQUQHYUOPIW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty aldehydes. These are long chain aldehydes with a chain of at least 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty aldehydes

Direct Parent

Fatty aldehydes

Alternative Parents

Substituents

Fatty aldehyde
1,3-dicarbonyl compound
Beta-ketoaldehyde
Alpha-hydrogen aldehyde
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Fatty aldehydes (LMFA06000189 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0034561)
Cell membrane (HMDB: HMDB0034561)

Biofluid or Excreta

Urine (HMDB: HMDB0034561)

Cellular substructure

Membrane (HMDB: HMDB0034561)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034561)

Source

Endogenous

Endogenous (HMDB: HMDB0034561)

Plant

Plant (HMDB: HMDB0034561)

Animal

Animal (HMDB: HMDB0034561)

Exogenous

Food

Food (HMDB: HMDB0034561)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0034561)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0034561)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0034561)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0034561)

Nutrient

Nutrient (HMDB: HMDB0034561)

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	6 - 8 °C	Not Available
Boiling Point	277.00 to 278.00 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	222.7 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	3.409 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0024 g/L	ALOGPS
logP	5.1	ALOGPS
logP	4.54	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	7.14	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	34.14 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	67.65 m³·mol⁻¹	ChemAxon
Polarizability	29.01 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	159.751	30932474
DeepCCS	[M-H]-	155.73	30932474
DeepCCS	[M-2H]-	193.507	30932474
DeepCCS	[M+Na]+	169.171	30932474
AllCCS	[M+H]+	160.7	32859911
AllCCS	[M+H-H2O]+	157.3	32859911
AllCCS	[M+NH4]+	163.9	32859911
AllCCS	[M+Na]+	164.8	32859911
AllCCS	[M-H]-	161.9	32859911
AllCCS	[M+Na-2H]-	163.1	32859911
AllCCS	[M+HCOO]-	164.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Houttuynin	CCCCCCCCCCCC(=O)CC=O	2291.1	Standard polar	33892256
Houttuynin	CCCCCCCCCCCC(=O)CC=O	1683.7	Standard non polar	33892256
Houttuynin	CCCCCCCCCCCC(=O)CC=O	1730.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Houttuynin,1TMS,isomer #1	CCCCCCCCCCCC(=CC=O)O[Si](C)(C)C	1954.5	Semi standard non polar	33892256
Houttuynin,1TMS,isomer #1	CCCCCCCCCCCC(=CC=O)O[Si](C)(C)C	1899.0	Standard non polar	33892256
Houttuynin,1TMS,isomer #2	CCCCCCCCCCC=C(CC=O)O[Si](C)(C)C	1953.4	Semi standard non polar	33892256
Houttuynin,1TMS,isomer #2	CCCCCCCCCCC=C(CC=O)O[Si](C)(C)C	1885.2	Standard non polar	33892256
Houttuynin,1TMS,isomer #3	CCCCCCCCCCCC(=O)C=CO[Si](C)(C)C	1938.3	Semi standard non polar	33892256
Houttuynin,1TMS,isomer #3	CCCCCCCCCCCC(=O)C=CO[Si](C)(C)C	1890.4	Standard non polar	33892256
Houttuynin,2TMS,isomer #1	CCCCCCCCCCC=C(C=CO[Si](C)(C)C)O[Si](C)(C)C	2125.6	Semi standard non polar	33892256
Houttuynin,2TMS,isomer #1	CCCCCCCCCCC=C(C=CO[Si](C)(C)C)O[Si](C)(C)C	2059.5	Standard non polar	33892256
Houttuynin,1TBDMS,isomer #1	CCCCCCCCCCCC(=CC=O)O[Si](C)(C)C(C)(C)C	2183.4	Semi standard non polar	33892256
Houttuynin,1TBDMS,isomer #1	CCCCCCCCCCCC(=CC=O)O[Si](C)(C)C(C)(C)C	2105.4	Standard non polar	33892256
Houttuynin,1TBDMS,isomer #2	CCCCCCCCCCC=C(CC=O)O[Si](C)(C)C(C)(C)C	2182.5	Semi standard non polar	33892256
Houttuynin,1TBDMS,isomer #2	CCCCCCCCCCC=C(CC=O)O[Si](C)(C)C(C)(C)C	2075.0	Standard non polar	33892256
Houttuynin,1TBDMS,isomer #3	CCCCCCCCCCCC(=O)C=CO[Si](C)(C)C(C)(C)C	2174.0	Semi standard non polar	33892256
Houttuynin,1TBDMS,isomer #3	CCCCCCCCCCCC(=O)C=CO[Si](C)(C)C(C)(C)C	2107.1	Standard non polar	33892256
Houttuynin,2TBDMS,isomer #1	CCCCCCCCCCC=C(C=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2597.1	Semi standard non polar	33892256
Houttuynin,2TBDMS,isomer #1	CCCCCCCCCCC=C(C=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2396.2	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Houttuynin GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-9300000000-8942e91dc8e8a85fa50d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Houttuynin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Houttuynin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Houttuynin 10V, Positive-QTOF	splash10-004i-1290000000-d82780ed9a0c32735be6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Houttuynin 20V, Positive-QTOF	splash10-0adl-9730000000-ce0a98cdf58f8318271d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Houttuynin 40V, Positive-QTOF	splash10-0006-9200000000-d250de925a98f5bc1d59	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Houttuynin 10V, Negative-QTOF	splash10-004i-0090000000-766e620e8debf1f4d4d3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Houttuynin 20V, Negative-QTOF	splash10-004i-7590000000-444140650dfed0195d4d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Houttuynin 40V, Negative-QTOF	splash10-0006-9100000000-f4daca72d193db029f40	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Houttuynin 10V, Negative-QTOF	splash10-004i-0090000000-6c6d923a7644bf907b73	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Houttuynin 20V, Negative-QTOF	splash10-0006-9150000000-c06e3714b0f0119a732b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Houttuynin 40V, Negative-QTOF	splash10-0006-9100000000-a07cdce37817ec22485e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Houttuynin 10V, Positive-QTOF	splash10-0kcs-9420000000-8e0d823c2f1d4e2e67c8	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Houttuynin 20V, Positive-QTOF	splash10-0apj-9100000000-a5929ced4130136dff62	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Houttuynin 40V, Positive-QTOF	splash10-0a5c-9000000000-74f5cce87f15c1d352b3	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14443308

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1419381

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Houttuynin (HMDB0034561)

MOL for HMDB0034561 (Houttuynin)

3D MOL for HMDB0034561 (Houttuynin)

3D SDF for HMDB0034561 (Houttuynin)

3D-SDF for HMDB0034561 (Houttuynin)

PDB for HMDB0034561 (Houttuynin)

3D PDB for HMDB0034561 (Houttuynin)

SMILES for HMDB0034561 (Houttuynin)

INCHI for HMDB0034561 (Houttuynin)

Structure for HMDB0034561 (Houttuynin)

3D Structure for HMDB0034561 (Houttuynin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra