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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 20:58:59 UTC

Update Date

2021-09-26 22:51:02 UTC

HMDB ID

HMDB0243751

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(Z)-11-Hexadecenal

Description

Cis-11-hexadecenal 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, cis-11-hexadecenal is considered to be a fatty aldehyde. Based on a literature review very few articles have been published on Cis-11-hexadecenal. This compound has been identified in human blood as reported by (PMID: 31557052 ). (z)-11-hexadecenal is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (Z)-11-Hexadecenal is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0243751
     RDKit          3D
(Z)-11-Hexadecenal
 47 46  0  0  0  0  0  0  0  0999 V2000
   -5.8878    2.2749    1.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9144    1.6183   -0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5002    0.1870   -0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0857   -0.0446    0.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0783    0.6469   -0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0793    0.1503   -1.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7971   -1.2778   -1.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4327   -1.6455   -0.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6830   -0.9738   -1.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0136   -1.3593   -0.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1779   -0.9869    0.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5420   -1.4137    1.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6680   -0.7898    0.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6095    0.7077    0.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7539    1.3516   -0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    0.9924   -1.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4749    1.3673   -2.4660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7729    1.9933    1.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9561    2.1326    1.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0301    3.3810    1.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9930    1.6286   -0.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3681    2.1708   -0.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6301   -0.2078   -1.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1924   -0.3804    0.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1108    0.3170    1.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9874   -1.1349    0.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1802    1.7517   -0.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3935    0.8073   -1.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5244   -1.8519   -0.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8834   -1.6159   -2.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3232   -2.7435   -0.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3786   -1.3089    0.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6861   -1.2038   -2.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5655    0.1258   -1.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7870   -0.7539   -1.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2811   -2.4093   -0.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4524   -1.5406    1.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0761    0.1001    0.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6057   -2.5244    1.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6685   -1.2216    2.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6486   -1.1059    0.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6492   -1.1488   -0.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6512    1.1434    0.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6796    0.9420    1.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6029    2.4489   -0.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7074    1.0353    0.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8503    0.3688   -1.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  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  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
M  END


  Mrv1533004191523012D          

 17 16  0  0  0  0            999 V2000
   -0.0513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6632    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3776    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  4  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0243751

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC=CCCCCCCCCCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h5-6,16H,2-4,7-15H2,1H3

> <INCHI_KEY>
AMTITFMUKRZZEE-UHFFFAOYSA-N

> <FORMULA>
C16H30O

> <MOLECULAR_WEIGHT>
238.415

> <EXACT_MASS>
238.229665586

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
32.40636402985494

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexadec-11-enal

> <ALOGPS_LOGP>
6.76

> <JCHEM_LOGP>
5.736044868666667

> <ALOGPS_LOGS>
-6.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.785514020317688

> <JCHEM_PKA_STRONGEST_BASIC>
-6.944305999531455

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
77.27479999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.04e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-hexadecenal

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0243751
     RDKit          3D
(Z)-11-Hexadecenal
 47 46  0  0  0  0  0  0  0  0999 V2000
   -5.8878    2.2749    1.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9144    1.6183   -0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5002    0.1870   -0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0857   -0.0446    0.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0783    0.6469   -0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0793    0.1503   -1.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7971   -1.2778   -1.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4327   -1.6455   -0.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6830   -0.9738   -1.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0136   -1.3593   -0.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1779   -0.9869    0.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5420   -1.4137    1.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6680   -0.7898    0.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6095    0.7077    0.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7539    1.3516   -0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    0.9924   -1.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4749    1.3673   -2.4660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7729    1.9933    1.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9561    2.1326    1.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0301    3.3810    1.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9930    1.6286   -0.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3681    2.1708   -0.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6301   -0.2078   -1.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1924   -0.3804    0.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1108    0.3170    1.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9874   -1.1349    0.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1802    1.7517   -0.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3935    0.8073   -1.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5244   -1.8519   -0.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8834   -1.6159   -2.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3232   -2.7435   -0.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3786   -1.3089    0.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6861   -1.2038   -2.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5655    0.1258   -1.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7870   -0.7539   -1.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2811   -2.4093   -0.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4524   -1.5406    1.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0761    0.1001    0.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6057   -2.5244    1.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6685   -1.2216    2.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6486   -1.1059    0.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6492   -1.1488   -0.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6512    1.1434    0.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6796    0.9420    1.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6029    2.4489   -0.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7074    1.0353    0.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8503    0.3688   -1.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  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  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
M  END

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0      -0.096   6.105   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.238   5.335   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.572   6.105   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.905   5.335   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.239   6.105   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.573   5.335   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.906   6.105   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.241   6.105   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.575   5.335   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      19.909   5.335   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      21.243   6.105   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   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

COMPND    HMDB0243751
HETATM    1  C1  UNL     1      -5.888   2.275   1.259  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.914   1.618  -0.085  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.500   0.187  -0.093  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.086  -0.045   0.403  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.078   0.647  -0.385  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.079   0.150  -1.056  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.797  -1.278  -1.125  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.433  -1.645  -0.584  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.683  -0.974  -1.327  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.014  -1.359  -0.769  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.178  -0.987   0.684  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.542  -1.414   1.165  1.00  0.00           C  
HETATM   13  C13 UNL     1       4.668  -0.790   0.416  1.00  0.00           C  
HETATM   14  C14 UNL     1       4.610   0.708   0.543  1.00  0.00           C  
HETATM   15  C15 UNL     1       5.754   1.352  -0.207  1.00  0.00           C  
HETATM   16  C16 UNL     1       5.665   0.992  -1.633  1.00  0.00           C  
HETATM   17  O1  UNL     1       6.475   1.367  -2.466  1.00  0.00           O  
HETATM   18  H1  UNL     1      -6.773   1.993   1.886  1.00  0.00           H  
HETATM   19  H2  UNL     1      -4.956   2.133   1.828  1.00  0.00           H  
HETATM   20  H3  UNL     1      -6.030   3.381   1.080  1.00  0.00           H  
HETATM   21  H4  UNL     1      -6.993   1.629  -0.420  1.00  0.00           H  
HETATM   22  H5  UNL     1      -5.368   2.171  -0.860  1.00  0.00           H  
HETATM   23  H6  UNL     1      -5.630  -0.208  -1.109  1.00  0.00           H  
HETATM   24  H7  UNL     1      -6.192  -0.380   0.575  1.00  0.00           H  
HETATM   25  H8  UNL     1      -4.111   0.317   1.481  1.00  0.00           H  
HETATM   26  H9  UNL     1      -3.987  -1.135   0.498  1.00  0.00           H  
HETATM   27  H10 UNL     1      -3.180   1.752  -0.415  1.00  0.00           H  
HETATM   28  H11 UNL     1      -1.394   0.807  -1.609  1.00  0.00           H  
HETATM   29  H12 UNL     1      -2.524  -1.852  -0.539  1.00  0.00           H  
HETATM   30  H13 UNL     1      -1.883  -1.616  -2.187  1.00  0.00           H  
HETATM   31  H14 UNL     1      -0.323  -2.743  -0.694  1.00  0.00           H  
HETATM   32  H15 UNL     1      -0.379  -1.309   0.478  1.00  0.00           H  
HETATM   33  H16 UNL     1       0.686  -1.204  -2.408  1.00  0.00           H  
HETATM   34  H17 UNL     1       0.565   0.126  -1.182  1.00  0.00           H  
HETATM   35  H18 UNL     1       2.787  -0.754  -1.326  1.00  0.00           H  
HETATM   36  H19 UNL     1       2.281  -2.409  -0.891  1.00  0.00           H  
HETATM   37  H20 UNL     1       1.452  -1.541   1.334  1.00  0.00           H  
HETATM   38  H21 UNL     1       2.076   0.100   0.874  1.00  0.00           H  
HETATM   39  H22 UNL     1       3.606  -2.524   1.003  1.00  0.00           H  
HETATM   40  H23 UNL     1       3.669  -1.222   2.258  1.00  0.00           H  
HETATM   41  H24 UNL     1       5.649  -1.106   0.840  1.00  0.00           H  
HETATM   42  H25 UNL     1       4.649  -1.149  -0.634  1.00  0.00           H  
HETATM   43  H26 UNL     1       3.651   1.143   0.178  1.00  0.00           H  
HETATM   44  H27 UNL     1       4.680   0.942   1.627  1.00  0.00           H  
HETATM   45  H28 UNL     1       5.603   2.449  -0.134  1.00  0.00           H  
HETATM   46  H29 UNL     1       6.707   1.035   0.267  1.00  0.00           H  
HETATM   47  H30 UNL     1       4.850   0.369  -1.969  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3   21   22
CONECT    3    4   23   24
CONECT    4    5   25   26
CONECT    5    6    6   27
CONECT    6    7   28
CONECT    7    8   29   30
CONECT    8    9   31   32
CONECT    9   10   33   34
CONECT   10   11   35   36
CONECT   11   12   37   38
CONECT   12   13   39   40
CONECT   13   14   41   42
CONECT   14   15   43   44
CONECT   15   16   45   46
CONECT   16   17   17   47
END

HMDB0243751
     RDKit          3D
(Z)-11-Hexadecenal
 47 46  0  0  0  0  0  0  0  0999 V2000
   -5.8878    2.2749    1.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9144    1.6183   -0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5002    0.1870   -0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0857   -0.0446    0.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0783    0.6469   -0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0793    0.1503   -1.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7971   -1.2778   -1.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4327   -1.6455   -0.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6830   -0.9738   -1.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0136   -1.3593   -0.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1779   -0.9869    0.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5420   -1.4137    1.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6680   -0.7898    0.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6095    0.7077    0.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7539    1.3516   -0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    0.9924   -1.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4749    1.3673   -2.4660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7729    1.9933    1.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9561    2.1326    1.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0301    3.3810    1.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9930    1.6286   -0.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3681    2.1708   -0.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6301   -0.2078   -1.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1924   -0.3804    0.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1108    0.3170    1.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9874   -1.1349    0.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1802    1.7517   -0.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3935    0.8073   -1.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5244   -1.8519   -0.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8834   -1.6159   -2.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3232   -2.7435   -0.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3786   -1.3089    0.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6861   -1.2038   -2.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5655    0.1258   -1.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7870   -0.7539   -1.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2811   -2.4093   -0.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4524   -1.5406    1.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0761    0.1001    0.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6057   -2.5244    1.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6685   -1.2216    2.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6486   -1.1059    0.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6492   -1.1488   -0.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6512    1.1434    0.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6796    0.9420    1.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6029    2.4489   -0.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7074    1.0353    0.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8503    0.3688   -1.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  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  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(Z,Z)-11,13-Hexadecadienal	MeSH
11-Hexadecenal	MeSH
11-Hexadecenal, (e)-isomer	MeSH
11-Hexadecynal	MeSH

Chemical Formula

C₁₆H₃₀O

Average Molecular Weight

238.415

Monoisotopic Molecular Weight

238.229665586

IUPAC Name

hexadec-11-enal

Traditional Name

11-hexadecenal

CAS Registry Number

Not Available

SMILES

CCCCC=CCCCCCCCCCC=O

InChI Identifier

InChI=1S/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h5-6,16H,2-4,7-15H2,1H3

InChI Key

AMTITFMUKRZZEE-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
Alpha-hydrogen aldehyde
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	6.76	ALOGPS
logP	5.74	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Acidic)	17.79	ChemAxon
pKa (Strongest Basic)	-6.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	77.27 m³·mol⁻¹	ChemAxon
Polarizability	32.41 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	165.838	30932474
DeepCCS	[M-H]-	161.819	30932474
DeepCCS	[M-2H]-	199.374	30932474
DeepCCS	[M+Na]+	175.036	30932474
AllCCS	[M+H]+	166.7	32859911
AllCCS	[M+H-H2O]+	163.3	32859911
AllCCS	[M+NH4]+	169.7	32859911
AllCCS	[M+Na]+	170.6	32859911
AllCCS	[M-H]-	169.3	32859911
AllCCS	[M+Na-2H]-	170.7	32859911
AllCCS	[M+HCOO]-	172.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	25.0402 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.61 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2973.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	788.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	298.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	504.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	581.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1087.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	934.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	110.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2302.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	682.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1963.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	848.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	544.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	752.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	731.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(Z)-11-Hexadecenal	CCCCC=CCCCCCCCCCC=O	2171.0	Standard polar	33892256
(Z)-11-Hexadecenal	CCCCC=CCCCCCCCCCC=O	1774.2	Standard non polar	33892256
(Z)-11-Hexadecenal	CCCCC=CCCCCCCCCCC=O	1807.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(Z)-11-Hexadecenal,1TMS,isomer #1	CCCCC=CCCCCCCCCC=CO[Si](C)(C)C	2001.2	Semi standard non polar	33892256
(Z)-11-Hexadecenal,1TMS,isomer #1	CCCCC=CCCCCCCCCC=CO[Si](C)(C)C	1910.2	Standard non polar	33892256
(Z)-11-Hexadecenal,1TMS,isomer #1	CCCCC=CCCCCCCCCC=CO[Si](C)(C)C	1960.3	Standard polar	33892256
(Z)-11-Hexadecenal,1TBDMS,isomer #1	CCCCC=CCCCCCCCCC=CO[Si](C)(C)C(C)(C)C	2216.4	Semi standard non polar	33892256
(Z)-11-Hexadecenal,1TBDMS,isomer #1	CCCCC=CCCCCCCCCC=CO[Si](C)(C)C(C)(C)C	2096.0	Standard non polar	33892256
(Z)-11-Hexadecenal,1TBDMS,isomer #1	CCCCC=CCCCCCCCCC=CO[Si](C)(C)C(C)(C)C	2062.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-11-Hexadecenal GC-MS (Non-derivatized) - 70eV, Positive	splash10-01ot-8910000000-9819066def40bbd928a8	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-11-Hexadecenal 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 - (Z)-11-Hexadecenal 10V, Positive-QTOF	splash10-001a-9440000000-c9c6c82dce38733b928d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-11-Hexadecenal 20V, Positive-QTOF	splash10-0apj-9100000000-7948d8e2c5c6764ef676	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-11-Hexadecenal 40V, Positive-QTOF	splash10-0aou-9000000000-e17037901510873016d9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-11-Hexadecenal 10V, Negative-QTOF	splash10-000i-0090000000-0a6dd90f6443760f4b2c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-11-Hexadecenal 20V, Negative-QTOF	splash10-000i-0090000000-d56a24b1a5cd262becd5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-11-Hexadecenal 40V, Negative-QTOF	splash10-0006-9510000000-a871445f9021a69b1be5	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

55910

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

62073

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for (Z)-11-Hexadecenal (HMDB0243751)

MOL for HMDB0243751 ((Z)-11-Hexadecenal)

3D MOL for HMDB0243751 ((Z)-11-Hexadecenal)

3D SDF for HMDB0243751 ((Z)-11-Hexadecenal)

3D-SDF for HMDB0243751 ((Z)-11-Hexadecenal)

PDB for HMDB0243751 ((Z)-11-Hexadecenal)

3D PDB for HMDB0243751 ((Z)-11-Hexadecenal)

SMILES for HMDB0243751 ((Z)-11-Hexadecenal)

INCHI for HMDB0243751 ((Z)-11-Hexadecenal)

Structure for HMDB0243751 ((Z)-11-Hexadecenal)

3D Structure for HMDB0243751 ((Z)-11-Hexadecenal)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra