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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:10:46 UTC

Update Date

2021-09-26 22:53:17 UTC

HMDB ID

HMDB0245072

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-Chlorohexadecanal

Description

2-Chlorohexadecanal belongs to the class of organic compounds known as organochlorides. Organochlorides are compounds containing a chemical bond between a carbon atom and a chlorine atom. Thus, 2-chlorohexadecanal is considered to be a fatty aldehyde. Based on a literature review a significant number of articles have been published on 2-Chlorohexadecanal. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-chlorohexadecanal is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Chlorohexadecanal 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

HMDB0245072
     RDKit          3D
2-Chlorohexadecanal
 49 48  0  0  0  0  0  0  0  0999 V2000
    4.7246    2.3590   -0.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5518    1.3086    0.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6036    0.2002    0.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9674   -0.3429   -0.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0200   -1.4553   -0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9036   -1.0214    0.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0336   -2.2413    1.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4346   -2.8247   -0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4166   -2.0454   -1.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6913   -1.4350   -0.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5478   -0.3464    0.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8881    0.2540    0.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5633    0.8241   -0.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9015    1.4638   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4589    1.9948   -1.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6511    0.6140   -2.4520 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.7046    2.7364   -1.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6925    3.8842   -0.7615 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2259    3.3661   -0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6186    2.0906   -1.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7368    2.4615    0.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2517    0.8414   -0.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1216    1.7251    1.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2624   -0.6111    1.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9156    0.5287    1.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7818   -0.7109   -1.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4601    0.4545   -0.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5413   -2.2942    0.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6082   -1.8642   -1.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3083   -0.2307    0.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3516   -0.6928    1.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3799   -2.0752    1.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7419   -3.0706    1.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1459   -3.7547    0.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2629   -3.3633   -0.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2372   -1.1481   -1.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5381   -2.5736   -2.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4421   -2.2159   -0.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1119   -0.9404   -1.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9599    0.4758   -0.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9347   -0.5764    1.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6843    1.0723    1.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4782   -0.5026    1.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9227    1.5974   -0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7699    0.0428   -1.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6601    2.3572    0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5853    0.7603    0.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6432    2.6511   -1.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6529    2.2732   -1.3612 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  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 17 49  1  0
M  END

  Mrv1652309112100112D          

 18 17  0  0  0  0            999 V2000
    7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    6.2388    0.0000 Cl  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
  4  5  1  0  0  0  0
  5  6  1  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
 15 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245072

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCC(Cl)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H31ClO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(17)15-18/h15-16H,2-14H2,1H3

> <INCHI_KEY>
AUGQGGLBBDGNTG-UHFFFAOYSA-N

> <FORMULA>
C16H31ClO

> <MOLECULAR_WEIGHT>
274.87

> <EXACT_MASS>
274.2063433

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
35.390683463202464

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-chlorohexadecanal

> <ALOGPS_LOGP>
7.26

> <JCHEM_LOGP>
6.5814924606666665

> <ALOGPS_LOGS>
-6.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.951221340400117

> <JCHEM_PKA_STRONGEST_BASIC>
-7.350379269413546

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
80.70139999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.20e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-chloropalmitaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0245072
     RDKit          3D
2-Chlorohexadecanal
 49 48  0  0  0  0  0  0  0  0999 V2000
    4.7246    2.3590   -0.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5518    1.3086    0.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6036    0.2002    0.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9674   -0.3429   -0.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0200   -1.4553   -0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9036   -1.0214    0.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0336   -2.2413    1.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4346   -2.8247   -0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4166   -2.0454   -1.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6913   -1.4350   -0.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5478   -0.3464    0.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8881    0.2540    0.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5633    0.8241   -0.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9015    1.4638   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4589    1.9948   -1.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6511    0.6140   -2.4520 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.7046    2.7364   -1.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6925    3.8842   -0.7615 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2259    3.3661   -0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6186    2.0906   -1.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7368    2.4615    0.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2517    0.8414   -0.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1216    1.7251    1.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2624   -0.6111    1.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9156    0.5287    1.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7818   -0.7109   -1.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4601    0.4545   -0.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5413   -2.2942    0.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6082   -1.8642   -1.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3083   -0.2307    0.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3516   -0.6928    1.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3799   -2.0752    1.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7419   -3.0706    1.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1459   -3.7547    0.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2629   -3.3633   -0.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2372   -1.1481   -1.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5381   -2.5736   -2.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4421   -2.2159   -0.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1119   -0.9404   -1.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9599    0.4758   -0.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9347   -0.5764    1.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6843    1.0723    1.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4782   -0.5026    1.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9227    1.5974   -0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7699    0.0428   -1.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6601    2.3572    0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5853    0.7603    0.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6432    2.6511   -1.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6529    2.2732   -1.3612 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  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 17 49  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      14.836  10.106   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.504  10.106   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.837   9.336   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.171  10.106   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.505   9.336   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.838  10.106   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      24.172   9.336   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      25.506  10.106   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      26.839   9.336   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      28.173  10.106   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      29.507   9.336   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      30.840  10.106   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      32.174   9.336   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      33.508  10.106   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      34.842   9.336   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      36.175  10.106   0.000  0.00  0.00           O+0
HETATM   18 Cl   UNK     0      33.508  11.646   0.000  0.00  0.00          Cl+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   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   34    0
END

COMPND    HMDB0245072
HETATM    1  C1  UNL     1       4.725   2.359  -0.294  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.552   1.309   0.414  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.604   0.200   0.845  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.967  -0.343  -0.397  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.020  -1.455  -0.046  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.904  -1.021   0.865  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.034  -2.241   1.115  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.435  -2.825  -0.100  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.417  -2.045  -1.006  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.691  -1.435  -0.577  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.548  -0.346   0.423  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.888   0.254   0.850  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.563   0.824  -0.349  1.00  0.00           C  
HETATM   14  C14 UNL     1      -4.902   1.464  -0.000  1.00  0.00           C  
HETATM   15  C15 UNL     1      -5.459   1.995  -1.326  1.00  0.00           C  
HETATM   16 CL1  UNL     1      -5.651   0.614  -2.452  1.00  0.00          CL  
HETATM   17  C16 UNL     1      -6.705   2.736  -1.149  1.00  0.00           C  
HETATM   18  O1  UNL     1      -6.692   3.884  -0.762  1.00  0.00           O  
HETATM   19  H1  UNL     1       5.226   3.366  -0.249  1.00  0.00           H  
HETATM   20  H2  UNL     1       4.619   2.091  -1.376  1.00  0.00           H  
HETATM   21  H3  UNL     1       3.737   2.461   0.200  1.00  0.00           H  
HETATM   22  H4  UNL     1       6.252   0.841  -0.327  1.00  0.00           H  
HETATM   23  H5  UNL     1       6.122   1.725   1.269  1.00  0.00           H  
HETATM   24  H6  UNL     1       5.262  -0.611   1.254  1.00  0.00           H  
HETATM   25  H7  UNL     1       3.916   0.529   1.627  1.00  0.00           H  
HETATM   26  H8  UNL     1       4.782  -0.711  -1.065  1.00  0.00           H  
HETATM   27  H9  UNL     1       3.460   0.454  -0.996  1.00  0.00           H  
HETATM   28  H10 UNL     1       3.541  -2.294   0.481  1.00  0.00           H  
HETATM   29  H11 UNL     1       2.608  -1.864  -1.007  1.00  0.00           H  
HETATM   30  H12 UNL     1       1.308  -0.231   0.399  1.00  0.00           H  
HETATM   31  H13 UNL     1       2.352  -0.693   1.825  1.00  0.00           H  
HETATM   32  H14 UNL     1       0.380  -2.075   1.942  1.00  0.00           H  
HETATM   33  H15 UNL     1       1.742  -3.071   1.531  1.00  0.00           H  
HETATM   34  H16 UNL     1      -0.146  -3.755   0.272  1.00  0.00           H  
HETATM   35  H17 UNL     1       1.263  -3.363  -0.692  1.00  0.00           H  
HETATM   36  H18 UNL     1       0.237  -1.148  -1.345  1.00  0.00           H  
HETATM   37  H19 UNL     1      -0.538  -2.574  -2.014  1.00  0.00           H  
HETATM   38  H20 UNL     1      -2.442  -2.216  -0.241  1.00  0.00           H  
HETATM   39  H21 UNL     1      -2.112  -0.940  -1.513  1.00  0.00           H  
HETATM   40  H22 UNL     1      -0.960   0.476  -0.119  1.00  0.00           H  
HETATM   41  H23 UNL     1      -0.935  -0.576   1.292  1.00  0.00           H  
HETATM   42  H24 UNL     1      -2.684   1.072   1.567  1.00  0.00           H  
HETATM   43  H25 UNL     1      -3.478  -0.503   1.383  1.00  0.00           H  
HETATM   44  H26 UNL     1      -2.923   1.597  -0.804  1.00  0.00           H  
HETATM   45  H27 UNL     1      -3.770   0.043  -1.127  1.00  0.00           H  
HETATM   46  H28 UNL     1      -4.660   2.357   0.614  1.00  0.00           H  
HETATM   47  H29 UNL     1      -5.585   0.760   0.479  1.00  0.00           H  
HETATM   48  H30 UNL     1      -4.643   2.651  -1.749  1.00  0.00           H  
HETATM   49  H31 UNL     1      -7.653   2.273  -1.361  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3   22   23
CONECT    3    4   24   25
CONECT    4    5   26   27
CONECT    5    6   28   29
CONECT    6    7   30   31
CONECT    7    8   32   33
CONECT    8    9   34   35
CONECT    9   10   36   37
CONECT   10   11   38   39
CONECT   11   12   40   41
CONECT   12   13   42   43
CONECT   13   14   44   45
CONECT   14   15   46   47
CONECT   15   16   17   48
CONECT   17   18   18   49
END

HMDB0245072
     RDKit          3D
2-Chlorohexadecanal
 49 48  0  0  0  0  0  0  0  0999 V2000
    4.7246    2.3590   -0.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5518    1.3086    0.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6036    0.2002    0.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9674   -0.3429   -0.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0200   -1.4553   -0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9036   -1.0214    0.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0336   -2.2413    1.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4346   -2.8247   -0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4166   -2.0454   -1.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6913   -1.4350   -0.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5478   -0.3464    0.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8881    0.2540    0.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5633    0.8241   -0.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9015    1.4638   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4589    1.9948   -1.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6511    0.6140   -2.4520 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.7046    2.7364   -1.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6925    3.8842   -0.7615 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2259    3.3661   -0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6186    2.0906   -1.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7368    2.4615    0.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2517    0.8414   -0.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1216    1.7251    1.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2624   -0.6111    1.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9156    0.5287    1.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7818   -0.7109   -1.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4601    0.4545   -0.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5413   -2.2942    0.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6082   -1.8642   -1.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3083   -0.2307    0.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3516   -0.6928    1.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3799   -2.0752    1.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7419   -3.0706    1.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1459   -3.7547    0.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2629   -3.3633   -0.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2372   -1.1481   -1.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5381   -2.5736   -2.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4421   -2.2159   -0.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1119   -0.9404   -1.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9599    0.4758   -0.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9347   -0.5764    1.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6843    1.0723    1.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4782   -0.5026    1.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9227    1.5974   -0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7699    0.0428   -1.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6601    2.3572    0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5853    0.7603    0.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6432    2.6511   -1.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6529    2.2732   -1.3612 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  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 17 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₆H₃₁ClO

Average Molecular Weight

274.87

Monoisotopic Molecular Weight

274.2063433

IUPAC Name

2-chlorohexadecanal

Traditional Name

2-chloropalmitaldehyde

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCC(Cl)C=O

InChI Identifier

InChI=1S/C16H31ClO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(17)15-18/h15-16H,2-14H2,1H3

InChI Key

AUGQGGLBBDGNTG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as organochlorides. Organochlorides are compounds containing a chemical bond between a carbon atom and a chlorine atom.

Kingdom

Organic compounds

Super Class

Organohalogen compounds

Class

Organochlorides

Sub Class

Not Available

Direct Parent

Organochlorides

Alternative Parents

Substituents

Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organochloride
Carbonyl group
Alkyl halide
Alkyl chloride
Aldehyde
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Fatty aldehydes (LMFA06000114 )

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	7.26	ALOGPS
logP	6.58	ChemAxon
logS	-6.9	ALOGPS
pKa (Strongest Acidic)	14.95	ChemAxon
pKa (Strongest Basic)	-7.4	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	14	ChemAxon
Refractivity	80.7 m³·mol⁻¹	ChemAxon
Polarizability	35.39 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]+	172.242	30932474
DeepCCS	[M-H]-	168.222	30932474
DeepCCS	[M-2H]-	205.815	30932474
DeepCCS	[M+Na]+	181.485	30932474
AllCCS	[M+H]+	175.2	32859911
AllCCS	[M+H-H2O]+	172.2	32859911
AllCCS	[M+NH4]+	178.0	32859911
AllCCS	[M+Na]+	178.8	32859911
AllCCS	[M-H]-	174.9	32859911
AllCCS	[M+Na-2H]-	176.2	32859911
AllCCS	[M+HCOO]-	177.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Chlorohexadecanal	CCCCCCCCCCCCCCC(Cl)C=O	2340.8	Standard polar	33892256
2-Chlorohexadecanal	CCCCCCCCCCCCCCC(Cl)C=O	1939.7	Standard non polar	33892256
2-Chlorohexadecanal	CCCCCCCCCCCCCCC(Cl)C=O	1958.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Chlorohexadecanal,1TMS,isomer #1	CCCCCCCCCCCCCCC(Cl)=CO[Si](C)(C)C	2166.7	Semi standard non polar	33892256
2-Chlorohexadecanal,1TMS,isomer #1	CCCCCCCCCCCCCCC(Cl)=CO[Si](C)(C)C	2044.8	Standard non polar	33892256
2-Chlorohexadecanal,1TMS,isomer #1	CCCCCCCCCCCCCCC(Cl)=CO[Si](C)(C)C	2234.7	Standard polar	33892256
2-Chlorohexadecanal,1TBDMS,isomer #1	CCCCCCCCCCCCCCC(Cl)=CO[Si](C)(C)C(C)(C)C	2367.0	Semi standard non polar	33892256
2-Chlorohexadecanal,1TBDMS,isomer #1	CCCCCCCCCCCCCCC(Cl)=CO[Si](C)(C)C(C)(C)C	2223.5	Standard non polar	33892256
2-Chlorohexadecanal,1TBDMS,isomer #1	CCCCCCCCCCCCCCC(Cl)=CO[Si](C)(C)C(C)(C)C	2361.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Chlorohexadecanal GC-MS (Non-derivatized) - 70eV, Positive	splash10-004l-6910000000-f704d100a004d233806d	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Chlorohexadecanal 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 - 2-Chlorohexadecanal 10V, Positive-QTOF	splash10-004i-2190000000-03f962ed89089e93701c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Chlorohexadecanal 20V, Positive-QTOF	splash10-0a4i-9310000000-427cd95b9c3b071a0219	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Chlorohexadecanal 40V, Positive-QTOF	splash10-0a4l-9100000000-3d5b2f764066def1bbea	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Chlorohexadecanal 10V, Negative-QTOF	splash10-00di-1090000000-60a2e1b2729b828107cb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Chlorohexadecanal 20V, Negative-QTOF	splash10-0089-8090000000-4c87e35cc896731f54fc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Chlorohexadecanal 40V, Negative-QTOF	splash10-001i-9000000000-c2fa753da65a4bac80a1	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

21374718

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

42607325

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 2-Chlorohexadecanal (HMDB0245072)

MOL for HMDB0245072 (2-Chlorohexadecanal)

3D MOL for HMDB0245072 (2-Chlorohexadecanal)

3D SDF for HMDB0245072 (2-Chlorohexadecanal)

3D-SDF for HMDB0245072 (2-Chlorohexadecanal)

PDB for HMDB0245072 (2-Chlorohexadecanal)

3D PDB for HMDB0245072 (2-Chlorohexadecanal)

SMILES for HMDB0245072 (2-Chlorohexadecanal)

INCHI for HMDB0245072 (2-Chlorohexadecanal)

Structure for HMDB0245072 (2-Chlorohexadecanal)

3D Structure for HMDB0245072 (2-Chlorohexadecanal)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra