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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:10:49 UTC

Update Date

2021-09-26 22:53:17 UTC

HMDB ID

HMDB0245073

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-Chlorohexadecanoic Acid

Description

2-Chlorohexadecanoic Acid, also known as 2-chlorohexadecanoate or 2-chloro-palmitate, belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Thus, 2-chlorohexadecanoic Acid is considered to be a fatty acid. Based on a literature review a significant number of articles have been published on 2-Chlorohexadecanoic Acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-chlorohexadecanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Chlorohexadecanoic Acid 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

HMDB0245073
     RDKit          3D
2-Chlorohexadecanoic Acid
 50 49  0  0  0  0  0  0  0  0999 V2000
    6.6004    0.8259   -1.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7839    0.7497   -0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6132    1.7124   -0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7580    1.6979    1.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2004    0.3310    1.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429   -0.1773    0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8468   -1.5495    0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9753   -2.1798   -0.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2691   -1.3666   -0.7698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0467   -1.2425    0.4999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3295   -0.4518    0.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2185   -1.1129   -0.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5334   -0.4123   -0.8292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3530   -0.3135    0.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6462    0.4152    0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5009   -0.5259   -1.1837 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.2428    1.7449   -0.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5444    2.0893   -1.6287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5360    2.5794    0.3844 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0103   -0.1900   -1.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9215    1.1158   -2.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4025    1.5878   -1.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4226   -0.2988    0.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4056    1.0201    0.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9730    1.4196   -1.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0334    2.7246   -0.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3808    2.0574    1.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9535    2.4554    0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0117   -0.3811    1.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6117    0.3831    2.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0349   -0.3410   -0.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5512    0.5422   -0.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7751   -2.1934    0.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4408   -1.5431    1.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6254   -3.1524   -0.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5648   -2.2885   -1.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8309   -1.8574   -1.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0788   -0.3669   -1.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4013   -0.7357    1.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3259   -2.2245    0.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1319    0.6135    0.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7975   -0.4727    1.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7027   -1.0777   -1.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3650   -2.1634   -0.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1197   -1.0108   -1.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3976    0.5911   -1.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8838    0.2359    1.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6673   -1.3109    0.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2977    0.5666    0.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1765    3.4818    0.0604 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
 17 19  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 19 50  1  0
M  END

  Mrv1652309112100112D          

 19 18  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
   18.6651    4.1763    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
 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245073

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCC(Cl)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H31ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(17)16(18)19/h15H,2-14H2,1H3,(H,18,19)

> <INCHI_KEY>
LDQUHRSWFMWRNG-UHFFFAOYSA-N

> <FORMULA>
C16H31ClO2

> <MOLECULAR_WEIGHT>
290.87

> <EXACT_MASS>
290.2012579

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
36.21185229480781

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-chlorohexadecanoic acid

> <ALOGPS_LOGP>
7.46

> <JCHEM_LOGP>
6.740108712999999

> <ALOGPS_LOGS>
-6.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.33945912657525

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
81.62679999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.26e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-chlorohexadecanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0245073
     RDKit          3D
2-Chlorohexadecanoic Acid
 50 49  0  0  0  0  0  0  0  0999 V2000
    6.6004    0.8259   -1.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7839    0.7497   -0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6132    1.7124   -0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7580    1.6979    1.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2004    0.3310    1.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429   -0.1773    0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8468   -1.5495    0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9753   -2.1798   -0.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2691   -1.3666   -0.7698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0467   -1.2425    0.4999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3295   -0.4518    0.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2185   -1.1129   -0.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5334   -0.4123   -0.8292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3530   -0.3135    0.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6462    0.4152    0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5009   -0.5259   -1.1837 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.2428    1.7449   -0.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5444    2.0893   -1.6287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5360    2.5794    0.3844 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0103   -0.1900   -1.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9215    1.1158   -2.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4025    1.5878   -1.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4226   -0.2988    0.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4056    1.0201    0.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9730    1.4196   -1.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0334    2.7246   -0.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3808    2.0574    1.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9535    2.4554    0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0117   -0.3811    1.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6117    0.3831    2.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0349   -0.3410   -0.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5512    0.5422   -0.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7751   -2.1934    0.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4408   -1.5431    1.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6254   -3.1524   -0.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5648   -2.2885   -1.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8309   -1.8574   -1.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0788   -0.3669   -1.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4013   -0.7357    1.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3259   -2.2245    0.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1319    0.6135    0.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7975   -0.4727    1.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7027   -1.0777   -1.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3650   -2.1634   -0.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1197   -1.0108   -1.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3976    0.5911   -1.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8838    0.2359    1.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6673   -1.3109    0.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2977    0.5666    0.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1765    3.4818    0.0604 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
 17 19  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 19 50  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  O   UNK     0      34.842   7.796   0.000  0.00  0.00           O+0
HETATM   19 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   19                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   15                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   36    0
END

COMPND    HMDB0245073
HETATM    1  C1  UNL     1       6.600   0.826  -1.343  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.784   0.750  -0.056  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.613   1.712  -0.208  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.758   1.698   1.032  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.200   0.331   1.302  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.343  -0.177   0.174  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.847  -1.549   0.576  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.975  -2.180  -0.461  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.269  -1.367  -0.770  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.047  -1.242   0.500  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.330  -0.452   0.371  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.219  -1.113  -0.620  1.00  0.00           C  
HETATM   13  C13 UNL     1      -4.533  -0.412  -0.829  1.00  0.00           C  
HETATM   14  C14 UNL     1      -5.353  -0.313   0.431  1.00  0.00           C  
HETATM   15  C15 UNL     1      -6.646   0.415   0.064  1.00  0.00           C  
HETATM   16 CL1  UNL     1      -7.501  -0.526  -1.184  1.00  0.00          CL  
HETATM   17  C16 UNL     1      -6.243   1.745  -0.454  1.00  0.00           C  
HETATM   18  O1  UNL     1      -6.544   2.089  -1.629  1.00  0.00           O  
HETATM   19  O2  UNL     1      -5.536   2.579   0.384  1.00  0.00           O  
HETATM   20  H1  UNL     1       7.010  -0.190  -1.522  1.00  0.00           H  
HETATM   21  H2  UNL     1       5.922   1.116  -2.168  1.00  0.00           H  
HETATM   22  H3  UNL     1       7.402   1.588  -1.250  1.00  0.00           H  
HETATM   23  H4  UNL     1       5.423  -0.299   0.075  1.00  0.00           H  
HETATM   24  H5  UNL     1       6.406   1.020   0.816  1.00  0.00           H  
HETATM   25  H6  UNL     1       3.973   1.420  -1.064  1.00  0.00           H  
HETATM   26  H7  UNL     1       5.033   2.725  -0.402  1.00  0.00           H  
HETATM   27  H8  UNL     1       4.381   2.057   1.882  1.00  0.00           H  
HETATM   28  H9  UNL     1       2.953   2.455   0.923  1.00  0.00           H  
HETATM   29  H10 UNL     1       4.012  -0.381   1.521  1.00  0.00           H  
HETATM   30  H11 UNL     1       2.612   0.383   2.268  1.00  0.00           H  
HETATM   31  H12 UNL     1       3.035  -0.341  -0.697  1.00  0.00           H  
HETATM   32  H13 UNL     1       1.551   0.542  -0.022  1.00  0.00           H  
HETATM   33  H14 UNL     1       2.775  -2.193   0.627  1.00  0.00           H  
HETATM   34  H15 UNL     1       1.441  -1.543   1.589  1.00  0.00           H  
HETATM   35  H16 UNL     1       0.625  -3.152  -0.057  1.00  0.00           H  
HETATM   36  H17 UNL     1       1.565  -2.288  -1.392  1.00  0.00           H  
HETATM   37  H18 UNL     1      -0.831  -1.857  -1.568  1.00  0.00           H  
HETATM   38  H19 UNL     1       0.079  -0.367  -1.100  1.00  0.00           H  
HETATM   39  H20 UNL     1      -0.401  -0.736   1.271  1.00  0.00           H  
HETATM   40  H21 UNL     1      -1.326  -2.224   0.935  1.00  0.00           H  
HETATM   41  H22 UNL     1      -2.132   0.614   0.119  1.00  0.00           H  
HETATM   42  H23 UNL     1      -2.798  -0.473   1.391  1.00  0.00           H  
HETATM   43  H24 UNL     1      -2.703  -1.078  -1.624  1.00  0.00           H  
HETATM   44  H25 UNL     1      -3.365  -2.163  -0.376  1.00  0.00           H  
HETATM   45  H26 UNL     1      -5.120  -1.011  -1.557  1.00  0.00           H  
HETATM   46  H27 UNL     1      -4.398   0.591  -1.282  1.00  0.00           H  
HETATM   47  H28 UNL     1      -4.884   0.236   1.238  1.00  0.00           H  
HETATM   48  H29 UNL     1      -5.667  -1.311   0.792  1.00  0.00           H  
HETATM   49  H30 UNL     1      -7.298   0.567   0.940  1.00  0.00           H  
HETATM   50  H31 UNL     1      -5.176   3.482   0.060  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3   23   24
CONECT    3    4   25   26
CONECT    4    5   27   28
CONECT    5    6   29   30
CONECT    6    7   31   32
CONECT    7    8   33   34
CONECT    8    9   35   36
CONECT    9   10   37   38
CONECT   10   11   39   40
CONECT   11   12   41   42
CONECT   12   13   43   44
CONECT   13   14   45   46
CONECT   14   15   47   48
CONECT   15   16   17   49
CONECT   17   18   18   19
CONECT   19   50
END

HMDB0245073
     RDKit          3D
2-Chlorohexadecanoic Acid
 50 49  0  0  0  0  0  0  0  0999 V2000
    6.6004    0.8259   -1.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7839    0.7497   -0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6132    1.7124   -0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7580    1.6979    1.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2004    0.3310    1.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429   -0.1773    0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8468   -1.5495    0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9753   -2.1798   -0.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2691   -1.3666   -0.7698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0467   -1.2425    0.4999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3295   -0.4518    0.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2185   -1.1129   -0.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5334   -0.4123   -0.8292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3530   -0.3135    0.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6462    0.4152    0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5009   -0.5259   -1.1837 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.2428    1.7449   -0.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5444    2.0893   -1.6287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5360    2.5794    0.3844 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0103   -0.1900   -1.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9215    1.1158   -2.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4025    1.5878   -1.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4226   -0.2988    0.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4056    1.0201    0.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9730    1.4196   -1.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0334    2.7246   -0.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3808    2.0574    1.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9535    2.4554    0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0117   -0.3811    1.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6117    0.3831    2.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0349   -0.3410   -0.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5512    0.5422   -0.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7751   -2.1934    0.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4408   -1.5431    1.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6254   -3.1524   -0.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5648   -2.2885   -1.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8309   -1.8574   -1.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0788   -0.3669   -1.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4013   -0.7357    1.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3259   -2.2245    0.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1319    0.6135    0.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7975   -0.4727    1.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7027   -1.0777   -1.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3650   -2.1634   -0.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1197   -1.0108   -1.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3976    0.5911   -1.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8838    0.2359    1.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6673   -1.3109    0.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2977    0.5666    0.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1765    3.4818    0.0604 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
 17 19  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 19 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Chlorohexadecanoate	Generator
2-Chloro-palmitate	HMDB

Chemical Formula

C₁₆H₃₁ClO₂

Average Molecular Weight

290.87

Monoisotopic Molecular Weight

290.2012579

IUPAC Name

2-chlorohexadecanoic acid

Traditional Name

2-chlorohexadecanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCC(Cl)C(O)=O

InChI Identifier

InChI=1S/C16H31ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(17)16(18)19/h15H,2-14H2,1H3,(H,18,19)

InChI Key

LDQUHRSWFMWRNG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

Long-chain fatty acid
Halogenated fatty acid
Alpha-halocarboxylic acid
Alpha-halocarboxylic acid or derivatives
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organochloride
Organohalogen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Alkyl chloride
Alkyl halide
Organooxygen compound
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Halogenated fatty acids (LMFA01090046 )

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	7.46	ALOGPS
logP	6.74	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	4.34	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	81.63 m³·mol⁻¹	ChemAxon
Polarizability	36.21 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]+	172.5	30932474
DeepCCS	[M-H]-	168.48	30932474
DeepCCS	[M-2H]-	205.965	30932474
DeepCCS	[M+Na]+	181.731	30932474
AllCCS	[M+H]+	178.6	32859911
AllCCS	[M+H-H2O]+	175.6	32859911
AllCCS	[M+NH4]+	181.3	32859911
AllCCS	[M+Na]+	182.1	32859911
AllCCS	[M-H]-	177.2	32859911
AllCCS	[M+Na-2H]-	178.6	32859911
AllCCS	[M+HCOO]-	180.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Chlorohexadecanoic Acid	CCCCCCCCCCCCCCC(Cl)C(O)=O	3174.4	Standard polar	33892256
2-Chlorohexadecanoic Acid	CCCCCCCCCCCCCCC(Cl)C(O)=O	2045.3	Standard non polar	33892256
2-Chlorohexadecanoic Acid	CCCCCCCCCCCCCCC(Cl)C(O)=O	2109.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Chlorohexadecanoic Acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-000x-9700000000-d377892ba29147e7ecc5	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Chlorohexadecanoic Acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Chlorohexadecanoic Acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Chlorohexadecanoic Acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	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-Chlorohexadecanoic Acid 10V, Positive-QTOF	splash10-0006-2090000000-c217799eef5de8f6f119	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Chlorohexadecanoic Acid 20V, Positive-QTOF	splash10-05fu-9440000000-1d7396b475a4ef07fe27	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Chlorohexadecanoic Acid 40V, Positive-QTOF	splash10-0a4l-9000000000-957151a3ab58cb7a0743	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Chlorohexadecanoic Acid 10V, Negative-QTOF	splash10-000i-0090000000-2be87c9ee75a06b7503b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Chlorohexadecanoic Acid 20V, Negative-QTOF	splash10-000i-0090000000-9d2704296fb938d48b4e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Chlorohexadecanoic Acid 40V, Negative-QTOF	splash10-0006-9000000000-d3a5bc5d34012d382842	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

9262705

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11087559

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-Chlorohexadecanoic Acid (HMDB0245073)

MOL for HMDB0245073 (2-Chlorohexadecanoic Acid)

3D MOL for HMDB0245073 (2-Chlorohexadecanoic Acid)

3D SDF for HMDB0245073 (2-Chlorohexadecanoic Acid)

3D-SDF for HMDB0245073 (2-Chlorohexadecanoic Acid)

PDB for HMDB0245073 (2-Chlorohexadecanoic Acid)

3D PDB for HMDB0245073 (2-Chlorohexadecanoic Acid)

SMILES for HMDB0245073 (2-Chlorohexadecanoic Acid)

INCHI for HMDB0245073 (2-Chlorohexadecanoic Acid)

Structure for HMDB0245073 (2-Chlorohexadecanoic Acid)

3D Structure for HMDB0245073 (2-Chlorohexadecanoic Acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra