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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:06:25 UTC

Update Date

2021-09-26 22:51:14 UTC

HMDB ID

HMDB0243888

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-Hexadecanethiol

Description

hexadecane-1-thiol belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. Based on a literature review very few articles have been published on hexadecane-1-thiol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-hexadecanethiol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Hexadecanethiol 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

HMDB0243888
     RDKit          3D
1-Hexadecanethiol
 51 50  0  0  0  0  0  0  0  0999 V2000
    6.6441   -1.7443    0.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8330   -1.0498   -0.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5401    0.3418    0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7431    1.0858   -0.8199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4386    0.4145   -1.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5914    0.3143    0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2483   -0.3479   -0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4918   -0.3905    1.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8608   -1.0195    0.9755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7683   -0.2932    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9962    1.1337    0.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9138    1.8376   -0.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3471    1.7330   -0.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0607    0.4640   -0.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1425   -0.2592    0.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8625   -1.5740    0.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5230   -1.2017   -0.1351 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5576   -1.1530    0.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0568   -1.7400    1.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8348   -2.7813    0.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9021   -1.5829   -0.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4989   -0.9936   -1.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0090    0.3436    1.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4850    0.9235    0.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3523    1.2923   -1.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5715    2.1130   -0.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6099   -0.5359   -1.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9413    1.0889   -1.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4054    1.3386    0.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1260   -0.2433    0.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7476    0.2456   -0.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3745   -1.3766   -0.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3960    0.5985    1.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0749   -1.0304    1.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3483   -0.9161    1.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8333   -2.1064    0.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6375   -0.8773   -0.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2360   -0.2329   -1.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2793    1.2033    1.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9577    1.6067    0.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5516    1.7058   -1.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    2.9588   -0.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7368    2.3507   -1.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7992    2.3164    0.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6246   -0.2169   -1.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1245    0.6128   -0.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8247    0.3179    1.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2184   -0.4113    1.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8964   -2.1052    1.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3413   -2.1583   -0.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9434    0.0004    0.4348 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
 16 17  1  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
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  0
M  END


  Mrv1652309102123062D          

 17 16  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 S   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  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0243888

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCS

> <INCHI_IDENTIFIER>
InChI=1S/C16H34S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H3

> <INCHI_KEY>
ORTRWBYBJVGVQC-UHFFFAOYSA-N

> <FORMULA>
C16H34S

> <MOLECULAR_WEIGHT>
258.51

> <EXACT_MASS>
258.238122269

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
36.58060879605739

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexadecane-1-thiol

> <ALOGPS_LOGP>
8.44

> <JCHEM_LOGP>
7.391515321999998

> <ALOGPS_LOGS>
-6.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.200823939772757

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
83.37549999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.57e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-hexadecanethiol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0243888
     RDKit          3D
1-Hexadecanethiol
 51 50  0  0  0  0  0  0  0  0999 V2000
    6.6441   -1.7443    0.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8330   -1.0498   -0.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5401    0.3418    0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7431    1.0858   -0.8199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4386    0.4145   -1.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5914    0.3143    0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2483   -0.3479   -0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4918   -0.3905    1.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8608   -1.0195    0.9755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7683   -0.2932    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9962    1.1337    0.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9138    1.8376   -0.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3471    1.7330   -0.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0607    0.4640   -0.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1425   -0.2592    0.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8625   -1.5740    0.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5230   -1.2017   -0.1351 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5576   -1.1530    0.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0568   -1.7400    1.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8348   -2.7813    0.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9021   -1.5829   -0.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4989   -0.9936   -1.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0090    0.3436    1.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4850    0.9235    0.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3523    1.2923   -1.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5715    2.1130   -0.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6099   -0.5359   -1.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9413    1.0889   -1.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4054    1.3386    0.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1260   -0.2433    0.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7476    0.2456   -0.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3745   -1.3766   -0.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3960    0.5985    1.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0749   -1.0304    1.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3483   -0.9161    1.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8333   -2.1064    0.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6375   -0.8773   -0.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2360   -0.2329   -1.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2793    1.2033    1.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9577    1.6067    0.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5516    1.7058   -1.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    2.9588   -0.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7368    2.3507   -1.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7992    2.3164    0.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6246   -0.2169   -1.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1245    0.6128   -0.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8247    0.3179    1.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2184   -0.4113    1.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8964   -2.1052    1.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3413   -2.1583   -0.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9434    0.0004    0.4348 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
 16 17  1  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
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  0
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-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  S   UNK     0      36.175  10.106   0.000  0.00  0.00           S+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    HMDB0243888
HETATM    1  C1  UNL     1       6.644  -1.744   0.792  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.833  -1.050  -0.308  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.540   0.342   0.219  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.743   1.086  -0.820  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.439   0.414  -1.153  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.591   0.314   0.067  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.248  -0.348  -0.209  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.492  -0.391   1.087  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.861  -1.019   0.975  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.768  -0.293   0.003  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.996   1.134   0.408  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.914   1.838  -0.482  1.00  0.00           C  
HETATM   13  C13 UNL     1      -4.347   1.733  -0.532  1.00  0.00           C  
HETATM   14  C14 UNL     1      -5.061   0.464  -0.554  1.00  0.00           C  
HETATM   15  C15 UNL     1      -5.143  -0.259   0.746  1.00  0.00           C  
HETATM   16  C16 UNL     1      -5.862  -1.574   0.504  1.00  0.00           C  
HETATM   17  S1  UNL     1      -7.523  -1.202  -0.135  1.00  0.00           S  
HETATM   18  H1  UNL     1       7.558  -1.153   0.913  1.00  0.00           H  
HETATM   19  H2  UNL     1       6.057  -1.740   1.718  1.00  0.00           H  
HETATM   20  H3  UNL     1       6.835  -2.781   0.408  1.00  0.00           H  
HETATM   21  H4  UNL     1       4.902  -1.583  -0.515  1.00  0.00           H  
HETATM   22  H5  UNL     1       6.499  -0.994  -1.191  1.00  0.00           H  
HETATM   23  H6  UNL     1       5.009   0.344   1.174  1.00  0.00           H  
HETATM   24  H7  UNL     1       6.485   0.924   0.348  1.00  0.00           H  
HETATM   25  H8  UNL     1       5.352   1.292  -1.732  1.00  0.00           H  
HETATM   26  H9  UNL     1       4.572   2.113  -0.383  1.00  0.00           H  
HETATM   27  H10 UNL     1       3.610  -0.536  -1.673  1.00  0.00           H  
HETATM   28  H11 UNL     1       2.941   1.089  -1.915  1.00  0.00           H  
HETATM   29  H12 UNL     1       2.405   1.339   0.448  1.00  0.00           H  
HETATM   30  H13 UNL     1       3.126  -0.243   0.873  1.00  0.00           H  
HETATM   31  H14 UNL     1       0.748   0.246  -0.974  1.00  0.00           H  
HETATM   32  H15 UNL     1       1.375  -1.377  -0.586  1.00  0.00           H  
HETATM   33  H16 UNL     1       0.396   0.599   1.559  1.00  0.00           H  
HETATM   34  H17 UNL     1       1.075  -1.030   1.808  1.00  0.00           H  
HETATM   35  H18 UNL     1      -1.348  -0.916   1.980  1.00  0.00           H  
HETATM   36  H19 UNL     1      -0.833  -2.106   0.773  1.00  0.00           H  
HETATM   37  H20 UNL     1      -2.637  -0.877  -0.193  1.00  0.00           H  
HETATM   38  H21 UNL     1      -1.236  -0.233  -1.012  1.00  0.00           H  
HETATM   39  H22 UNL     1      -2.279   1.203   1.497  1.00  0.00           H  
HETATM   40  H23 UNL     1      -0.958   1.607   0.417  1.00  0.00           H  
HETATM   41  H24 UNL     1      -2.552   1.706  -1.589  1.00  0.00           H  
HETATM   42  H25 UNL     1      -2.646   2.959  -0.358  1.00  0.00           H  
HETATM   43  H26 UNL     1      -4.737   2.351  -1.444  1.00  0.00           H  
HETATM   44  H27 UNL     1      -4.799   2.316   0.369  1.00  0.00           H  
HETATM   45  H28 UNL     1      -4.625  -0.217  -1.352  1.00  0.00           H  
HETATM   46  H29 UNL     1      -6.125   0.613  -0.901  1.00  0.00           H  
HETATM   47  H30 UNL     1      -5.825   0.318   1.467  1.00  0.00           H  
HETATM   48  H31 UNL     1      -4.218  -0.411   1.263  1.00  0.00           H  
HETATM   49  H32 UNL     1      -5.896  -2.105   1.474  1.00  0.00           H  
HETATM   50  H33 UNL     1      -5.341  -2.158  -0.291  1.00  0.00           H  
HETATM   51  H34 UNL     1      -7.943   0.000   0.435  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   27   28
CONECT    6    7   29   30
CONECT    7    8   31   32
CONECT    8    9   33   34
CONECT    9   10   35   36
CONECT   10   11   37   38
CONECT   11   12   39   40
CONECT   12   13   41   42
CONECT   13   14   43   44
CONECT   14   15   45   46
CONECT   15   16   47   48
CONECT   16   17   49   50
CONECT   17   51
END

HMDB0243888
     RDKit          3D
1-Hexadecanethiol
 51 50  0  0  0  0  0  0  0  0999 V2000
    6.6441   -1.7443    0.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8330   -1.0498   -0.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5401    0.3418    0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7431    1.0858   -0.8199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4386    0.4145   -1.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5914    0.3143    0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2483   -0.3479   -0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4918   -0.3905    1.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8608   -1.0195    0.9755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7683   -0.2932    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9962    1.1337    0.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9138    1.8376   -0.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3471    1.7330   -0.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0607    0.4640   -0.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1425   -0.2592    0.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8625   -1.5740    0.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5230   -1.2017   -0.1351 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5576   -1.1530    0.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0568   -1.7400    1.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8348   -2.7813    0.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9021   -1.5829   -0.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4989   -0.9936   -1.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0090    0.3436    1.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4850    0.9235    0.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3523    1.2923   -1.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5715    2.1130   -0.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6099   -0.5359   -1.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9413    1.0889   -1.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4054    1.3386    0.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1260   -0.2433    0.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7476    0.2456   -0.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3745   -1.3766   -0.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3960    0.5985    1.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0749   -1.0304    1.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3483   -0.9161    1.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8333   -2.1064    0.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6375   -0.8773   -0.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2360   -0.2329   -1.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2793    1.2033    1.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9577    1.6067    0.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5516    1.7058   -1.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    2.9588   -0.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7368    2.3507   -1.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7992    2.3164    0.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6246   -0.2169   -1.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1245    0.6128   -0.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8247    0.3179    1.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2184   -0.4113    1.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8964   -2.1052    1.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3413   -2.1583   -0.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9434    0.0004    0.4348 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
 16 17  1  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
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Hexadecane-1-thiol	MeSH
Hexadecanethiol	MeSH

Chemical Formula

C₁₆H₃₄S

Average Molecular Weight

258.51

Monoisotopic Molecular Weight

258.238122269

IUPAC Name

hexadecane-1-thiol

Traditional Name

1-hexadecanethiol

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCS

InChI Identifier

InChI=1S/C16H34S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H3

InChI Key

ORTRWBYBJVGVQC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain.

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Thiols

Sub Class

Alkylthiols

Direct Parent

Alkylthiols

Alternative Parents

Hydrocarbon derivatives

Substituents

Alkylthiol
Hydrocarbon derivative
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)

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	8.44	ALOGPS
logP	7.39	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Acidic)	10.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	83.38 m³·mol⁻¹	ChemAxon
Polarizability	36.58 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]+	169.035	30932474
DeepCCS	[M-H]-	165.739	30932474
DeepCCS	[M-2H]-	202.571	30932474
DeepCCS	[M+Na]+	178.234	30932474
AllCCS	[M+H]+	172.6	32859911
AllCCS	[M+H-H2O]+	169.5	32859911
AllCCS	[M+NH4]+	175.5	32859911
AllCCS	[M+Na]+	176.3	32859911
AllCCS	[M-H]-	174.7	32859911
AllCCS	[M+Na-2H]-	176.3	32859911
AllCCS	[M+HCOO]-	178.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Hexadecanethiol	CCCCCCCCCCCCCCCCS	2060.6	Standard polar	33892256
1-Hexadecanethiol	CCCCCCCCCCCCCCCCS	1961.4	Standard non polar	33892256
1-Hexadecanethiol	CCCCCCCCCCCCCCCCS	1965.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-Hexadecanethiol,1TMS,isomer #1	CCCCCCCCCCCCCCCCS[Si](C)(C)C	2140.0	Semi standard non polar	33892256
1-Hexadecanethiol,1TMS,isomer #1	CCCCCCCCCCCCCCCCS[Si](C)(C)C	2206.4	Standard non polar	33892256
1-Hexadecanethiol,1TMS,isomer #1	CCCCCCCCCCCCCCCCS[Si](C)(C)C	2151.8	Standard polar	33892256
1-Hexadecanethiol,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCS[Si](C)(C)C(C)(C)C	2365.3	Semi standard non polar	33892256
1-Hexadecanethiol,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCS[Si](C)(C)C(C)(C)C	2368.5	Standard non polar	33892256
1-Hexadecanethiol,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCS[Si](C)(C)C(C)(C)C	2274.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Hexadecanethiol GC-MS (Non-derivatized) - 70eV, Positive	splash10-004m-8930000000-a5b9af8c79d3829a04b1	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Hexadecanethiol 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 - 1-Hexadecanethiol 10V, Positive-QTOF	splash10-0a4i-2090000000-1ac8bbabcc06c9109b56	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hexadecanethiol 20V, Positive-QTOF	splash10-0ab9-9110000000-c0769d3cd4329c9ddd75	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hexadecanethiol 40V, Positive-QTOF	splash10-0a4l-9000000000-22530fcd38ac33ebea18	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hexadecanethiol 10V, Negative-QTOF	splash10-0a4i-0090000000-3ef6e32eb37aaf65b367	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hexadecanethiol 20V, Negative-QTOF	splash10-0a4i-0090000000-3ef6e32eb37aaf65b367	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hexadecanethiol 40V, Negative-QTOF	splash10-0a59-9670000000-f85ae0b40632b57764c4	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

17019

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 1-Hexadecanethiol (HMDB0243888)

MOL for HMDB0243888 (1-Hexadecanethiol)

3D MOL for HMDB0243888 (1-Hexadecanethiol)

3D SDF for HMDB0243888 (1-Hexadecanethiol)

3D-SDF for HMDB0243888 (1-Hexadecanethiol)

PDB for HMDB0243888 (1-Hexadecanethiol)

3D PDB for HMDB0243888 (1-Hexadecanethiol)

SMILES for HMDB0243888 (1-Hexadecanethiol)

INCHI for HMDB0243888 (1-Hexadecanethiol)

Structure for HMDB0243888 (1-Hexadecanethiol)

3D Structure for HMDB0243888 (1-Hexadecanethiol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra