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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:41:15 UTC

Update Date

2021-09-26 23:16:07 UTC

HMDB ID

HMDB0258889

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Tetradecylthioacetic acid

Description

2-(tetradecylsulfanyl)acetic acid belongs to the class of organic compounds known as straight chain fatty acids. These are fatty acids with a straight aliphatic chain. Based on a literature review very few articles have been published on 2-(tetradecylsulfanyl)acetic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Tetradecylthioacetic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Tetradecylthioacetic 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

HMDB0258889
     RDKit          3D
Tetradecylthioacetic acid
 51 50  0  0  0  0  0  0  0  0999 V2000
   -5.4991    2.2556    0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9624    1.0613    0.8951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5227   -0.2420    0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9723   -0.2840    0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5976   -1.5840   -0.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1759   -1.8939   -0.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3648   -1.0706   -1.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1935    0.3498   -1.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7012    0.9712   -0.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6824    0.6575    0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9503   -0.7538    0.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3971   -0.8608    1.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3155   -0.4329    0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7811   -0.5504    0.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7670    0.0002   -0.8385 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5331   -0.0923   -0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8329    0.8874    0.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9957    1.0056    1.0331 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8359    1.6775    1.1134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2352    3.0911    0.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5518    2.6617    0.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3707    2.0782   -0.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0536    1.0214    1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5028    1.1053    1.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8820   -0.3541   -0.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8122   -1.1102    0.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6460    0.5922   -0.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6914   -0.2491    1.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0807   -2.4521    0.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1467   -1.6864   -1.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6505   -1.8695    0.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0451   -3.0146   -0.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9263   -1.1293   -2.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4533   -1.6779   -1.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3870    0.6617   -2.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0717    0.9335   -1.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7219    2.1219   -0.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3932    0.8101    0.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3280    0.9441   -0.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0192    1.3717    1.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9153   -1.4691   -0.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3212   -1.1193    1.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4315   -0.1710    2.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5207   -1.9126    1.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1011   -1.0195   -0.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1691    0.6493   -0.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204    0.0861    1.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9583   -1.6282    0.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1076    0.1005   -1.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7279   -1.1402   -0.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0001    2.6729    1.2147 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
 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
 16 49  1  0
 16 50  1  0
 19 51  1  0
M  END


  Mrv1652309112122412D          

 19 18  0  0  0  0            999 V2000
    7.2336    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 S   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
  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
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258889

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCSCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H32O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-15-16(17)18/h2-15H2,1H3,(H,17,18)

> <INCHI_KEY>
IPBCWPPBAWQYOO-UHFFFAOYSA-N

> <FORMULA>
C16H32O2S

> <MOLECULAR_WEIGHT>
288.49

> <EXACT_MASS>
288.212301444

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
37.7654099167284

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(tetradecylsulfanyl)acetic acid

> <ALOGPS_LOGP>
7.10

> <JCHEM_LOGP>
6.056036617333333

> <ALOGPS_LOGS>
-6.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.5831405858376835

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
85.05669999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.21e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(tetradecylsulfanyl)acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258889
     RDKit          3D
Tetradecylthioacetic acid
 51 50  0  0  0  0  0  0  0  0999 V2000
   -5.4991    2.2556    0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9624    1.0613    0.8951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5227   -0.2420    0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9723   -0.2840    0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5976   -1.5840   -0.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1759   -1.8939   -0.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3648   -1.0706   -1.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1935    0.3498   -1.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7012    0.9712   -0.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6824    0.6575    0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9503   -0.7538    0.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3971   -0.8608    1.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3155   -0.4329    0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7811   -0.5504    0.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7670    0.0002   -0.8385 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5331   -0.0923   -0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8329    0.8874    0.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9957    1.0056    1.0331 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8359    1.6775    1.1134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2352    3.0911    0.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5518    2.6617    0.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3707    2.0782   -0.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0536    1.0214    1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5028    1.1053    1.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8820   -0.3541   -0.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8122   -1.1102    0.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6460    0.5922   -0.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6914   -0.2491    1.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0807   -2.4521    0.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1467   -1.6864   -1.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6505   -1.8695    0.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0451   -3.0146   -0.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9263   -1.1293   -2.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4533   -1.6779   -1.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3870    0.6617   -2.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0717    0.9335   -1.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7219    2.1219   -0.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3932    0.8101    0.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3280    0.9441   -0.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0192    1.3717    1.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9153   -1.4691   -0.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3212   -1.1193    1.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4315   -0.1710    2.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5207   -1.9126    1.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1011   -1.0195   -0.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1691    0.6493   -0.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204    0.0861    1.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9583   -1.6282    0.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1076    0.1005   -1.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7279   -1.1402   -0.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0001    2.6729    1.2147 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
 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
 16 49  1  0
 16 50  1  0
 19 51  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      13.503   9.336   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.836  10.106   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.504  10.106   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.837   9.336   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.171  10.106   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.505   9.336   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.838  10.106   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      24.172   9.336   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      25.506  10.106   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      26.839   9.336   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      28.173  10.106   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      29.507   9.336   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      30.840  10.106   0.000  0.00  0.00           C+0
HETATM   15  S   UNK     0      32.174   9.336   0.000  0.00  0.00           S+0
HETATM   16  C   UNK     0      33.508  10.106   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      34.842   9.336   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      36.175  10.106   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      34.842   7.796   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   36    0
END

COMPND    HMDB0258889
HETATM    1  C1  UNL     1      -5.499   2.256   0.125  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.962   1.061   0.895  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.523  -0.242   0.272  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.972  -0.284   0.213  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.598  -1.584  -0.408  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.176  -1.894  -0.558  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.365  -1.071  -1.471  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.193   0.350  -1.274  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.701   0.971  -0.050  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.682   0.657   0.385  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.950  -0.754   0.745  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.397  -0.861   1.255  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.315  -0.433   0.163  1.00  0.00           C  
HETATM   14  C14 UNL     1       4.781  -0.550   0.584  1.00  0.00           C  
HETATM   15  S1  UNL     1       5.767   0.000  -0.839  1.00  0.00           S  
HETATM   16  C15 UNL     1       7.533  -0.092  -0.451  1.00  0.00           C  
HETATM   17  C16 UNL     1       7.833   0.887   0.601  1.00  0.00           C  
HETATM   18  O1  UNL     1       8.996   1.006   1.033  1.00  0.00           O  
HETATM   19  O2  UNL     1       6.836   1.678   1.113  1.00  0.00           O  
HETATM   20  H1  UNL     1      -6.235   3.091   0.233  1.00  0.00           H  
HETATM   21  H2  UNL     1      -4.552   2.662   0.583  1.00  0.00           H  
HETATM   22  H3  UNL     1      -5.371   2.078  -0.958  1.00  0.00           H  
HETATM   23  H4  UNL     1      -7.054   1.021   1.014  1.00  0.00           H  
HETATM   24  H5  UNL     1      -5.503   1.105   1.914  1.00  0.00           H  
HETATM   25  H6  UNL     1      -5.882  -0.354  -0.769  1.00  0.00           H  
HETATM   26  H7  UNL     1      -5.812  -1.110   0.886  1.00  0.00           H  
HETATM   27  H8  UNL     1      -3.646   0.592  -0.324  1.00  0.00           H  
HETATM   28  H9  UNL     1      -3.691  -0.249   1.309  1.00  0.00           H  
HETATM   29  H10 UNL     1      -4.081  -2.452   0.165  1.00  0.00           H  
HETATM   30  H11 UNL     1      -4.147  -1.686  -1.411  1.00  0.00           H  
HETATM   31  H12 UNL     1      -1.650  -1.869   0.459  1.00  0.00           H  
HETATM   32  H13 UNL     1      -2.045  -3.015  -0.822  1.00  0.00           H  
HETATM   33  H14 UNL     1      -1.926  -1.129  -2.535  1.00  0.00           H  
HETATM   34  H15 UNL     1      -0.453  -1.678  -1.743  1.00  0.00           H  
HETATM   35  H16 UNL     1      -0.387   0.662  -2.128  1.00  0.00           H  
HETATM   36  H17 UNL     1      -2.072   0.933  -1.693  1.00  0.00           H  
HETATM   37  H18 UNL     1      -0.722   2.122  -0.139  1.00  0.00           H  
HETATM   38  H19 UNL     1      -1.393   0.810   0.837  1.00  0.00           H  
HETATM   39  H20 UNL     1       1.328   0.944  -0.524  1.00  0.00           H  
HETATM   40  H21 UNL     1       1.019   1.372   1.203  1.00  0.00           H  
HETATM   41  H22 UNL     1       0.915  -1.469  -0.091  1.00  0.00           H  
HETATM   42  H23 UNL     1       0.321  -1.119   1.591  1.00  0.00           H  
HETATM   43  H24 UNL     1       2.431  -0.171   2.128  1.00  0.00           H  
HETATM   44  H25 UNL     1       2.521  -1.913   1.548  1.00  0.00           H  
HETATM   45  H26 UNL     1       3.101  -1.019  -0.743  1.00  0.00           H  
HETATM   46  H27 UNL     1       3.169   0.649  -0.102  1.00  0.00           H  
HETATM   47  H28 UNL     1       4.920   0.086   1.468  1.00  0.00           H  
HETATM   48  H29 UNL     1       4.958  -1.628   0.808  1.00  0.00           H  
HETATM   49  H30 UNL     1       8.108   0.101  -1.390  1.00  0.00           H  
HETATM   50  H31 UNL     1       7.728  -1.140  -0.136  1.00  0.00           H  
HETATM   51  H32 UNL     1       7.000   2.673   1.215  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
CONECT   16   17   49   50
CONECT   17   18   18   19
CONECT   19   51
END

HMDB0258889
     RDKit          3D
Tetradecylthioacetic acid
 51 50  0  0  0  0  0  0  0  0999 V2000
   -5.4991    2.2556    0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9624    1.0613    0.8951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5227   -0.2420    0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9723   -0.2840    0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5976   -1.5840   -0.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1759   -1.8939   -0.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3648   -1.0706   -1.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1935    0.3498   -1.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7012    0.9712   -0.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6824    0.6575    0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9503   -0.7538    0.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3971   -0.8608    1.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3155   -0.4329    0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7811   -0.5504    0.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7670    0.0002   -0.8385 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5331   -0.0923   -0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8329    0.8874    0.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9957    1.0056    1.0331 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8359    1.6775    1.1134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2352    3.0911    0.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5518    2.6617    0.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3707    2.0782   -0.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0536    1.0214    1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5028    1.1053    1.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8820   -0.3541   -0.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8122   -1.1102    0.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6460    0.5922   -0.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6914   -0.2491    1.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0807   -2.4521    0.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1467   -1.6864   -1.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6505   -1.8695    0.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0451   -3.0146   -0.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9263   -1.1293   -2.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4533   -1.6779   -1.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3870    0.6617   -2.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0717    0.9335   -1.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7219    2.1219   -0.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3932    0.8101    0.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3280    0.9441   -0.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0192    1.3717    1.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9153   -1.4691   -0.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3212   -1.1193    1.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4315   -0.1710    2.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5207   -1.9126    1.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1011   -1.0195   -0.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1691    0.6493   -0.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204    0.0861    1.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9583   -1.6282    0.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1076    0.1005   -1.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7279   -1.1402   -0.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0001    2.6729    1.2147 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
 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
 16 49  1  0
 16 50  1  0
 19 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(Tetradecylsulfanyl)acetate	Generator
2-(Tetradecylsulphanyl)acetate	Generator
2-(Tetradecylsulphanyl)acetic acid	Generator
Tetradecylthioacetate	Generator

Chemical Formula

C₁₆H₃₂O₂S

Average Molecular Weight

288.49

Monoisotopic Molecular Weight

288.212301444

IUPAC Name

2-(tetradecylsulfanyl)acetic acid

Traditional Name

(tetradecylsulfanyl)acetic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCSCC(O)=O

InChI Identifier

InChI=1S/C16H32O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-15-16(17)18/h2-15H2,1H3,(H,17,18)

InChI Key

IPBCWPPBAWQYOO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as straight chain fatty acids. These are fatty acids with a straight aliphatic chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Straight chain fatty acids

Alternative Parents

Substituents

Straight chain fatty acid
Dialkylthioether
Sulfenyl compound
Thioether
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Carbonyl group
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	7.1	ALOGPS
logP	6.06	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	4.58	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	15	ChemAxon
Refractivity	85.06 m³·mol⁻¹	ChemAxon
Polarizability	37.77 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]+	172.583	30932474
DeepCCS	[M-H]-	168.563	30932474
DeepCCS	[M-2H]-	206.043	30932474
DeepCCS	[M+Na]+	181.829	30932474
AllCCS	[M+H]+	176.6	32859911
AllCCS	[M+H-H2O]+	173.8	32859911
AllCCS	[M+NH4]+	179.2	32859911
AllCCS	[M+Na]+	180.0	32859911
AllCCS	[M-H]-	179.0	32859911
AllCCS	[M+Na-2H]-	180.4	32859911
AllCCS	[M+HCOO]-	182.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tetradecylthioacetic acid	CCCCCCCCCCCCCCSCC(O)=O	3212.7	Standard polar	33892256
Tetradecylthioacetic acid	CCCCCCCCCCCCCCSCC(O)=O	2171.8	Standard non polar	33892256
Tetradecylthioacetic acid	CCCCCCCCCCCCCCSCC(O)=O	2286.2	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 - Tetradecylthioacetic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0007-9610000000-f9f6893a85fcaea77429	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tetradecylthioacetic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tetradecylthioacetic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tetradecylthioacetic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	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

102869

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 Tetradecylthioacetic acid (HMDB0258889)

MOL for HMDB0258889 (Tetradecylthioacetic acid)

3D MOL for HMDB0258889 (Tetradecylthioacetic acid)

3D SDF for HMDB0258889 (Tetradecylthioacetic acid)

3D-SDF for HMDB0258889 (Tetradecylthioacetic acid)

PDB for HMDB0258889 (Tetradecylthioacetic acid)

3D PDB for HMDB0258889 (Tetradecylthioacetic acid)

SMILES for HMDB0258889 (Tetradecylthioacetic acid)

INCHI for HMDB0258889 (Tetradecylthioacetic acid)

Structure for HMDB0258889 (Tetradecylthioacetic acid)

3D Structure for HMDB0258889 (Tetradecylthioacetic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra