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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:01:41 UTC

Update Date

2021-09-26 22:51:06 UTC

HMDB ID

HMDB0243801

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-(Carboxyethylthio)tetradecane

Description

1-(Carboxyethylthio)tetradecane, also known as CETTD or tetradecylthiopropionic 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 1-(Carboxyethylthio)tetradecane. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-(carboxyethylthio)tetradecane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-(Carboxyethylthio)tetradecane 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

HMDB0243801
     RDKit          3D
1-(Carboxyethylthio)tetradecane
 54 53  0  0  0  0  0  0  0  0999 V2000
   -6.7431    0.0553    1.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8494   -1.3408    1.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3337   -1.4390   -0.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8692   -1.0303   -0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4413   -1.1644   -1.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9705   -0.7607   -1.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7260    0.6444   -1.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2789    1.0047   -1.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4039    0.1429   -0.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0697    0.4836   -0.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2670    1.9061   -0.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7270    2.2544   -0.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5391    1.3736    0.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0252    1.7545    0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9433    0.6849    1.3686 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9274   -1.0670    0.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7323   -1.7882    1.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0794   -1.2003    1.9684 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7852   -1.2226    0.9427 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5668   -0.6150    3.1206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5150    0.7819    0.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7153    0.3325    2.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0110    0.0973    2.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8891   -1.6683    1.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2104   -2.0035    1.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4541   -2.4869   -0.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9147   -0.8153   -0.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8442    0.0731   -0.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2300   -1.5930    0.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5761   -2.1834   -2.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0199   -0.4225   -2.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4397   -1.4469   -1.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6050   -1.0008   -2.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3676    1.3843   -2.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9869    0.7892   -0.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9561    0.9449   -2.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1941    2.0889   -1.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5349   -0.9393   -1.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6603    0.1961    0.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4062    0.4352   -1.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6002   -0.2639   -0.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9165    2.0917    0.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7106    2.5599   -1.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878    2.1181   -1.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9131    3.3273   -0.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2711    1.4187    1.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4886    0.3063    0.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1250    2.7938    0.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3271    1.6487   -0.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4509   -1.1655   -0.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8934   -1.4474    0.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7342   -2.8766    1.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1911   -1.5527    2.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9623   -0.1981    3.8192 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  1  0
 18 19  2  0
 18 20  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 20 54  1  0
M  END


  Mrv1652309102123012D          

 20 19  0  0  0  0            999 V2000
    9.1855    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    6.1283    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460    6.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    4.8908    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  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0243801

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCSCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H34O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-20-16-14-17(18)19/h2-16H2,1H3,(H,18,19)

> <INCHI_KEY>
OWXXRDGGTZWLQY-UHFFFAOYSA-N

> <FORMULA>
C17H34O2S

> <MOLECULAR_WEIGHT>
302.52

> <EXACT_MASS>
302.227951509

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
40.0052143177007

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(tetradecylsulfanyl)propanoic acid

> <ALOGPS_LOGP>
7.44

> <JCHEM_LOGP>
6.500605282333333

> <ALOGPS_LOGS>
-6.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.737601006376019

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
89.65769999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.19e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(tetradecylsulfanyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0243801
     RDKit          3D
1-(Carboxyethylthio)tetradecane
 54 53  0  0  0  0  0  0  0  0999 V2000
   -6.7431    0.0553    1.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8494   -1.3408    1.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3337   -1.4390   -0.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8692   -1.0303   -0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4413   -1.1644   -1.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9705   -0.7607   -1.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7260    0.6444   -1.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2789    1.0047   -1.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4039    0.1429   -0.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0697    0.4836   -0.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2670    1.9061   -0.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7270    2.2544   -0.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5391    1.3736    0.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0252    1.7545    0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9433    0.6849    1.3686 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9274   -1.0670    0.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7323   -1.7882    1.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0794   -1.2003    1.9684 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7852   -1.2226    0.9427 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5668   -0.6150    3.1206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5150    0.7819    0.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7153    0.3325    2.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0110    0.0973    2.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8891   -1.6683    1.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2104   -2.0035    1.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4541   -2.4869   -0.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9147   -0.8153   -0.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8442    0.0731   -0.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2300   -1.5930    0.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5761   -2.1834   -2.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0199   -0.4225   -2.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4397   -1.4469   -1.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6050   -1.0008   -2.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3676    1.3843   -2.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9869    0.7892   -0.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9561    0.9449   -2.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1941    2.0889   -1.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5349   -0.9393   -1.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6603    0.1961    0.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4062    0.4352   -1.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6002   -0.2639   -0.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9165    2.0917    0.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7106    2.5599   -1.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878    2.1181   -1.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9131    3.3273   -0.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2711    1.4187    1.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4886    0.3063    0.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1250    2.7938    0.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3271    1.6487   -0.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4509   -1.1655   -0.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8934   -1.4474    0.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7342   -2.8766    1.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1911   -1.5527    2.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9623   -0.1981    3.8192 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  1  0
 18 19  2  0
 18 20  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 20 54  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      17.146  11.439   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.480  10.669   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      19.814  11.439   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      21.147  10.669   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.481  11.439   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      23.815  10.669   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      25.148  11.439   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      26.482  10.669   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      27.816  11.439   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      29.149  10.669   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      30.483  11.439   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      31.817  10.669   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      33.150  11.439   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      34.484  10.669   0.000  0.00  0.00           C+0
HETATM   15  S   UNK     0      35.818  11.439   0.000  0.00  0.00           S+0
HETATM   16  C   UNK     0      37.152  10.669   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      38.485  11.439   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      39.819  10.669   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      41.153  11.439   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      39.819   9.129   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                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   38    0
END

COMPND    HMDB0243801
HETATM    1  C1  UNL     1      -6.743   0.055   1.675  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.849  -1.341   1.126  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.334  -1.439  -0.295  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.869  -1.030  -0.386  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.441  -1.164  -1.826  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.971  -0.761  -1.914  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.726   0.644  -1.482  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.279   1.005  -1.610  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.404   0.143  -0.771  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.070   0.484  -0.879  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.267   1.906  -0.436  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.727   2.254  -0.524  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.539   1.374   0.366  1.00  0.00           C  
HETATM   14  C14 UNL     1       5.025   1.754   0.265  1.00  0.00           C  
HETATM   15  S1  UNL     1       5.943   0.685   1.369  1.00  0.00           S  
HETATM   16  C15 UNL     1       5.927  -1.067   0.868  1.00  0.00           C  
HETATM   17  C16 UNL     1       6.732  -1.788   1.964  1.00  0.00           C  
HETATM   18  C17 UNL     1       8.079  -1.200   1.968  1.00  0.00           C  
HETATM   19  O1  UNL     1       8.785  -1.223   0.943  1.00  0.00           O  
HETATM   20  O2  UNL     1       8.567  -0.615   3.121  1.00  0.00           O  
HETATM   21  H1  UNL     1      -6.515   0.782   0.878  1.00  0.00           H  
HETATM   22  H2  UNL     1      -7.715   0.333   2.121  1.00  0.00           H  
HETATM   23  H3  UNL     1      -6.011   0.097   2.517  1.00  0.00           H  
HETATM   24  H4  UNL     1      -7.889  -1.668   1.125  1.00  0.00           H  
HETATM   25  H5  UNL     1      -6.210  -2.004   1.755  1.00  0.00           H  
HETATM   26  H6  UNL     1      -6.454  -2.487  -0.646  1.00  0.00           H  
HETATM   27  H7  UNL     1      -6.915  -0.815  -0.989  1.00  0.00           H  
HETATM   28  H8  UNL     1      -4.844   0.073  -0.144  1.00  0.00           H  
HETATM   29  H9  UNL     1      -4.230  -1.593   0.296  1.00  0.00           H  
HETATM   30  H10 UNL     1      -4.576  -2.183  -2.234  1.00  0.00           H  
HETATM   31  H11 UNL     1      -5.020  -0.422  -2.419  1.00  0.00           H  
HETATM   32  H12 UNL     1      -2.440  -1.447  -1.186  1.00  0.00           H  
HETATM   33  H13 UNL     1      -2.605  -1.001  -2.911  1.00  0.00           H  
HETATM   34  H14 UNL     1      -3.368   1.384  -2.006  1.00  0.00           H  
HETATM   35  H15 UNL     1      -2.987   0.789  -0.391  1.00  0.00           H  
HETATM   36  H16 UNL     1      -0.956   0.945  -2.680  1.00  0.00           H  
HETATM   37  H17 UNL     1      -1.194   2.089  -1.343  1.00  0.00           H  
HETATM   38  H18 UNL     1      -0.535  -0.939  -1.056  1.00  0.00           H  
HETATM   39  H19 UNL     1      -0.660   0.196   0.306  1.00  0.00           H  
HETATM   40  H20 UNL     1       1.406   0.435  -1.948  1.00  0.00           H  
HETATM   41  H21 UNL     1       1.600  -0.264  -0.262  1.00  0.00           H  
HETATM   42  H22 UNL     1       0.917   2.092   0.600  1.00  0.00           H  
HETATM   43  H23 UNL     1       0.711   2.560  -1.147  1.00  0.00           H  
HETATM   44  H24 UNL     1       3.088   2.118  -1.582  1.00  0.00           H  
HETATM   45  H25 UNL     1       2.913   3.327  -0.291  1.00  0.00           H  
HETATM   46  H26 UNL     1       3.271   1.419   1.419  1.00  0.00           H  
HETATM   47  H27 UNL     1       3.489   0.306   0.037  1.00  0.00           H  
HETATM   48  H28 UNL     1       5.125   2.794   0.594  1.00  0.00           H  
HETATM   49  H29 UNL     1       5.327   1.649  -0.797  1.00  0.00           H  
HETATM   50  H30 UNL     1       6.451  -1.165  -0.099  1.00  0.00           H  
HETATM   51  H31 UNL     1       4.893  -1.447   0.823  1.00  0.00           H  
HETATM   52  H32 UNL     1       6.734  -2.877   1.797  1.00  0.00           H  
HETATM   53  H33 UNL     1       6.191  -1.553   2.923  1.00  0.00           H  
HETATM   54  H34 UNL     1       7.962  -0.198   3.819  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3   24   25
CONECT    3    4   26   27
CONECT    4    5   28   29
CONECT    5    6   30   31
CONECT    6    7   32   33
CONECT    7    8   34   35
CONECT    8    9   36   37
CONECT    9   10   38   39
CONECT   10   11   40   41
CONECT   11   12   42   43
CONECT   12   13   44   45
CONECT   13   14   46   47
CONECT   14   15   48   49
CONECT   15   16
CONECT   16   17   50   51
CONECT   17   18   52   53
CONECT   18   19   19   20
CONECT   20   54
END

HMDB0243801
     RDKit          3D
1-(Carboxyethylthio)tetradecane
 54 53  0  0  0  0  0  0  0  0999 V2000
   -6.7431    0.0553    1.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8494   -1.3408    1.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3337   -1.4390   -0.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8692   -1.0303   -0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4413   -1.1644   -1.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9705   -0.7607   -1.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7260    0.6444   -1.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2789    1.0047   -1.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4039    0.1429   -0.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0697    0.4836   -0.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2670    1.9061   -0.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7270    2.2544   -0.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5391    1.3736    0.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0252    1.7545    0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9433    0.6849    1.3686 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9274   -1.0670    0.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7323   -1.7882    1.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0794   -1.2003    1.9684 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7852   -1.2226    0.9427 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5668   -0.6150    3.1206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5150    0.7819    0.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7153    0.3325    2.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0110    0.0973    2.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8891   -1.6683    1.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2104   -2.0035    1.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4541   -2.4869   -0.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9147   -0.8153   -0.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8442    0.0731   -0.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2300   -1.5930    0.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5761   -2.1834   -2.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0199   -0.4225   -2.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4397   -1.4469   -1.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6050   -1.0008   -2.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3676    1.3843   -2.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9869    0.7892   -0.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9561    0.9449   -2.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1941    2.0889   -1.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5349   -0.9393   -1.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6603    0.1961    0.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4062    0.4352   -1.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6002   -0.2639   -0.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9165    2.0917    0.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7106    2.5599   -1.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878    2.1181   -1.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9131    3.3273   -0.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2711    1.4187    1.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4886    0.3063    0.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1250    2.7938    0.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3271    1.6487   -0.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4509   -1.1655   -0.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8934   -1.4474    0.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7342   -2.8766    1.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1911   -1.5527    2.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9623   -0.1981    3.8192 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  1  0
 18 19  2  0
 18 20  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 20 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-mono(Carboxyethylthiotetradecane)	HMDB
CETTD	HMDB
Tetradecylthiopropionic acid	HMDB

Chemical Formula

C₁₇H₃₄O₂S

Average Molecular Weight

302.52

Monoisotopic Molecular Weight

302.227951509

IUPAC Name

3-(tetradecylsulfanyl)propanoic acid

Traditional Name

3-(tetradecylsulfanyl)propanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCSCCC(O)=O

InChI Identifier

InChI=1S/C17H34O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-20-16-14-17(18)19/h2-16H2,1H3,(H,18,19)

InChI Key

OWXXRDGGTZWLQY-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)

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	7.44	ALOGPS
logP	6.5	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	4.74	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	16	ChemAxon
Refractivity	89.66 m³·mol⁻¹	ChemAxon
Polarizability	40.01 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]+	176.138	30932474
DeepCCS	[M-H]-	172.119	30932474
DeepCCS	[M-2H]-	209.334	30932474
DeepCCS	[M+Na]+	185.255	30932474
AllCCS	[M+H]+	181.3	32859911
AllCCS	[M+H-H2O]+	178.6	32859911
AllCCS	[M+NH4]+	183.7	32859911
AllCCS	[M+Na]+	184.4	32859911
AllCCS	[M-H]-	182.5	32859911
AllCCS	[M+Na-2H]-	183.9	32859911
AllCCS	[M+HCOO]-	185.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	23.0399 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.13 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3094.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	660.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	242.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	343.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	565.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	990.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	970.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	94.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2154.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	623.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1823.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	789.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	504.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	694.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	560.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-(Carboxyethylthio)tetradecane	CCCCCCCCCCCCCCSCCC(O)=O	3574.2	Standard polar	33892256
1-(Carboxyethylthio)tetradecane	CCCCCCCCCCCCCCSCCC(O)=O	2306.6	Standard non polar	33892256
1-(Carboxyethylthio)tetradecane	CCCCCCCCCCCCCCSCCC(O)=O	2389.5	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 - 1-(Carboxyethylthio)tetradecane GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9510000000-c7e4021e4cbf2497e95e	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(Carboxyethylthio)tetradecane GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(Carboxyethylthio)tetradecane GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(Carboxyethylthio)tetradecane 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 - 1-(Carboxyethylthio)tetradecane 10V, Positive-QTOF	splash10-0udi-2169000000-398abce35bf308a1efba	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(Carboxyethylthio)tetradecane 20V, Positive-QTOF	splash10-05g0-9421000000-683be34ae0009dde7d53	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(Carboxyethylthio)tetradecane 40V, Positive-QTOF	splash10-0a4l-9000000000-a6dbc751885ee6089981	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(Carboxyethylthio)tetradecane 10V, Negative-QTOF	splash10-0ufr-0089000000-ace594715bf7c9fe2923	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(Carboxyethylthio)tetradecane 20V, Negative-QTOF	splash10-0059-6191000000-ac2279e5d02917450e52	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(Carboxyethylthio)tetradecane 40V, Negative-QTOF	splash10-004i-9850000000-360735cff5b62f3da1d7	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

133011

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

150912

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-(Carboxyethylthio)tetradecane (HMDB0243801)

MOL for HMDB0243801 (1-(Carboxyethylthio)tetradecane)

3D MOL for HMDB0243801 (1-(Carboxyethylthio)tetradecane)

3D SDF for HMDB0243801 (1-(Carboxyethylthio)tetradecane)

3D-SDF for HMDB0243801 (1-(Carboxyethylthio)tetradecane)

PDB for HMDB0243801 (1-(Carboxyethylthio)tetradecane)

3D PDB for HMDB0243801 (1-(Carboxyethylthio)tetradecane)

SMILES for HMDB0243801 (1-(Carboxyethylthio)tetradecane)

INCHI for HMDB0243801 (1-(Carboxyethylthio)tetradecane)

Structure for HMDB0243801 (1-(Carboxyethylthio)tetradecane)

3D Structure for HMDB0243801 (1-(Carboxyethylthio)tetradecane)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra