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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:48:12 UTC

Update Date

2021-09-26 22:52:33 UTC

HMDB ID

HMDB0244658

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-Tetradecyl-N,N-dimethyl-3-ammonio-1-propanesulfonate

Description

N-Tetradecyl-N,N-dimethyl-3-ammonio-1-propanesulfonate, also known as zwittergent 3-14, belongs to the class of organic compounds known as organosulfonic acids. Organosulfonic acids are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom). Based on a literature review a significant number of articles have been published on N-Tetradecyl-N,N-dimethyl-3-ammonio-1-propanesulfonate. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-tetradecyl-n,n-dimethyl-3-ammonio-1-propanesulfonate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-Tetradecyl-N,N-dimethyl-3-ammonio-1-propanesulfonate 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

HMDB0244658
     RDKit          3D
N-Tetradecyl-N,N-dimethyl-3-ammonio-1-propanesulfonate
 65 64  0  0  0  0  0  0  0  0999 V2000
   -5.9071    1.1502    2.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7125    0.4876    1.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8164    1.3477   -0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4902    1.6945   -0.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7252    0.4616   -1.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4225    0.9351   -1.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5421   -0.1722   -2.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1391   -1.1342   -1.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2550   -2.2080   -1.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8045   -3.2090   -0.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0130   -2.6306    0.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2555   -1.9488   -0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0314   -1.3757    1.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2988   -0.6873    0.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2328    0.4339   -0.1149 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.0360    0.0694   -1.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904    1.3812    0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4753    1.1657   -0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3851    0.8721    1.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6137    1.7880    0.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7096    1.4419    2.2067 S   0  0  0  0  0  6  0  0  0  0  0  0
    8.0484   -0.0284    2.1467 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973    1.6490    3.5254 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1005    2.3547    2.1241 O   0  0  0  0  0  1  0  0  0  0  0  0
   -5.9990    0.6188    3.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2247    2.1965    2.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8278    1.1562    1.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2931   -0.5146    0.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7393    0.3369    1.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3217    2.2835    0.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4049    0.8018   -0.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8715    2.3455   -0.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6940    2.2838   -1.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3386   -0.1065   -1.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4982   -0.2122   -0.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8782    1.5882   -1.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6379    1.5812   -2.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6487    0.2944   -2.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0442   -0.7224   -3.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5014   -0.5588   -0.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9860   -1.5408   -0.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8675   -2.7674   -2.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4000   -1.7628   -2.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6181   -3.8277   -0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1180   -3.9214   -1.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3027   -3.4738    1.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6108   -1.9450    1.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9160   -1.1945   -0.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8340   -2.7118   -0.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3305   -0.7654    1.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3039   -2.2397    1.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8873   -0.4152    1.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9554   -1.4576    0.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1181   -1.0122   -1.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8424    0.5313   -2.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1026    0.5288   -1.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3702    2.2755   -0.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1781    1.0438    0.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393    1.6979    1.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0742    1.0120   -1.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2997    2.2751   -0.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7728   -0.1770    1.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0169    1.1744    2.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1341    1.5069   -0.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2980    2.8426    0.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  2  0
 21 24  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 16 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 17 59  1  0
 18 60  1  0
 18 61  1  0
 19 62  1  0
 19 63  1  0
 20 64  1  0
 20 65  1  0
M  CHG  2  15   1  24  -1
M  END

  Mrv1652309102123482D          

 24 23  0  0  0  0            999 V2000
    5.4730   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7612   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4756   -3.9849    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   15.0631   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8881   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1901   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9046   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6190   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3335   -3.9849    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.0480   -3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7460   -4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9210   -3.2704    0.0000 O   0  5  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
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
M  CHG  2  15   1  24  -1
M  END
> <DATABASE_ID>
HMDB0244658

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCC[N+](C)(C)CCCS([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H41NO3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-17-20(2,3)18-16-19-24(21,22)23/h4-19H2,1-3H3

> <INCHI_KEY>
BHATUINFZWUDIX-UHFFFAOYSA-N

> <FORMULA>
C19H41NO3S

> <MOLECULAR_WEIGHT>
363.6

> <EXACT_MASS>
363.280715358

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
45.96287497327057

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[dimethyl(tetradecyl)azaniumyl]propane-1-sulfonate

> <ALOGPS_LOGP>
1.86

> <JCHEM_LOGP>
0.8776689581949216

> <ALOGPS_LOGS>
-6.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.8002655638916858

> <JCHEM_POLAR_SURFACE_AREA>
57.2

> <JCHEM_REFRACTIVITY>
114.21529999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[dimethyl(tetradecyl)ammonio]propane-1-sulfonate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244658
     RDKit          3D
N-Tetradecyl-N,N-dimethyl-3-ammonio-1-propanesulfonate
 65 64  0  0  0  0  0  0  0  0999 V2000
   -5.9071    1.1502    2.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7125    0.4876    1.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8164    1.3477   -0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4902    1.6945   -0.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7252    0.4616   -1.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4225    0.9351   -1.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5421   -0.1722   -2.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1391   -1.1342   -1.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2550   -2.2080   -1.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8045   -3.2090   -0.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0130   -2.6306    0.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2555   -1.9488   -0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0314   -1.3757    1.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2988   -0.6873    0.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2328    0.4339   -0.1149 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.0360    0.0694   -1.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904    1.3812    0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4753    1.1657   -0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3851    0.8721    1.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6137    1.7880    0.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7096    1.4419    2.2067 S   0  0  0  0  0  6  0  0  0  0  0  0
    8.0484   -0.0284    2.1467 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973    1.6490    3.5254 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1005    2.3547    2.1241 O   0  0  0  0  0  1  0  0  0  0  0  0
   -5.9990    0.6188    3.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2247    2.1965    2.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8278    1.1562    1.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2931   -0.5146    0.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7393    0.3369    1.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3217    2.2835    0.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4049    0.8018   -0.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8715    2.3455   -0.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6940    2.2838   -1.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3386   -0.1065   -1.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4982   -0.2122   -0.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8782    1.5882   -1.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6379    1.5812   -2.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6487    0.2944   -2.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0442   -0.7224   -3.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5014   -0.5588   -0.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9860   -1.5408   -0.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8675   -2.7674   -2.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4000   -1.7628   -2.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6181   -3.8277   -0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1180   -3.9214   -1.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3027   -3.4738    1.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6108   -1.9450    1.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9160   -1.1945   -0.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8340   -2.7118   -0.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3305   -0.7654    1.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3039   -2.2397    1.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8873   -0.4152    1.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9554   -1.4576    0.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1181   -1.0122   -1.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8424    0.5313   -2.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1026    0.5288   -1.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3702    2.2755   -0.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1781    1.0438    0.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393    1.6979    1.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0742    1.0120   -1.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2997    2.2751   -0.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7728   -0.1770    1.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0169    1.1744    2.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1341    1.5069   -0.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2980    2.8426    0.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  2  0
 21 24  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 16 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 17 59  1  0
 18 60  1  0
 18 61  1  0
 19 62  1  0
 19 63  1  0
 20 64  1  0
 20 65  1  0
M  CHG  2  15   1  24  -1
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      10.216  -7.438   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.550  -6.668   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.884  -7.438   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.217  -6.668   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.551  -7.438   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.885  -6.668   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.218  -7.438   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.552  -6.668   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.886  -7.438   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.219  -6.668   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      23.553  -7.438   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.887  -6.668   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      26.220  -7.438   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      27.554  -6.668   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      28.888  -7.438   0.000  0.00  0.00           N+1
HETATM   16  C   UNK     0      28.118  -8.772   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      29.658  -6.105   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      30.222  -8.208   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      31.555  -7.438   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      32.889  -8.208   0.000  0.00  0.00           C+0
HETATM   21  S   UNK     0      34.223  -7.438   0.000  0.00  0.00           S+0
HETATM   22  O   UNK     0      35.556  -6.668   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      34.993  -8.772   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      33.453  -6.105   0.000  0.00  0.00           O-1
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   17   18                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   15   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   46    0
END

COMPND    HMDB0244658
HETATM    1  C1  UNL     1      -5.907   1.150   2.252  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.713   0.488   1.154  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.816   1.348  -0.059  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.490   1.695  -0.679  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.725   0.462  -1.113  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.422   0.935  -1.716  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.542  -0.172  -2.199  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.139  -1.134  -1.109  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.255  -2.208  -1.706  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.804  -3.209  -0.692  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.013  -2.631   0.434  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.255  -1.949  -0.053  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.031  -1.376   1.095  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.299  -0.687   0.742  1.00  0.00           C  
HETATM   15  N1  UNL     1       3.233   0.434  -0.115  1.00  0.00           N1+
HETATM   16  C15 UNL     1       3.036   0.069  -1.522  1.00  0.00           C  
HETATM   17  C16 UNL     1       2.190   1.381   0.226  1.00  0.00           C  
HETATM   18  C17 UNL     1       4.475   1.166  -0.078  1.00  0.00           C  
HETATM   19  C18 UNL     1       5.385   0.872   1.060  1.00  0.00           C  
HETATM   20  C19 UNL     1       6.614   1.788   0.843  1.00  0.00           C  
HETATM   21  S1  UNL     1       7.710   1.442   2.207  1.00  0.00           S  
HETATM   22  O1  UNL     1       8.048  -0.028   2.147  1.00  0.00           O  
HETATM   23  O2  UNL     1       6.997   1.649   3.525  1.00  0.00           O  
HETATM   24  O3  UNL     1       9.100   2.355   2.124  1.00  0.00           O1-
HETATM   25  H1  UNL     1      -5.999   0.619   3.214  1.00  0.00           H  
HETATM   26  H2  UNL     1      -6.225   2.196   2.394  1.00  0.00           H  
HETATM   27  H3  UNL     1      -4.828   1.156   1.986  1.00  0.00           H  
HETATM   28  H4  UNL     1      -6.293  -0.515   0.952  1.00  0.00           H  
HETATM   29  H5  UNL     1      -7.739   0.337   1.547  1.00  0.00           H  
HETATM   30  H6  UNL     1      -7.322   2.284   0.217  1.00  0.00           H  
HETATM   31  H7  UNL     1      -7.405   0.802  -0.825  1.00  0.00           H  
HETATM   32  H8  UNL     1      -4.871   2.345  -0.030  1.00  0.00           H  
HETATM   33  H9  UNL     1      -5.694   2.284  -1.596  1.00  0.00           H  
HETATM   34  H10 UNL     1      -5.339  -0.106  -1.840  1.00  0.00           H  
HETATM   35  H11 UNL     1      -4.498  -0.212  -0.284  1.00  0.00           H  
HETATM   36  H12 UNL     1      -2.878   1.588  -1.013  1.00  0.00           H  
HETATM   37  H13 UNL     1      -3.638   1.581  -2.612  1.00  0.00           H  
HETATM   38  H14 UNL     1      -1.649   0.294  -2.658  1.00  0.00           H  
HETATM   39  H15 UNL     1      -3.044  -0.722  -3.047  1.00  0.00           H  
HETATM   40  H16 UNL     1      -1.501  -0.559  -0.390  1.00  0.00           H  
HETATM   41  H17 UNL     1      -2.986  -1.541  -0.559  1.00  0.00           H  
HETATM   42  H18 UNL     1      -1.868  -2.767  -2.463  1.00  0.00           H  
HETATM   43  H19 UNL     1      -0.400  -1.763  -2.232  1.00  0.00           H  
HETATM   44  H20 UNL     1      -1.618  -3.828  -0.301  1.00  0.00           H  
HETATM   45  H21 UNL     1      -0.118  -3.921  -1.236  1.00  0.00           H  
HETATM   46  H22 UNL     1       0.303  -3.474   1.089  1.00  0.00           H  
HETATM   47  H23 UNL     1      -0.611  -1.945   1.066  1.00  0.00           H  
HETATM   48  H24 UNL     1       0.916  -1.195  -0.790  1.00  0.00           H  
HETATM   49  H25 UNL     1       1.834  -2.712  -0.626  1.00  0.00           H  
HETATM   50  H26 UNL     1       1.331  -0.765   1.694  1.00  0.00           H  
HETATM   51  H27 UNL     1       2.304  -2.240   1.757  1.00  0.00           H  
HETATM   52  H28 UNL     1       3.887  -0.415   1.666  1.00  0.00           H  
HETATM   53  H29 UNL     1       3.955  -1.458   0.239  1.00  0.00           H  
HETATM   54  H30 UNL     1       3.118  -1.012  -1.695  1.00  0.00           H  
HETATM   55  H31 UNL     1       3.842   0.531  -2.170  1.00  0.00           H  
HETATM   56  H32 UNL     1       2.103   0.529  -1.905  1.00  0.00           H  
HETATM   57  H33 UNL     1       2.370   2.276  -0.436  1.00  0.00           H  
HETATM   58  H34 UNL     1       1.178   1.044   0.024  1.00  0.00           H  
HETATM   59  H35 UNL     1       2.239   1.698   1.282  1.00  0.00           H  
HETATM   60  H36 UNL     1       5.074   1.012  -1.015  1.00  0.00           H  
HETATM   61  H37 UNL     1       4.300   2.275  -0.067  1.00  0.00           H  
HETATM   62  H38 UNL     1       5.773  -0.177   1.094  1.00  0.00           H  
HETATM   63  H39 UNL     1       5.017   1.174   2.059  1.00  0.00           H  
HETATM   64  H40 UNL     1       7.134   1.507  -0.082  1.00  0.00           H  
HETATM   65  H41 UNL     1       6.298   2.843   0.822  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   28   29
CONECT    3    4   30   31
CONECT    4    5   32   33
CONECT    5    6   34   35
CONECT    6    7   36   37
CONECT    7    8   38   39
CONECT    8    9   40   41
CONECT    9   10   42   43
CONECT   10   11   44   45
CONECT   11   12   46   47
CONECT   12   13   48   49
CONECT   13   14   50   51
CONECT   14   15   52   53
CONECT   15   16   17   18
CONECT   16   54   55   56
CONECT   17   57   58   59
CONECT   18   19   60   61
CONECT   19   20   62   63
CONECT   20   21   64   65
CONECT   21   22   22   23   23
CONECT   21   24
END

HMDB0244658
     RDKit          3D
N-Tetradecyl-N,N-dimethyl-3-ammonio-1-propanesulfonate
 65 64  0  0  0  0  0  0  0  0999 V2000
   -5.9071    1.1502    2.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7125    0.4876    1.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8164    1.3477   -0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4902    1.6945   -0.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7252    0.4616   -1.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4225    0.9351   -1.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5421   -0.1722   -2.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1391   -1.1342   -1.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2550   -2.2080   -1.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8045   -3.2090   -0.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0130   -2.6306    0.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2555   -1.9488   -0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0314   -1.3757    1.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2988   -0.6873    0.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2328    0.4339   -0.1149 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.0360    0.0694   -1.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904    1.3812    0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4753    1.1657   -0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3851    0.8721    1.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6137    1.7880    0.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7096    1.4419    2.2067 S   0  0  0  0  0  6  0  0  0  0  0  0
    8.0484   -0.0284    2.1467 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973    1.6490    3.5254 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1005    2.3547    2.1241 O   0  0  0  0  0  1  0  0  0  0  0  0
   -5.9990    0.6188    3.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2247    2.1965    2.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8278    1.1562    1.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2931   -0.5146    0.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7393    0.3369    1.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3217    2.2835    0.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4049    0.8018   -0.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8715    2.3455   -0.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6940    2.2838   -1.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3386   -0.1065   -1.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4982   -0.2122   -0.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8782    1.5882   -1.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6379    1.5812   -2.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6487    0.2944   -2.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0442   -0.7224   -3.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5014   -0.5588   -0.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9860   -1.5408   -0.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8675   -2.7674   -2.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4000   -1.7628   -2.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6181   -3.8277   -0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1180   -3.9214   -1.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3027   -3.4738    1.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6108   -1.9450    1.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9160   -1.1945   -0.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8340   -2.7118   -0.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3305   -0.7654    1.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3039   -2.2397    1.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8873   -0.4152    1.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9554   -1.4576    0.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1181   -1.0122   -1.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8424    0.5313   -2.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1026    0.5288   -1.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3702    2.2755   -0.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1781    1.0438    0.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393    1.6979    1.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0742    1.0120   -1.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2997    2.2751   -0.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7728   -0.1770    1.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0169    1.1744    2.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1341    1.5069   -0.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2980    2.8426    0.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  2  0
 21 24  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 16 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 17 59  1  0
 18 60  1  0
 18 61  1  0
 19 62  1  0
 19 63  1  0
 20 64  1  0
 20 65  1  0
M  CHG  2  15   1  24  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-Tetradecyl-N,N-dimethyl-3-ammonio-1-propanesulfonic acid	Generator
N-Tetradecyl-N,N-dimethyl-3-ammonio-1-propanesulphonate	Generator
N-Tetradecyl-N,N-dimethyl-3-ammonio-1-propanesulphonic acid	Generator
N-Tetradecyl-N,N-dimethyl-3-amino-1-propane sulfonate	HMDB
N-Tetradecyl-N,N-dimethylammonium-1-propane-3-sulfonate	HMDB
Zwittergent 3-14	HMDB

Chemical Formula

C₁₉H₄₁NO₃S

Average Molecular Weight

363.6

Monoisotopic Molecular Weight

363.280715358

IUPAC Name

3-[dimethyl(tetradecyl)azaniumyl]propane-1-sulfonate

Traditional Name

3-[dimethyl(tetradecyl)ammonio]propane-1-sulfonate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCC[N+](C)(C)CCCS([O-])(=O)=O

InChI Identifier

InChI=1S/C19H41NO3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-17-20(2,3)18-16-19-24(21,22)23/h4-19H2,1-3H3

InChI Key

BHATUINFZWUDIX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as organosulfonic acids. Organosulfonic acids are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfonic acids and derivatives

Sub Class

Organosulfonic acids and derivatives

Direct Parent

Organosulfonic acids

Alternative Parents

Substituents

Tetraalkylammonium salt
Alkanesulfonic acid
Sulfonyl
Organosulfonic acid
Quaternary ammonium salt
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic salt
Organosulfur compound
Organonitrogen compound
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

organosulfonic acid (CHEBI:10129 )

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	1.86	ALOGPS
logP	0.88	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	-0.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	57.2 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	114.22 m³·mol⁻¹	ChemAxon
Polarizability	45.96 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	196.965	30932474
DeepCCS	[M-H]-	194.094	30932474
DeepCCS	[M-2H]-	228.084	30932474
DeepCCS	[M+Na]+	204.712	30932474
AllCCS	[M+H]+	204.9	32859911
AllCCS	[M+H-H2O]+	202.6	32859911
AllCCS	[M+NH4]+	206.9	32859911
AllCCS	[M+Na]+	207.5	32859911
AllCCS	[M-H]-	200.0	32859911
AllCCS	[M+Na-2H]-	201.2	32859911
AllCCS	[M+HCOO]-	202.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Tetradecyl-N,N-dimethyl-3-ammonio-1-propanesulfonate	CCCCCCCCCCCCCC[N+](C)(C)CCCS([O-])(=O)=O	3519.5	Standard polar	33892256
N-Tetradecyl-N,N-dimethyl-3-ammonio-1-propanesulfonate	CCCCCCCCCCCCCC[N+](C)(C)CCCS([O-])(=O)=O	2381.8	Standard non polar	33892256
N-Tetradecyl-N,N-dimethyl-3-ammonio-1-propanesulfonate	CCCCCCCCCCCCCC[N+](C)(C)CCCS([O-])(=O)=O	2650.5	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 - N-Tetradecyl-N,N-dimethyl-3-ammonio-1-propanesulfonate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f89-9780000000-b5e74638a6359d9927c8	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Tetradecyl-N,N-dimethyl-3-ammonio-1-propanesulfonate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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

76415

KEGG Compound ID

C11216

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

84705

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 N-Tetradecyl-N,N-dimethyl-3-ammonio-1-propanesulfonate (HMDB0244658)

MOL for HMDB0244658 (N-Tetradecyl-N,N-dimethyl-3-ammonio-1-propanesulfonate)

3D MOL for HMDB0244658 (N-Tetradecyl-N,N-dimethyl-3-ammonio-1-propanesulfonate)

3D SDF for HMDB0244658 (N-Tetradecyl-N,N-dimethyl-3-ammonio-1-propanesulfonate)

3D-SDF for HMDB0244658 (N-Tetradecyl-N,N-dimethyl-3-ammonio-1-propanesulfonate)

PDB for HMDB0244658 (N-Tetradecyl-N,N-dimethyl-3-ammonio-1-propanesulfonate)

3D PDB for HMDB0244658 (N-Tetradecyl-N,N-dimethyl-3-ammonio-1-propanesulfonate)

SMILES for HMDB0244658 (N-Tetradecyl-N,N-dimethyl-3-ammonio-1-propanesulfonate)

INCHI for HMDB0244658 (N-Tetradecyl-N,N-dimethyl-3-ammonio-1-propanesulfonate)

Structure for HMDB0244658 (N-Tetradecyl-N,N-dimethyl-3-ammonio-1-propanesulfonate)

3D Structure for HMDB0244658 (N-Tetradecyl-N,N-dimethyl-3-ammonio-1-propanesulfonate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra