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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:48:09 UTC

Update Date

2021-09-26 22:52:33 UTC

HMDB ID

HMDB0244657

Secondary Accession Numbers

None

Metabolite Identification

Common Name

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

Description

N-Dodecyl-N,N-dimethyl-3-ammonio-1-propanesulfonate, also known as zwittergent 3-12 or 3-(lauryldimethylammonio)propanesulfonate, belongs to the class of organic compounds known as tetraalkylammonium salts. These are organonitrogen compounds containing a quaternary ammonium substituted with four alkyl chains. Based on a literature review a significant number of articles have been published on N-Dodecyl-N,N-dimethyl-3-ammonio-1-propanesulfonate. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-dodecyl-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-Dodecyl-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

HMDB0244657
     RDKit          3D
N-Dodecyl-N,N-dimethyl-3-ammonio-1-propanesulfonate
 59 58  0  0  0  0  0  0  0  0999 V2000
   -7.0091    1.4742    1.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1552    1.4995   -0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1321    0.1402   -0.9848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8458   -0.6183   -0.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6466    0.1079   -1.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3904   -0.6775   -0.9919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1099   -0.9300    0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8506   -1.7084    0.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6103   -1.0270    0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5509   -1.9481    0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8637   -1.4156   -0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2207   -0.0907    0.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5086    0.4047    0.1227 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.6458    0.1345   -1.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4902    1.8384    0.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5028   -0.2458    0.9213 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9031   -0.1812    0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4803    1.2053    0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1730    1.0004   -0.2391 S   0  0  0  0  0  6  0  0  0  0  0  0
    8.1008    0.2144   -1.7259 O   0  0  0  0  0  1  0  0  0  0  0  0
    8.9078    0.1250    0.7310 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8368    2.3347   -0.4011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7050    2.4551    1.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9999    1.2479    1.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3118    0.6978    1.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3458    2.1253   -0.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1327    1.9602   -0.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9570   -0.4820   -0.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3098    0.2416   -2.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7271   -0.8567    0.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9312   -1.5727   -1.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5307    1.0736   -0.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7780    0.3035   -2.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5233   -0.1567   -1.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4239   -1.6795   -1.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9324   -1.5674    0.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0461    0.0161    1.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7277   -1.9695    1.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9523   -2.6865    0.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6784   -0.7668   -0.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4804   -0.0926    0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5782   -2.0570    1.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3536   -2.8983   -0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7688   -1.2292   -1.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6301   -2.1903    0.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3179   -0.2515    1.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4351    0.6478    0.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7490   -0.9231   -1.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4304    0.6922   -1.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6790    0.4766   -1.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6858    2.3592   -0.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4647    2.1403    0.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1764    2.1758    1.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1534   -1.2601    1.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4793    0.2895    1.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5286   -0.7020    1.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1147   -0.7293   -0.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5149    1.6938    1.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9992    1.8386   -0.4090 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
 13 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 19 22  2  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 14 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  0
 18 59  1  0
M  CHG  2  13   1  20  -1
M  END

  Mrv0541 05041410592D          

 22 21  0  0  0  0            999 V2000
    4.2355   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3967   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2217   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2381   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9526   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092   -3.2704    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   16.3815   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0796   -3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2546   -2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6671   -3.2704    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 14  1  0  0  0  0
 18  2  1  0  0  0  0
 18  3  1  0  0  0  0
 18 15  1  0  0  0  0
 18 16  1  0  0  0  0
 22 17  1  0  0  0  0
 22 19  2  0  0  0  0
 22 20  2  0  0  0  0
 22 21  2  0  0  0  0
M  CHG  2  18   1  22  -1
M  END
> <DATABASE_ID>
HMDB0244657

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCC[N+](C)(C)CCC[S-](=O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H37NO3S/c1-4-5-6-7-8-9-10-11-12-13-15-18(2,3)16-14-17-22(19,20)21/h4-17H2,1-3H3

> <INCHI_KEY>
IZWSFJTYBVKZNK-UHFFFAOYSA-N

> <FORMULA>
C17H37NO3S

> <MOLECULAR_WEIGHT>
335.546

> <EXACT_MASS>
335.249414745

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
41.45867113044914

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[3-(dodecyldimethylazaniumyl)propyl]trioxo-λ⁶-sulfanuide

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
51.21

> <JCHEM_REFRACTIVITY>
105.01329999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[3-(dodecyldimethylammonio)propyl]trioxo-λ⁶-sulfanuide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244657
     RDKit          3D
N-Dodecyl-N,N-dimethyl-3-ammonio-1-propanesulfonate
 59 58  0  0  0  0  0  0  0  0999 V2000
   -7.0091    1.4742    1.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1552    1.4995   -0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1321    0.1402   -0.9848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8458   -0.6183   -0.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6466    0.1079   -1.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3904   -0.6775   -0.9919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1099   -0.9300    0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8506   -1.7084    0.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6103   -1.0270    0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5509   -1.9481    0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8637   -1.4156   -0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2207   -0.0907    0.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5086    0.4047    0.1227 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.6458    0.1345   -1.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4902    1.8384    0.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5028   -0.2458    0.9213 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9031   -0.1812    0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4803    1.2053    0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1730    1.0004   -0.2391 S   0  0  0  0  0  6  0  0  0  0  0  0
    8.1008    0.2144   -1.7259 O   0  0  0  0  0  1  0  0  0  0  0  0
    8.9078    0.1250    0.7310 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8368    2.3347   -0.4011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7050    2.4551    1.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9999    1.2479    1.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3118    0.6978    1.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3458    2.1253   -0.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1327    1.9602   -0.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9570   -0.4820   -0.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3098    0.2416   -2.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7271   -0.8567    0.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9312   -1.5727   -1.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5307    1.0736   -0.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7780    0.3035   -2.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5233   -0.1567   -1.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4239   -1.6795   -1.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9324   -1.5674    0.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0461    0.0161    1.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7277   -1.9695    1.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9523   -2.6865    0.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6784   -0.7668   -0.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4804   -0.0926    0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5782   -2.0570    1.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3536   -2.8983   -0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7688   -1.2292   -1.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6301   -2.1903    0.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3179   -0.2515    1.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4351    0.6478    0.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7490   -0.9231   -1.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4304    0.6922   -1.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6790    0.4766   -1.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6858    2.3592   -0.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4647    2.1403    0.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1764    2.1758    1.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1534   -1.2601    1.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4793    0.2895    1.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5286   -0.7020    1.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1147   -0.7293   -0.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5149    1.6938    1.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9992    1.8386   -0.4090 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
 13 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 19 22  2  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 14 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  0
 18 59  1  0
M  CHG  2  13   1  20  -1
M  END

HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+1
HETATM   19  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   22  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S-1
CONECT    1    4                                                            
CONECT    2   18                                                            
CONECT    3   18                                                            
CONECT    4    1    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   15                                                       
CONECT   14   16   17                                                       
CONECT   15   13   18                                                       
CONECT   16   14   18                                                       
CONECT   17   14   22                                                       
CONECT   18    2    3   15   16                                             
CONECT   19   22                                                            
CONECT   20   22                                                            
CONECT   21   22                                                            
CONECT   22   17   19   20   21                                             
MASTER        0    0    0    0    0    0    0    0   22    0   42    0
END

COMPND    HMDB0244657
HETATM    1  C1  UNL     1      -7.009   1.474   1.135  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.155   1.500  -0.357  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.132   0.140  -0.985  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.846  -0.618  -0.726  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.647   0.108  -1.260  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.390  -0.678  -0.992  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.110  -0.930   0.448  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.851  -1.708   0.663  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.610  -1.027   0.130  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.551  -1.948   0.438  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.864  -1.416  -0.029  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.221  -0.091   0.598  1.00  0.00           C  
HETATM   13  N1  UNL     1       3.509   0.405   0.123  1.00  0.00           N1+
HETATM   14  C13 UNL     1       3.646   0.135  -1.292  1.00  0.00           C  
HETATM   15  C14 UNL     1       3.490   1.838   0.302  1.00  0.00           C  
HETATM   16  C15 UNL     1       4.503  -0.246   0.921  1.00  0.00           C  
HETATM   17  C16 UNL     1       5.903  -0.181   0.454  1.00  0.00           C  
HETATM   18  C17 UNL     1       6.480   1.205   0.334  1.00  0.00           C  
HETATM   19  S1  UNL     1       8.173   1.000  -0.239  1.00  0.00           S  
HETATM   20  O1  UNL     1       8.101   0.214  -1.726  1.00  0.00           O1-
HETATM   21  O2  UNL     1       8.908   0.125   0.731  1.00  0.00           O  
HETATM   22  O3  UNL     1       8.837   2.335  -0.401  1.00  0.00           O  
HETATM   23  H1  UNL     1      -6.705   2.455   1.539  1.00  0.00           H  
HETATM   24  H2  UNL     1      -8.000   1.248   1.608  1.00  0.00           H  
HETATM   25  H3  UNL     1      -6.312   0.698   1.505  1.00  0.00           H  
HETATM   26  H4  UNL     1      -6.346   2.125  -0.814  1.00  0.00           H  
HETATM   27  H5  UNL     1      -8.133   1.960  -0.628  1.00  0.00           H  
HETATM   28  H6  UNL     1      -7.957  -0.482  -0.572  1.00  0.00           H  
HETATM   29  H7  UNL     1      -7.310   0.242  -2.055  1.00  0.00           H  
HETATM   30  H8  UNL     1      -5.727  -0.857   0.333  1.00  0.00           H  
HETATM   31  H9  UNL     1      -5.931  -1.573  -1.298  1.00  0.00           H  
HETATM   32  H10 UNL     1      -4.531   1.074  -0.715  1.00  0.00           H  
HETATM   33  H11 UNL     1      -4.778   0.303  -2.350  1.00  0.00           H  
HETATM   34  H12 UNL     1      -2.523  -0.157  -1.480  1.00  0.00           H  
HETATM   35  H13 UNL     1      -3.424  -1.680  -1.512  1.00  0.00           H  
HETATM   36  H14 UNL     1      -3.932  -1.567   0.881  1.00  0.00           H  
HETATM   37  H15 UNL     1      -3.046   0.016   1.030  1.00  0.00           H  
HETATM   38  H16 UNL     1      -1.728  -1.969   1.724  1.00  0.00           H  
HETATM   39  H17 UNL     1      -1.952  -2.687   0.108  1.00  0.00           H  
HETATM   40  H18 UNL     1      -0.678  -0.767  -0.926  1.00  0.00           H  
HETATM   41  H19 UNL     1      -0.480  -0.093   0.732  1.00  0.00           H  
HETATM   42  H20 UNL     1       0.578  -2.057   1.545  1.00  0.00           H  
HETATM   43  H21 UNL     1       0.354  -2.898  -0.079  1.00  0.00           H  
HETATM   44  H22 UNL     1       1.769  -1.229  -1.131  1.00  0.00           H  
HETATM   45  H23 UNL     1       2.630  -2.190   0.175  1.00  0.00           H  
HETATM   46  H24 UNL     1       2.318  -0.252   1.689  1.00  0.00           H  
HETATM   47  H25 UNL     1       1.435   0.648   0.447  1.00  0.00           H  
HETATM   48  H26 UNL     1       3.749  -0.923  -1.534  1.00  0.00           H  
HETATM   49  H27 UNL     1       4.430   0.692  -1.793  1.00  0.00           H  
HETATM   50  H28 UNL     1       2.679   0.477  -1.769  1.00  0.00           H  
HETATM   51  H29 UNL     1       3.686   2.359  -0.659  1.00  0.00           H  
HETATM   52  H30 UNL     1       2.465   2.140   0.588  1.00  0.00           H  
HETATM   53  H31 UNL     1       4.176   2.176   1.105  1.00  0.00           H  
HETATM   54  H32 UNL     1       4.153  -1.260   1.151  1.00  0.00           H  
HETATM   55  H33 UNL     1       4.479   0.290   1.920  1.00  0.00           H  
HETATM   56  H34 UNL     1       6.529  -0.702   1.238  1.00  0.00           H  
HETATM   57  H35 UNL     1       6.115  -0.729  -0.481  1.00  0.00           H  
HETATM   58  H36 UNL     1       6.515   1.694   1.350  1.00  0.00           H  
HETATM   59  H37 UNL     1       5.999   1.839  -0.409  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3   26   27
CONECT    3    4   28   29
CONECT    4    5   30   31
CONECT    5    6   32   33
CONECT    6    7   34   35
CONECT    7    8   36   37
CONECT    8    9   38   39
CONECT    9   10   40   41
CONECT   10   11   42   43
CONECT   11   12   44   45
CONECT   12   13   46   47
CONECT   13   14   15   16
CONECT   14   48   49   50
CONECT   15   51   52   53
CONECT   16   17   54   55
CONECT   17   18   56   57
CONECT   18   19   58   59
CONECT   19   20   21   21   22
CONECT   19   22
END

HMDB0244657
     RDKit          3D
N-Dodecyl-N,N-dimethyl-3-ammonio-1-propanesulfonate
 59 58  0  0  0  0  0  0  0  0999 V2000
   -7.0091    1.4742    1.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1552    1.4995   -0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1321    0.1402   -0.9848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8458   -0.6183   -0.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6466    0.1079   -1.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3904   -0.6775   -0.9919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1099   -0.9300    0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8506   -1.7084    0.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6103   -1.0270    0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5509   -1.9481    0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8637   -1.4156   -0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2207   -0.0907    0.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5086    0.4047    0.1227 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.6458    0.1345   -1.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4902    1.8384    0.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5028   -0.2458    0.9213 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9031   -0.1812    0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4803    1.2053    0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1730    1.0004   -0.2391 S   0  0  0  0  0  6  0  0  0  0  0  0
    8.1008    0.2144   -1.7259 O   0  0  0  0  0  1  0  0  0  0  0  0
    8.9078    0.1250    0.7310 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8368    2.3347   -0.4011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7050    2.4551    1.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9999    1.2479    1.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3118    0.6978    1.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3458    2.1253   -0.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1327    1.9602   -0.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9570   -0.4820   -0.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3098    0.2416   -2.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7271   -0.8567    0.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9312   -1.5727   -1.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5307    1.0736   -0.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7780    0.3035   -2.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5233   -0.1567   -1.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4239   -1.6795   -1.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9324   -1.5674    0.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0461    0.0161    1.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7277   -1.9695    1.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9523   -2.6865    0.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6784   -0.7668   -0.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4804   -0.0926    0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5782   -2.0570    1.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3536   -2.8983   -0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7688   -1.2292   -1.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6301   -2.1903    0.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3179   -0.2515    1.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4351    0.6478    0.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7490   -0.9231   -1.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4304    0.6922   -1.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6790    0.4766   -1.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6858    2.3592   -0.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4647    2.1403    0.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1764    2.1758    1.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1534   -1.2601    1.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4793    0.2895    1.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5286   -0.7020    1.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1147   -0.7293   -0.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5149    1.6938    1.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9992    1.8386   -0.4090 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
 13 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 19 22  2  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 14 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  0
 18 59  1  0
M  CHG  2  13   1  20  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-(Dodecyldimethylammonio)propanesulfonate	ChEBI
3-(Lauryldimethylammonio)propanesulfonate	ChEBI
3-(N,N-Dimethyldodecylammonio)propanesulfonate	ChEBI
3-(N,N-Dimethyllaurylammonio)propanesulfonate	ChEBI
Dodecyl sulfobetaine	ChEBI
Dodecyldimethyl(3-sulphonatopropyl)ammonium	ChEBI
Lauryl sultaine	ChEBI
N,N-Dimethyl-N-(3-sulfopropyl)-1-dodecanaminium hydroxide inner salt	ChEBI
SB3-12	ChEBI
Zwittergent 3-12	ChEBI
3-(Dodecyldimethylammonio)propanesulfonic acid	Generator
3-(Dodecyldimethylammonio)propanesulphonate	Generator
3-(Dodecyldimethylammonio)propanesulphonic acid	Generator
3-(Lauryldimethylammonio)propanesulfonic acid	Generator
3-(Lauryldimethylammonio)propanesulphonate	Generator
3-(Lauryldimethylammonio)propanesulphonic acid	Generator
3-(N,N-Dimethyldodecylammonio)propanesulfonic acid	Generator
3-(N,N-Dimethyldodecylammonio)propanesulphonate	Generator
3-(N,N-Dimethyldodecylammonio)propanesulphonic acid	Generator
3-(N,N-Dimethyllaurylammonio)propanesulfonic acid	Generator
3-(N,N-Dimethyllaurylammonio)propanesulphonate	Generator
3-(N,N-Dimethyllaurylammonio)propanesulphonic acid	Generator
Dodecyl sulphobetaine	Generator
Dodecyldimethyl(3-sulfonatopropyl)ammonium	Generator
N,N-Dimethyl-N-(3-sulphopropyl)-1-dodecanaminium hydroxide inner salt	Generator
N-Dodecyl-N,N-dimethyl-3-ammonio-1-propanesulfonic acid	Generator
N-Dodecyl-N,N-dimethyl-3-ammonio-1-propanesulphonate	Generator
N-Dodecyl-N,N-dimethyl-3-ammonio-1-propanesulphonic acid	Generator
Lauryl sulphobetaine	HMDB
BS-12	HMDB
N-Dodecyl-N,N-dimethylammonium-1-propane-3-sulfonate	HMDB
Zwittergent	HMDB
TM 3-12	HMDB
BS 12	HMDB
N-Dodecyl-N,N-dimethyl-3-amino-1-propane sulfonate	HMDB
Lauryl sulfobetaine	HMDB
N-Dodecyl-N,N-dimethyl-3-ammonio-1-propanesulfonate	ChEBI

Chemical Formula

C₁₇H₃₇NO₃S

Average Molecular Weight

335.546

Monoisotopic Molecular Weight

335.249414745

IUPAC Name

[3-(dodecyldimethylazaniumyl)propyl]trioxo-λ⁶-sulfanuide

Traditional Name

[3-(dodecyldimethylammonio)propyl]trioxo-λ⁶-sulfanuide

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCC[N+](C)(C)CCC[S-](=O)(=O)=O

InChI Identifier

InChI=1S/C17H37NO3S/c1-4-5-6-7-8-9-10-11-12-13-15-18(2,3)16-14-17-22(19,20)21/h4-17H2,1-3H3

InChI Key

IZWSFJTYBVKZNK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetraalkylammonium salts. These are organonitrogen compounds containing a quaternary ammonium substituted with four alkyl chains.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Quaternary ammonium salts

Direct Parent

Tetraalkylammonium salts

Alternative Parents

Substituents

Tetraalkylammonium salt
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic salt
Organic zwitterion
Organosulfur compound
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

ammonium betaine (CHEBI:75303 )
a small molecule (CPD-10672 )

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
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	51.21 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	105.01 m³·mol⁻¹	ChemAxon
Polarizability	41.46 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]+	183.904	30932474
DeepCCS	[M-H]-	181.506	30932474
DeepCCS	[M-2H]-	215.018	30932474
DeepCCS	[M+Na]+	191.647	30932474
AllCCS	[M+H]+	194.7	32859911
AllCCS	[M+H-H2O]+	192.3	32859911
AllCCS	[M+NH4]+	197.0	32859911
AllCCS	[M+Na]+	197.6	32859911
AllCCS	[M-H]-	192.1	32859911
AllCCS	[M+Na-2H]-	193.1	32859911
AllCCS	[M+HCOO]-	194.4	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

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

76413

KEGG Compound ID

Not Available

BioCyc ID

CPD-10672

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

84703

PDB ID

Not Available

ChEBI ID

75303

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1242241

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-Dodecyl-N,N-dimethyl-3-ammonio-1-propanesulfonate (HMDB0244657)

MOL for HMDB0244657 (N-Dodecyl-N,N-dimethyl-3-ammonio-1-propanesulfonate)

3D MOL for HMDB0244657 (N-Dodecyl-N,N-dimethyl-3-ammonio-1-propanesulfonate)

3D SDF for HMDB0244657 (N-Dodecyl-N,N-dimethyl-3-ammonio-1-propanesulfonate)

3D-SDF for HMDB0244657 (N-Dodecyl-N,N-dimethyl-3-ammonio-1-propanesulfonate)

PDB for HMDB0244657 (N-Dodecyl-N,N-dimethyl-3-ammonio-1-propanesulfonate)

3D PDB for HMDB0244657 (N-Dodecyl-N,N-dimethyl-3-ammonio-1-propanesulfonate)

SMILES for HMDB0244657 (N-Dodecyl-N,N-dimethyl-3-ammonio-1-propanesulfonate)

INCHI for HMDB0244657 (N-Dodecyl-N,N-dimethyl-3-ammonio-1-propanesulfonate)

Structure for HMDB0244657 (N-Dodecyl-N,N-dimethyl-3-ammonio-1-propanesulfonate)

3D Structure for HMDB0244657 (N-Dodecyl-N,N-dimethyl-3-ammonio-1-propanesulfonate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices