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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:50:26 UTC

Update Date

2022-03-07 02:53:23 UTC

HMDB ID

HMDB0032549

Secondary Accession Numbers

HMDB32549

Metabolite Identification

Common Name

N-Undecylbenzenesulfonic acid

Description

N-Undecylbenzenesulfonic acid, also known as 4-undecylbenzenesulphonate or alkyl(C11)benzenesulfonic acid, belongs to the class of organic compounds known as benzenesulfonic acids and derivatives. These are organic compounds containing a sulfonic acid or a derivative thereof that is linked to a benzene ring. Based on a literature review very few articles have been published on N-Undecylbenzenesulfonic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0032549
     RDKit          3D
N-Undecylbenzenesulfonic acid
 49 49  0  0  0  0  0  0  0  0999 V2000
    6.9463   -0.2845   -0.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9594    0.6396   -0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7086    0.6876   -0.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6624    1.5876   -0.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2630    1.1336    1.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7127   -0.2506    1.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4732   -0.3833    0.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0308   -1.8495    0.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1702   -2.0676   -0.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3092   -1.2194   -0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4934   -1.5203   -1.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6250   -0.6865   -0.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5071   -1.1631    0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5496   -0.3565    0.7558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7600    0.9100    0.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1168    1.8558    0.8235 S   0  0  0  0  0  6  0  0  0  0  0  0
   -7.3934    1.4866    2.2517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7322    3.3125    0.8135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4508    1.5536   -0.1361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8779    1.3793   -0.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8300    0.5794   -1.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0741   -0.0810   -1.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6622   -1.3401   -0.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9138   -0.1609   -0.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8104    0.2543    0.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3691    1.6573    0.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9893    1.1447   -1.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2688   -0.2852   -1.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0377    2.6358   -0.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7677    1.5912   -0.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0597    1.2683    1.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4397    1.8286    1.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4637   -0.6381    2.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4598   -0.9808    0.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7067    0.2915    0.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6906   -0.0947   -0.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7750   -2.1145    1.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8519   -2.4817   -0.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0562   -1.7679   -1.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4492   -3.1347   -0.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6435   -1.5010    0.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0785   -0.1364   -0.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2400   -1.3574   -2.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6951   -2.6098   -0.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3498   -2.1482    0.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2476   -0.7255    1.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5078    2.2476   -0.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0008    2.3617   -1.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1250    0.9329   -1.8402 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  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  2  0
 16 19  1  0
 15 20  1  0
 20 21  2  0
 21 12  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 13 45  1  0
 14 46  1  0
 19 47  1  0
 20 48  1  0
 21 49  1  0
M  END


  Mrv0541 05061306332D          

 21 21  0  0  0  0            999 V2000
   -5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    7.1230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    8.5520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.8375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  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
 14 12  1  0  0  0  0
 15 13  2  0  0  0  0
 16 11  1  0  0  0  0
 16 12  2  0  0  0  0
 16 13  1  0  0  0  0
 17 14  2  0  0  0  0
 17 15  1  0  0  0  0
 21 17  1  0  0  0  0
 21 18  1  0  0  0  0
 21 19  2  0  0  0  0
 21 20  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032549

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCC1=CC=C(C=C1)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H28O3S/c1-2-3-4-5-6-7-8-9-10-11-16-12-14-17(15-13-16)21(18,19)20/h12-15H,2-11H2,1H3,(H,18,19,20)

> <INCHI_KEY>
UCDCOJNNUVYFKJ-UHFFFAOYSA-N

> <FORMULA>
C17H28O3S

> <MOLECULAR_WEIGHT>
312.467

> <EXACT_MASS>
312.175915452

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
37.4646507895042

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-undecylbenzene-1-sulfonic acid

> <ALOGPS_LOGP>
3.48

> <JCHEM_LOGP>
6.113260572000001

> <ALOGPS_LOGS>
-5.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.8357933549423802

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
87.73169999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.33e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-undecylbenzenesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032549
     RDKit          3D
N-Undecylbenzenesulfonic acid
 49 49  0  0  0  0  0  0  0  0999 V2000
    6.9463   -0.2845   -0.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9594    0.6396   -0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7086    0.6876   -0.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6624    1.5876   -0.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2630    1.1336    1.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7127   -0.2506    1.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4732   -0.3833    0.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0308   -1.8495    0.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1702   -2.0676   -0.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3092   -1.2194   -0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4934   -1.5203   -1.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6250   -0.6865   -0.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5071   -1.1631    0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5496   -0.3565    0.7558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7600    0.9100    0.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1168    1.8558    0.8235 S   0  0  0  0  0  6  0  0  0  0  0  0
   -7.3934    1.4866    2.2517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7322    3.3125    0.8135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4508    1.5536   -0.1361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8779    1.3793   -0.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8300    0.5794   -1.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0741   -0.0810   -1.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6622   -1.3401   -0.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9138   -0.1609   -0.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8104    0.2543    0.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3691    1.6573    0.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9893    1.1447   -1.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2688   -0.2852   -1.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0377    2.6358   -0.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7677    1.5912   -0.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0597    1.2683    1.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4397    1.8286    1.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4637   -0.6381    2.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4598   -0.9808    0.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7067    0.2915    0.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6906   -0.0947   -0.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7750   -2.1145    1.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8519   -2.4817   -0.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0562   -1.7679   -1.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4492   -3.1347   -0.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6435   -1.5010    0.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0785   -0.1364   -0.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2400   -1.3574   -2.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6951   -2.6098   -0.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3498   -2.1482    0.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2476   -0.7255    1.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5078    2.2476   -0.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0008    2.3617   -1.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1250    0.9329   -1.8402 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  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  2  0
 16 19  1  0
 15 20  1  0
 20 21  2  0
 21 12  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 13 45  1  0
 14 46  1  0
 19 47  1  0
 20 48  1  0
 21 49  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -9.336  11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.002  12.320   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.668  11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335  12.320   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  12.320   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  12.320   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  12.320   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335  13.860   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002  12.320   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  14.630   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335  12.320   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002  13.860   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      10.669  15.400   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      10.106  13.296   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       8.566  15.964   0.000  0.00  0.00           O+0
HETATM   21  S   UNK     0       9.336  14.630   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   16                                                       
CONECT   12   14   16                                                       
CONECT   13   15   16                                                       
CONECT   14   12   17                                                       
CONECT   15   13   17                                                       
CONECT   16   11   12   13                                                  
CONECT   17   14   15   21                                                  
CONECT   18   21                                                            
CONECT   19   21                                                            
CONECT   20   21                                                            
CONECT   21   17   18   19   20                                             
MASTER        0    0    0    0    0    0    0    0   21    0   42    0
END

COMPND    HMDB0032549
HETATM    1  C1  UNL     1       6.946  -0.284  -0.723  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.959   0.640  -0.041  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.709   0.688  -0.859  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.662   1.588  -0.256  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.263   1.134   1.119  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.713  -0.251   1.070  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.473  -0.383   0.189  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.031  -1.850   0.255  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.170  -2.068  -0.591  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.309  -1.219  -0.125  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.493  -1.520  -1.042  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.625  -0.686  -0.589  1.00  0.00           C  
HETATM   13  C13 UNL     1      -4.507  -1.163   0.359  1.00  0.00           C  
HETATM   14  C14 UNL     1      -5.550  -0.357   0.756  1.00  0.00           C  
HETATM   15  C15 UNL     1      -5.760   0.910   0.252  1.00  0.00           C  
HETATM   16  S1  UNL     1      -7.117   1.856   0.823  1.00  0.00           S  
HETATM   17  O1  UNL     1      -7.393   1.487   2.252  1.00  0.00           O  
HETATM   18  O2  UNL     1      -6.732   3.313   0.814  1.00  0.00           O  
HETATM   19  O3  UNL     1      -8.451   1.554  -0.136  1.00  0.00           O  
HETATM   20  C16 UNL     1      -4.878   1.379  -0.692  1.00  0.00           C  
HETATM   21  C17 UNL     1      -3.830   0.579  -1.097  1.00  0.00           C  
HETATM   22  H1  UNL     1       7.074  -0.081  -1.786  1.00  0.00           H  
HETATM   23  H2  UNL     1       6.662  -1.340  -0.580  1.00  0.00           H  
HETATM   24  H3  UNL     1       7.914  -0.161  -0.153  1.00  0.00           H  
HETATM   25  H4  UNL     1       5.810   0.254   0.977  1.00  0.00           H  
HETATM   26  H5  UNL     1       6.369   1.657   0.051  1.00  0.00           H  
HETATM   27  H6  UNL     1       4.989   1.145  -1.850  1.00  0.00           H  
HETATM   28  H7  UNL     1       4.269  -0.285  -1.077  1.00  0.00           H  
HETATM   29  H8  UNL     1       4.038   2.636  -0.171  1.00  0.00           H  
HETATM   30  H9  UNL     1       2.768   1.591  -0.904  1.00  0.00           H  
HETATM   31  H10 UNL     1       4.060   1.268   1.867  1.00  0.00           H  
HETATM   32  H11 UNL     1       2.440   1.829   1.460  1.00  0.00           H  
HETATM   33  H12 UNL     1       2.464  -0.638   2.083  1.00  0.00           H  
HETATM   34  H13 UNL     1       3.460  -0.981   0.662  1.00  0.00           H  
HETATM   35  H14 UNL     1       0.707   0.292   0.631  1.00  0.00           H  
HETATM   36  H15 UNL     1       1.691  -0.095  -0.853  1.00  0.00           H  
HETATM   37  H16 UNL     1       0.775  -2.114   1.298  1.00  0.00           H  
HETATM   38  H17 UNL     1       1.852  -2.482  -0.134  1.00  0.00           H  
HETATM   39  H18 UNL     1       0.056  -1.768  -1.638  1.00  0.00           H  
HETATM   40  H19 UNL     1      -0.449  -3.135  -0.642  1.00  0.00           H  
HETATM   41  H20 UNL     1      -1.643  -1.501   0.903  1.00  0.00           H  
HETATM   42  H21 UNL     1      -1.079  -0.136  -0.155  1.00  0.00           H  
HETATM   43  H22 UNL     1      -2.240  -1.357  -2.098  1.00  0.00           H  
HETATM   44  H23 UNL     1      -2.695  -2.610  -0.925  1.00  0.00           H  
HETATM   45  H24 UNL     1      -4.350  -2.148   0.756  1.00  0.00           H  
HETATM   46  H25 UNL     1      -6.248  -0.726   1.502  1.00  0.00           H  
HETATM   47  H26 UNL     1      -8.508   2.248  -0.849  1.00  0.00           H  
HETATM   48  H27 UNL     1      -5.001   2.362  -1.115  1.00  0.00           H  
HETATM   49  H28 UNL     1      -3.125   0.933  -1.840  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3   25   26
CONECT    3    4   27   28
CONECT    4    5   29   30
CONECT    5    6   31   32
CONECT    6    7   33   34
CONECT    7    8   35   36
CONECT    8    9   37   38
CONECT    9   10   39   40
CONECT   10   11   41   42
CONECT   11   12   43   44
CONECT   12   13   13   21
CONECT   13   14   45
CONECT   14   15   15   46
CONECT   15   16   20
CONECT   16   17   17   18   18
CONECT   16   19
CONECT   19   47
CONECT   20   21   21   48
CONECT   21   49
END

HMDB0032549
     RDKit          3D
N-Undecylbenzenesulfonic acid
 49 49  0  0  0  0  0  0  0  0999 V2000
    6.9463   -0.2845   -0.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9594    0.6396   -0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7086    0.6876   -0.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6624    1.5876   -0.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2630    1.1336    1.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7127   -0.2506    1.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4732   -0.3833    0.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0308   -1.8495    0.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1702   -2.0676   -0.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3092   -1.2194   -0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4934   -1.5203   -1.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6250   -0.6865   -0.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5071   -1.1631    0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5496   -0.3565    0.7558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7600    0.9100    0.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1168    1.8558    0.8235 S   0  0  0  0  0  6  0  0  0  0  0  0
   -7.3934    1.4866    2.2517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7322    3.3125    0.8135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4508    1.5536   -0.1361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8779    1.3793   -0.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8300    0.5794   -1.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0741   -0.0810   -1.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6622   -1.3401   -0.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9138   -0.1609   -0.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8104    0.2543    0.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3691    1.6573    0.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9893    1.1447   -1.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2688   -0.2852   -1.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0377    2.6358   -0.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7677    1.5912   -0.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0597    1.2683    1.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4397    1.8286    1.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4637   -0.6381    2.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4598   -0.9808    0.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7067    0.2915    0.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6906   -0.0947   -0.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7750   -2.1145    1.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8519   -2.4817   -0.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0562   -1.7679   -1.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4492   -3.1347   -0.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6435   -1.5010    0.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0785   -0.1364   -0.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2400   -1.3574   -2.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6951   -2.6098   -0.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3498   -2.1482    0.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2476   -0.7255    1.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5078    2.2476   -0.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0008    2.3617   -1.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1250    0.9329   -1.8402 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  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  2  0
 16 19  1  0
 15 20  1  0
 20 21  2  0
 21 12  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 13 45  1  0
 14 46  1  0
 19 47  1  0
 20 48  1  0
 21 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-Undecylbenzene-1-sulfonic acid	ChEBI
4-Undecylbenzenesulphonic acid	ChEBI
Alkyl(C11)benzenesulfonic acid	ChEBI
p-Undecylbenzenesulfonic acid	ChEBI
4-Undecylbenzene-1-sulfonate	Generator
4-Undecylbenzene-1-sulphonate	Generator
4-Undecylbenzene-1-sulphonic acid	Generator
4-Undecylbenzenesulfonate	Generator
4-Undecylbenzenesulfonic acid	Generator
4-Undecylbenzenesulphonate	Generator
Alkyl(C11)benzenesulfonate	Generator
Alkyl(C11)benzenesulphonate	Generator
Alkyl(C11)benzenesulphonic acid	Generator
p-Undecylbenzenesulfonate	Generator
p-Undecylbenzenesulphonate	Generator
p-Undecylbenzenesulphonic acid	Generator
N-Undecylbenzenesulfonate	Generator
N-Undecylbenzenesulphonate	Generator
N-Undecylbenzenesulphonic acid	Generator
4-Undecyl-benzenesulfonic acid	HMDB
Undecyl-benzenesulfonic acid	HMDB
Undecylbenzenesulfonic acid	HMDB
Undecylbenzenesulphonic acid	HMDB

Chemical Formula

C₁₇H₂₈O₃S

Average Molecular Weight

312.467

Monoisotopic Molecular Weight

312.175915452

IUPAC Name

4-undecylbenzene-1-sulfonic acid

Traditional Name

4-undecylbenzenesulfonic acid

CAS Registry Number

50854-94-9

SMILES

CCCCCCCCCCCC1=CC=C(C=C1)S(O)(=O)=O

InChI Identifier

InChI=1S/C17H28O3S/c1-2-3-4-5-6-7-8-9-10-11-16-12-14-17(15-13-16)21(18,19)20/h12-15H,2-11H2,1H3,(H,18,19,20)

InChI Key

UCDCOJNNUVYFKJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzenesulfonic acids and derivatives. These are organic compounds containing a sulfonic acid or a derivative thereof that is linked to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonic acids and derivatives

Direct Parent

Benzenesulfonic acids and derivatives

Alternative Parents

Substituents

Benzenesulfonate
Benzenesulfonyl group
1-sulfo,2-unsubstituted aromatic compound
Arylsulfonic acid or derivatives
Sulfonyl
Organosulfonic acid
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0032549)

Cellular substructure

Membrane (HMDB: HMDB0032549)

Source

Exogenous

Food

Food (HMDB: HMDB0032549)

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	2.24 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	4.925 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00053 g/L	ALOGPS
logP	3.48	ALOGPS
logP	6.11	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	-1.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	87.73 m³·mol⁻¹	ChemAxon
Polarizability	37.46 Å³	ChemAxon
Number of Rings	1	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
DarkChem	[M+H]+	178.973	31661259
DarkChem	[M-H]-	178.9	31661259
DeepCCS	[M+H]+	179.391	30932474
DeepCCS	[M-H]-	176.841	30932474
DeepCCS	[M-2H]-	210.421	30932474
DeepCCS	[M+Na]+	187.048	30932474
AllCCS	[M+H]+	179.6	32859911
AllCCS	[M+H-H2O]+	176.6	32859911
AllCCS	[M+NH4]+	182.5	32859911
AllCCS	[M+Na]+	183.3	32859911
AllCCS	[M-H]-	180.7	32859911
AllCCS	[M+Na-2H]-	181.8	32859911
AllCCS	[M+HCOO]-	183.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Undecylbenzenesulfonic acid	CCCCCCCCCCCC1=CC=C(C=C1)S(O)(=O)=O	3553.0	Standard polar	33892256
N-Undecylbenzenesulfonic acid	CCCCCCCCCCCC1=CC=C(C=C1)S(O)(=O)=O	2450.0	Standard non polar	33892256
N-Undecylbenzenesulfonic acid	CCCCCCCCCCCC1=CC=C(C=C1)S(O)(=O)=O	2564.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-Undecylbenzenesulfonic acid,1TMS,isomer #1	CCCCCCCCCCCC1=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C1	2589.0	Semi standard non polar	33892256
N-Undecylbenzenesulfonic acid,1TMS,isomer #1	CCCCCCCCCCCC1=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C1	2451.0	Standard non polar	33892256
N-Undecylbenzenesulfonic acid,1TBDMS,isomer #1	CCCCCCCCCCCC1=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1	2856.6	Semi standard non polar	33892256
N-Undecylbenzenesulfonic acid,1TBDMS,isomer #1	CCCCCCCCCCCC1=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1	2686.7	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-Undecylbenzenesulfonic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-00ed-9570000000-bfd2e9cf3f044570146b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Undecylbenzenesulfonic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Undecylbenzenesulfonic acid 10V, Positive-QTOF	splash10-03di-0139000000-adc71638b1565216e87e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Undecylbenzenesulfonic acid 20V, Positive-QTOF	splash10-06sl-5593000000-294e15a8a039319c491d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Undecylbenzenesulfonic acid 40V, Positive-QTOF	splash10-0006-8930000000-7c3d5f087984576fa95b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Undecylbenzenesulfonic acid 10V, Negative-QTOF	splash10-03di-0009000000-c66a2a670157e923b4bd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Undecylbenzenesulfonic acid 20V, Negative-QTOF	splash10-03di-2029000000-61a01fab15faac7728a7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Undecylbenzenesulfonic acid 40V, Negative-QTOF	splash10-001i-9010000000-1be8e943c0b7ce1cbc80	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Undecylbenzenesulfonic acid 10V, Negative-QTOF	splash10-03di-0009000000-76a31d0171cdc851c8e9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Undecylbenzenesulfonic acid 20V, Negative-QTOF	splash10-03di-0009000000-76a31d0171cdc851c8e9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Undecylbenzenesulfonic acid 40V, Negative-QTOF	splash10-001i-9421000000-fa6dc3945ca94828ef49	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Undecylbenzenesulfonic acid 10V, Positive-QTOF	splash10-03di-0009000000-c50b31c3a06b5b73c7a5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Undecylbenzenesulfonic acid 20V, Positive-QTOF	splash10-03di-4559000000-61233043ed82d50cdfbe	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Undecylbenzenesulfonic acid 40V, Positive-QTOF	splash10-0035-8920000000-003cbd8a4da6c6e67974	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB010438

KNApSAcK ID

Not Available

Chemspider ID

35040

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

38222

PDB ID

Not Available

ChEBI ID

141538

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1611971

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). EAFUS: Everything Added to Food in the United States.. .

Showing metabocard for N-Undecylbenzenesulfonic acid (HMDB0032549)

MOL for HMDB0032549 (N-Undecylbenzenesulfonic acid)

3D MOL for HMDB0032549 (N-Undecylbenzenesulfonic acid)

3D SDF for HMDB0032549 (N-Undecylbenzenesulfonic acid)

3D-SDF for HMDB0032549 (N-Undecylbenzenesulfonic acid)

PDB for HMDB0032549 (N-Undecylbenzenesulfonic acid)

3D PDB for HMDB0032549 (N-Undecylbenzenesulfonic acid)

SMILES for HMDB0032549 (N-Undecylbenzenesulfonic acid)

INCHI for HMDB0032549 (N-Undecylbenzenesulfonic acid)

Structure for HMDB0032549 (N-Undecylbenzenesulfonic acid)

3D Structure for HMDB0032549 (N-Undecylbenzenesulfonic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra