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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:06:13 UTC

Update Date

2022-09-22 17:45:20 UTC

HMDB ID

HMDB0256581

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Pipes

Description

2,2'-piperazine-1,4-diylbisethanesulfonic acid, also known as 1,4-piperazinebis(ethanesulfonate), belongs to the class of organic compounds known as n-alkylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an alkyl group. Based on a literature review very few articles have been published on 2,2'-piperazine-1,4-diylbisethanesulfonic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pipes is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Pipes 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

HMDB0256581
     RDKit          3D
Pipes
 36 36  0  0  0  0  0  0  0  0999 V2000
    3.5635    0.3546    1.6768 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5894    0.0939    0.5909 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.9946    1.4050    0.0352 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8403   -0.7527    1.2739 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7496   -0.8522   -0.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6476   -0.0549   -1.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6203    0.3690   -0.4243 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6856    1.1999   -1.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6833    1.2568   -0.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2252   -0.0539   -0.5285 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4329   -0.3086    0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6609    0.3629   -0.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0740   -0.0947    0.6321 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.8427    0.3594    2.0246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3404   -1.5795    0.5445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4554    0.6931    0.0380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2546   -1.0825   -0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9831   -0.5079    0.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5558   -1.6545    1.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5448   -1.0567   -1.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4892   -1.8063   -0.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0579    0.7982   -1.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1584   -0.7042   -2.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5565    0.7921   -2.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0333    2.2510   -1.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2595    1.9735   -1.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5224    1.6220    0.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6135   -1.4125    0.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3077   -0.0500    1.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9114    0.0342   -1.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6319    1.4514   -0.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4289    1.6472    0.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6717   -1.9446    0.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1333   -1.4464   -1.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5879    0.0578    1.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5253   -1.3602    0.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  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  2  0
 13 15  2  0
 13 16  1  0
 10 17  1  0
 17 18  1  0
 18  7  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 16 32  1  0
 17 33  1  0
 17 34  1  0
 18 35  1  0
 18 36  1  0
M  END

  Mrv0541 05041409382D          

 18 18  0  0  0  0            999 V2000
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  1  1  0  0  0  0
  9  3  1  0  0  0  0
  9  5  1  0  0  0  0
 10  2  1  0  0  0  0
 10  4  1  0  0  0  0
 10  6  1  0  0  0  0
 17  7  1  0  0  0  0
 17 11  1  0  0  0  0
 17 12  2  0  0  0  0
 17 13  2  0  0  0  0
 18  8  1  0  0  0  0
 18 14  1  0  0  0  0
 18 15  2  0  0  0  0
 18 16  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256581

> <DATABASE_NAME>
hmdb

> <SMILES>
OS(=O)(=O)CCN1CCN(CCS(O)(=O)=O)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C8H18N2O6S2/c11-17(12,13)7-5-9-1-2-10(4-3-9)6-8-18(14,15)16/h1-8H2,(H,11,12,13)(H,14,15,16)

> <INCHI_KEY>
IHPYMWDTONKSCO-UHFFFAOYSA-N

> <FORMULA>
C8H18N2O6S2

> <MOLECULAR_WEIGHT>
302.368

> <EXACT_MASS>
302.060627698

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
28.415394715085416

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[4-(2-sulfoethyl)piperazin-1-yl]ethane-1-sulfonic acid

> <ALOGPS_LOGP>
-2.52

> <JCHEM_LOGP>
-4.888724127642302

> <ALOGPS_LOGS>
-1.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
-1.1757377042146384

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.777688402100278

> <JCHEM_PKA_STRONGEST_BASIC>
7.446019032472219

> <JCHEM_POLAR_SURFACE_AREA>
115.22

> <JCHEM_REFRACTIVITY>
65.41080000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pipes

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256581
     RDKit          3D
Pipes
 36 36  0  0  0  0  0  0  0  0999 V2000
    3.5635    0.3546    1.6768 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5894    0.0939    0.5909 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.9946    1.4050    0.0352 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8403   -0.7527    1.2739 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7496   -0.8522   -0.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6476   -0.0549   -1.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6203    0.3690   -0.4243 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6856    1.1999   -1.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6833    1.2568   -0.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2252   -0.0539   -0.5285 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4329   -0.3086    0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6609    0.3629   -0.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0740   -0.0947    0.6321 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.8427    0.3594    2.0246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3404   -1.5795    0.5445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4554    0.6931    0.0380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2546   -1.0825   -0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9831   -0.5079    0.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5558   -1.6545    1.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5448   -1.0567   -1.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4892   -1.8063   -0.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0579    0.7982   -1.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1584   -0.7042   -2.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5565    0.7921   -2.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0333    2.2510   -1.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2595    1.9735   -1.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5224    1.6220    0.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6135   -1.4125    0.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3077   -0.0500    1.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9114    0.0342   -1.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6319    1.4514   -0.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4289    1.6472    0.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6717   -1.9446    0.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1333   -1.4464   -1.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5879    0.0578    1.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5253   -1.3602    0.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  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  2  0
 13 15  2  0
 13 16  1  0
 10 17  1  0
 17 18  1  0
 18  7  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 16 32  1  0
 17 33  1  0
 17 34  1  0
 18 35  1  0
 18 36  1  0
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  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   17  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
HETATM   18  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    2    9                                                       
CONECT    2    1   10                                                       
CONECT    3    4    9                                                       
CONECT    4    3   10                                                       
CONECT    5    7    9                                                       
CONECT    6    8   10                                                       
CONECT    7    5   17                                                       
CONECT    8    6   18                                                       
CONECT    9    1    3    5                                                  
CONECT   10    2    4    6                                                  
CONECT   11   17                                                            
CONECT   12   17                                                            
CONECT   13   17                                                            
CONECT   14   18                                                            
CONECT   15   18                                                            
CONECT   16   18                                                            
CONECT   17    7   11   12   13                                             
CONECT   18    8   14   15   16                                             
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

COMPND    HMDB0256581
HETATM    1  O1  UNL     1       3.563   0.355   1.677  1.00  0.00           O  
HETATM    2  S1  UNL     1       4.589   0.094   0.591  1.00  0.00           S  
HETATM    3  O2  UNL     1       4.995   1.405   0.035  1.00  0.00           O  
HETATM    4  O3  UNL     1       5.840  -0.753   1.274  1.00  0.00           O  
HETATM    5  C1  UNL     1       3.750  -0.852  -0.694  1.00  0.00           C  
HETATM    6  C2  UNL     1       2.648  -0.055  -1.265  1.00  0.00           C  
HETATM    7  N1  UNL     1       1.620   0.369  -0.424  1.00  0.00           N  
HETATM    8  C3  UNL     1       0.686   1.200  -1.112  1.00  0.00           C  
HETATM    9  C4  UNL     1      -0.683   1.257  -0.452  1.00  0.00           C  
HETATM   10  N2  UNL     1      -1.225  -0.054  -0.528  1.00  0.00           N  
HETATM   11  C5  UNL     1      -2.433  -0.309   0.154  1.00  0.00           C  
HETATM   12  C6  UNL     1      -3.661   0.363  -0.351  1.00  0.00           C  
HETATM   13  S2  UNL     1      -5.074  -0.095   0.632  1.00  0.00           S  
HETATM   14  O4  UNL     1      -4.843   0.359   2.025  1.00  0.00           O  
HETATM   15  O5  UNL     1      -5.340  -1.580   0.544  1.00  0.00           O  
HETATM   16  O6  UNL     1      -6.455   0.693   0.038  1.00  0.00           O  
HETATM   17  C7  UNL     1      -0.255  -1.083  -0.253  1.00  0.00           C  
HETATM   18  C8  UNL     1       0.983  -0.508   0.461  1.00  0.00           C  
HETATM   19  H1  UNL     1       5.556  -1.655   1.540  1.00  0.00           H  
HETATM   20  H2  UNL     1       4.545  -1.057  -1.450  1.00  0.00           H  
HETATM   21  H3  UNL     1       3.489  -1.806  -0.246  1.00  0.00           H  
HETATM   22  H4  UNL     1       3.058   0.798  -1.825  1.00  0.00           H  
HETATM   23  H5  UNL     1       2.158  -0.704  -2.052  1.00  0.00           H  
HETATM   24  H6  UNL     1       0.557   0.792  -2.134  1.00  0.00           H  
HETATM   25  H7  UNL     1       1.033   2.251  -1.202  1.00  0.00           H  
HETATM   26  H8  UNL     1      -1.259   1.974  -1.070  1.00  0.00           H  
HETATM   27  H9  UNL     1      -0.522   1.622   0.579  1.00  0.00           H  
HETATM   28  H10 UNL     1      -2.614  -1.412   0.140  1.00  0.00           H  
HETATM   29  H11 UNL     1      -2.308  -0.050   1.228  1.00  0.00           H  
HETATM   30  H12 UNL     1      -3.911   0.034  -1.399  1.00  0.00           H  
HETATM   31  H13 UNL     1      -3.632   1.451  -0.372  1.00  0.00           H  
HETATM   32  H14 UNL     1      -6.429   1.647   0.327  1.00  0.00           H  
HETATM   33  H15 UNL     1      -0.672  -1.945   0.283  1.00  0.00           H  
HETATM   34  H16 UNL     1       0.133  -1.446  -1.225  1.00  0.00           H  
HETATM   35  H17 UNL     1       0.588   0.058   1.325  1.00  0.00           H  
HETATM   36  H18 UNL     1       1.525  -1.360   0.838  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3    4    5
CONECT    4   19
CONECT    5    6   20   21
CONECT    6    7   22   23
CONECT    7    8   18
CONECT    8    9   24   25
CONECT    9   10   26   27
CONECT   10   11   17
CONECT   11   12   28   29
CONECT   12   13   30   31
CONECT   13   14   14   15   15
CONECT   13   16
CONECT   16   32
CONECT   17   18   33   34
CONECT   18   35   36
END

HMDB0256581
     RDKit          3D
Pipes
 36 36  0  0  0  0  0  0  0  0999 V2000
    3.5635    0.3546    1.6768 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5894    0.0939    0.5909 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.9946    1.4050    0.0352 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8403   -0.7527    1.2739 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7496   -0.8522   -0.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6476   -0.0549   -1.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6203    0.3690   -0.4243 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6856    1.1999   -1.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6833    1.2568   -0.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2252   -0.0539   -0.5285 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4329   -0.3086    0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6609    0.3629   -0.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0740   -0.0947    0.6321 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.8427    0.3594    2.0246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3404   -1.5795    0.5445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4554    0.6931    0.0380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2546   -1.0825   -0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9831   -0.5079    0.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5558   -1.6545    1.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5448   -1.0567   -1.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4892   -1.8063   -0.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0579    0.7982   -1.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1584   -0.7042   -2.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5565    0.7921   -2.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0333    2.2510   -1.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2595    1.9735   -1.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5224    1.6220    0.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6135   -1.4125    0.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3077   -0.0500    1.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9114    0.0342   -1.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6319    1.4514   -0.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4289    1.6472    0.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6717   -1.9446    0.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1333   -1.4464   -1.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5879    0.0578    1.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5253   -1.3602    0.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  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  2  0
 13 15  2  0
 13 16  1  0
 10 17  1  0
 17 18  1  0
 18  7  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 16 32  1  0
 17 33  1  0
 17 34  1  0
 18 35  1  0
 18 36  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1,4-Piperazinebis(ethanesulfonic acid)	ChEBI
1,4-Piperazinediethanesulfonic acid	ChEBI
2,2'-(Piperazine-1,4-diyl)bis(ethanesulphonic) acid	ChEBI
PIPERAZINE-N,n'-bis(2-ethanesulfonIC ACID)	ChEBI
1,4-Piperazinebis(ethanesulfonate)	Generator
1,4-Piperazinebis(ethanesulphonate)	Generator
1,4-Piperazinebis(ethanesulphonic acid)	Generator
1,4-Piperazinediethanesulfonate	Generator
1,4-Piperazinediethanesulphonate	Generator
1,4-Piperazinediethanesulphonic acid	Generator
2,2'-(Piperazine-1,4-diyl)bis(ethanesulfonic) acid	Generator
PIPERAZINE-N,n'-bis(2-ethanesulfonate)	Generator
PIPERAZINE-N,n'-bis(2-ethanesulphonate)	Generator
PIPERAZINE-N,n'-bis(2-ethanesulphonic acid)	Generator
2,2'-Piperazine-1,4-diylbisethanesulfonate	Generator
2,2'-Piperazine-1,4-diylbisethanesulphonate	Generator
2,2'-Piperazine-1,4-diylbisethanesulphonic acid	Generator
Piperazine-N,n'-bis(2-ethanesulfonic acid), sodium salt	MeSH
1,4-Piperazinediethane sulfonic acid	MeSH
1,4-Piperazineethanesulfonate	MeSH

Chemical Formula

C₈H₁₈N₂O₆S₂

Average Molecular Weight

302.368

Monoisotopic Molecular Weight

302.060627698

IUPAC Name

2-[4-(2-sulfoethyl)piperazin-1-yl]ethane-1-sulfonic acid

Traditional Name

pipes

CAS Registry Number

Not Available

SMILES

OS(=O)(=O)CCN1CCN(CCS(O)(=O)=O)CC1

InChI Identifier

InChI=1S/C8H18N2O6S2/c11-17(12,13)7-5-9-1-2-10(4-3-9)6-8-18(14,15)16/h1-8H2,(H,11,12,13)(H,14,15,16)

InChI Key

IHPYMWDTONKSCO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-alkylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an alkyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazinanes

Sub Class

Piperazines

Direct Parent

N-alkylpiperazines

Alternative Parents

Substituents

N-alkylpiperazine
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Alkanesulfonic acid
Tertiary amine
Tertiary aliphatic amine
Azacycle
Amine
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organosulfur compound
Organonitrogen compound
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

PIPES (CHEBI:44933 )

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	-2.5	ALOGPS
logP	-4.9	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	-1.8	ChemAxon
pKa (Strongest Basic)	7.45	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	115.22 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	65.41 m³·mol⁻¹	ChemAxon
Polarizability	28.42 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	160.288	30932474
DeepCCS	[M-H]-	157.93	30932474
DeepCCS	[M-2H]-	190.816	30932474
DeepCCS	[M+Na]+	166.381	30932474
AllCCS	[M+H]+	161.8	32859911
AllCCS	[M+H-H2O]+	158.8	32859911
AllCCS	[M+NH4]+	164.5	32859911
AllCCS	[M+Na]+	165.3	32859911
AllCCS	[M-H]-	158.8	32859911
AllCCS	[M+Na-2H]-	159.4	32859911
AllCCS	[M+HCOO]-	160.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pipes	OS(=O)(=O)CCN1CCN(CCS(O)(=O)=O)CC1	4131.3	Standard polar	33892256
Pipes	OS(=O)(=O)CCN1CCN(CCS(O)(=O)=O)CC1	1661.2	Standard non polar	33892256
Pipes	OS(=O)(=O)CCN1CCN(CCS(O)(=O)=O)CC1	2583.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pipes,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)CCN1CCN(CCS(=O)(=O)O)CC1	2526.0	Semi standard non polar	33892256
Pipes,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)CCN1CCN(CCS(=O)(=O)O)CC1	2535.8	Standard non polar	33892256
Pipes,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)CCN1CCN(CCS(=O)(=O)O)CC1	4178.1	Standard polar	33892256
Pipes,2TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)CCN1CCN(CCS(=O)(=O)O[Si](C)(C)C)CC1	2627.3	Semi standard non polar	33892256
Pipes,2TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)CCN1CCN(CCS(=O)(=O)O[Si](C)(C)C)CC1	2658.1	Standard non polar	33892256
Pipes,2TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)CCN1CCN(CCS(=O)(=O)O[Si](C)(C)C)CC1	3756.9	Standard polar	33892256
Pipes,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)CCN1CCN(CCS(=O)(=O)O)CC1	2766.5	Semi standard non polar	33892256
Pipes,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)CCN1CCN(CCS(=O)(=O)O)CC1	2818.7	Standard non polar	33892256
Pipes,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)CCN1CCN(CCS(=O)(=O)O)CC1	4231.1	Standard polar	33892256
Pipes,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)CCN1CCN(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC1	3091.7	Semi standard non polar	33892256
Pipes,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)CCN1CCN(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC1	3247.4	Standard non polar	33892256
Pipes,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)CCN1CCN(CCS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC1	3786.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Pipes GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-5950000000-8abf19023519386f1b85	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pipes 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pipes 40V, Negative-QTOF	splash10-002f-9800000000-dc2d8ab4db9f90200355	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pipes 20V, Negative-QTOF	splash10-0udl-2945000000-cfdbc8b2fefdbf70670a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pipes 30V, Negative-QTOF	splash10-0006-2910000000-cd473fd41e93c26b7bd0	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pipes 10V, Negative-QTOF	splash10-0udi-0019000000-e48b381d842cd4cfe7f2	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pipes 30V, Positive-QTOF	splash10-0h2b-9800000000-f010c9478ca6bbf12d1a	2021-09-20	HMDB team, MONA	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

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

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Asthma	33739820	details

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

72022

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

44933

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 Pipes (HMDB0256581)

MOL for HMDB0256581 (Pipes)

3D MOL for HMDB0256581 (Pipes)

3D SDF for HMDB0256581 (Pipes)

3D-SDF for HMDB0256581 (Pipes)

PDB for HMDB0256581 (Pipes)

3D PDB for HMDB0256581 (Pipes)

SMILES for HMDB0256581 (Pipes)

INCHI for HMDB0256581 (Pipes)

Structure for HMDB0256581 (Pipes)

3D Structure for HMDB0256581 (Pipes)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra