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Showing metabocard for 3[N-Morpholino]propane sulfonic acid (HMDB0254880)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 14:21:26 UTC
Update Date2021-09-26 23:09:15 UTC
HMDB IDHMDB0254880
Secondary Accession NumbersNone
Metabolite Identification
Common Name3[N-Morpholino]propane sulfonic acid
Description This compound has been identified in human blood as reported by (PMID: 31557052 ). 3[n-morpholino]propane sulfonic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3[N-Morpholino]propane sulfonic acid 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0254880 (3[N-Morpholino]propane sulfonic acid)


  Mrv0541 02231216562D          

 13 13  0  0  0  0            999 V2000
   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    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
    0.7145   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
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3D MOL for HMDB0254880 (3[N-Morpholino]propane sulfonic acid)

HMDB0254880
     RDKit          3D
3[N-Morpholino]propane sulfonic acid
 28 28  0  0  0  0  0  0  0  0999 V2000
    3.6174    2.0466    0.4634 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9890    1.0248   -0.4014 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.9885    1.5875   -1.3691 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2303    0.3577   -1.3556 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2451   -0.2991    0.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1208    0.1070    1.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0137    0.7620    0.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6810    0.0204   -0.3114 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7608    0.6930   -0.9384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0303    0.4401   -0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2941   -0.9169   -0.1583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3084   -1.6511    0.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9193   -1.3453   -0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9999    0.1291   -0.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0376   -0.7988    1.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9326   -1.0663   -0.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8499   -0.7656    1.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5619    0.8491    2.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7723    1.0464    1.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3111    1.7271    0.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5552    1.7885   -0.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8176    0.4086   -1.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9349    0.8871    0.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8606    0.9383   -0.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4951   -2.7322    0.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3537   -1.5130    1.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8998   -1.8653   -1.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1872   -1.8595    0.5267 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  8  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
  9 21  1  0
  9 22  1  0
 10 23  1  0
 10 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 13 28  1  0
M  END
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3D SDF for HMDB0254880 (3[N-Morpholino]propane sulfonic acid)


  Mrv0541 02231216562D          

 13 13  0  0  0  0            999 V2000
   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    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
    0.7145   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254880

> <DATABASE_NAME>
hmdb

> <SMILES>
OS(=O)(=O)CCCN1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C7H15NO4S/c9-13(10,11)7-1-2-8-3-5-12-6-4-8/h1-7H2,(H,9,10,11)

> <INCHI_KEY>
DVLFYONBTKHTER-UHFFFAOYSA-N

> <FORMULA>
C7H15NO4S

> <MOLECULAR_WEIGHT>
209.263

> <EXACT_MASS>
209.072178663

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
20.781075065036624

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(morpholin-4-yl)propane-1-sulfonic acid

> <ALOGPS_LOGP>
-1.65

> <JCHEM_LOGP>
-2.425969059909364

> <ALOGPS_LOGS>
-0.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.9625622930346376

> <JCHEM_PKA_STRONGEST_BASIC>
6.882464284801161

> <JCHEM_POLAR_SURFACE_AREA>
66.84

> <JCHEM_REFRACTIVITY>
48.614300000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.72e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
morpholinopropanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0254880 (3[N-Morpholino]propane sulfonic acid)

HMDB0254880
     RDKit          3D
3[N-Morpholino]propane sulfonic acid
 28 28  0  0  0  0  0  0  0  0999 V2000
    3.6174    2.0466    0.4634 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9890    1.0248   -0.4014 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.9885    1.5875   -1.3691 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2303    0.3577   -1.3556 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2451   -0.2991    0.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1208    0.1070    1.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0137    0.7620    0.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6810    0.0204   -0.3114 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7608    0.6930   -0.9384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0303    0.4401   -0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2941   -0.9169   -0.1583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3084   -1.6511    0.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9193   -1.3453   -0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9999    0.1291   -0.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0376   -0.7988    1.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9326   -1.0663   -0.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8499   -0.7656    1.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5619    0.8491    2.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7723    1.0464    1.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3111    1.7271    0.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5552    1.7885   -0.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8176    0.4086   -1.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9349    0.8871    0.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8606    0.9383   -0.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4951   -2.7322    0.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3537   -1.5130    1.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8998   -1.8653   -1.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1872   -1.8595    0.5267 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  8  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
  9 21  1  0
  9 22  1  0
 10 23  1  0
 10 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 13 28  1  0
M  END
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PDB for HMDB0254880 (3[N-Morpholino]propane sulfonic acid)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM    2  S   UNK     0      -4.001  -3.850   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0      -3.231  -5.184   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -4.771  -2.516   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       1.334  -3.850   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0254880 (3[N-Morpholino]propane sulfonic acid)

COMPND    HMDB0254880
HETATM    1  O1  UNL     1       3.617   2.047   0.463  1.00  0.00           O  
HETATM    2  S1  UNL     1       2.989   1.025  -0.401  1.00  0.00           S  
HETATM    3  O2  UNL     1       1.988   1.587  -1.369  1.00  0.00           O  
HETATM    4  O3  UNL     1       4.230   0.358  -1.356  1.00  0.00           O  
HETATM    5  C1  UNL     1       2.245  -0.299   0.474  1.00  0.00           C  
HETATM    6  C2  UNL     1       1.121   0.107   1.374  1.00  0.00           C  
HETATM    7  C3  UNL     1      -0.014   0.762   0.688  1.00  0.00           C  
HETATM    8  N1  UNL     1      -0.681   0.020  -0.311  1.00  0.00           N  
HETATM    9  C4  UNL     1      -1.761   0.693  -0.938  1.00  0.00           C  
HETATM   10  C5  UNL     1      -3.030   0.440  -0.175  1.00  0.00           C  
HETATM   11  O4  UNL     1      -3.294  -0.917  -0.158  1.00  0.00           O  
HETATM   12  C6  UNL     1      -2.308  -1.651   0.471  1.00  0.00           C  
HETATM   13  C7  UNL     1      -0.919  -1.345  -0.093  1.00  0.00           C  
HETATM   14  H1  UNL     1       5.000   0.129  -0.744  1.00  0.00           H  
HETATM   15  H2  UNL     1       3.038  -0.799   1.075  1.00  0.00           H  
HETATM   16  H3  UNL     1       1.933  -1.066  -0.282  1.00  0.00           H  
HETATM   17  H4  UNL     1       0.850  -0.766   1.991  1.00  0.00           H  
HETATM   18  H5  UNL     1       1.562   0.849   2.103  1.00  0.00           H  
HETATM   19  H6  UNL     1      -0.772   1.046   1.471  1.00  0.00           H  
HETATM   20  H7  UNL     1       0.311   1.727   0.248  1.00  0.00           H  
HETATM   21  H8  UNL     1      -1.555   1.788  -0.909  1.00  0.00           H  
HETATM   22  H9  UNL     1      -1.818   0.409  -1.995  1.00  0.00           H  
HETATM   23  H10 UNL     1      -2.935   0.887   0.822  1.00  0.00           H  
HETATM   24  H11 UNL     1      -3.861   0.938  -0.715  1.00  0.00           H  
HETATM   25  H12 UNL     1      -2.495  -2.732   0.243  1.00  0.00           H  
HETATM   26  H13 UNL     1      -2.354  -1.513   1.551  1.00  0.00           H  
HETATM   27  H14 UNL     1      -0.900  -1.865  -1.096  1.00  0.00           H  
HETATM   28  H15 UNL     1      -0.187  -1.859   0.527  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3    4    5
CONECT    4   14
CONECT    5    6   15   16
CONECT    6    7   17   18
CONECT    7    8   19   20
CONECT    8    9   13
CONECT    9   10   21   22
CONECT   10   11   23   24
CONECT   11   12
CONECT   12   13   25   26
CONECT   13   27   28
END
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SMILES for HMDB0254880 (3[N-Morpholino]propane sulfonic acid)

OS(=O)(=O)CCCN1CCOCC1
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INCHI for HMDB0254880 (3[N-Morpholino]propane sulfonic acid)

InChI=1S/C7H15NO4S/c9-13(10,11)7-1-2-8-3-5-12-6-4-8/h1-7H2,(H,9,10,11)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3-(N-Morpholino)propanesulfonic acidGenerator
3-(N-Morpholino)propanesulphonateGenerator
3-(N-Morpholino)propanesulphonic acidGenerator
Morpholinopropane sulfonic acidMeSH
Morpholine propanesulphonic acidMeSH
MOPSMeSH
Chemical FormulaC7H15NO4S
Average Molecular Weight209.263
Monoisotopic Molecular Weight209.072178663
IUPAC Name3-(morpholin-4-yl)propane-1-sulfonic acid
Traditional Namemorpholinopropanesulfonic acid
CAS Registry NumberNot Available
SMILES
OS(=O)(=O)CCCN1CCOCC1
InChI Identifier
InChI=1S/C7H15NO4S/c9-13(10,11)7-1-2-8-3-5-12-6-4-8/h1-7H2,(H,9,10,11)
InChI KeyDVLFYONBTKHTER-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as morpholines. These are organic compounds containing a morpholine moiety, which consists of a six-member aliphatic saturated ring with the formula C4H9NO, where the oxygen and nitrogen atoms lie at positions 1 and 4, respectively.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassOxazinanes
Sub ClassMorpholines
Direct ParentMorpholines
Alternative Parents
Substituents
  • Morpholine
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Organosulfonic acid
  • Sulfonyl
  • Alkanesulfonic acid
  • Tertiary amine
  • Tertiary aliphatic amine
  • Dialkyl ether
  • Ether
  • Oxacycle
  • Azacycle
  • Organopnictogen compound
  • Organic oxygen compound
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Amine
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-1.6ALOGPS
logP-2.4ChemAxon
logS-0.75ALOGPS
pKa (Strongest Acidic)-0.96ChemAxon
pKa (Strongest Basic)6.88ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area66.84 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity48.61 m³·mol⁻¹ChemAxon
Polarizability20.78 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+139.23830932474
DeepCCS[M-H]-136.22330932474
DeepCCS[M-2H]-172.68230932474
DeepCCS[M+Na]+148.21930932474
AllCCS[M+H]+144.032859911
AllCCS[M+H-H2O]+140.232859911
AllCCS[M+NH4]+147.632859911
AllCCS[M+Na]+148.632859911
AllCCS[M-H]-143.132859911
AllCCS[M+Na-2H]-144.332859911
AllCCS[M+HCOO]-145.632859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20228.4595 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20226.43 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid460.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid247.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid84.0 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid163.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid44.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid245.4 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid234.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)768.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid565.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid39.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid611.4 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid177.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid193.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate675.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA433.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water300.0 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3[N-Morpholino]propane sulfonic acidOS(=O)(=O)CCCN1CCOCC12748.6Standard polar33892256
3[N-Morpholino]propane sulfonic acidOS(=O)(=O)CCCN1CCOCC11485.4Standard non polar33892256
3[N-Morpholino]propane sulfonic acidOS(=O)(=O)CCCN1CCOCC11761.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3[N-Morpholino]propane sulfonic acid,1TMS,isomer #1C[Si](C)(C)OS(=O)(=O)CCCN1CCOCC11797.0Semi standard non polar33892256
3[N-Morpholino]propane sulfonic acid,1TMS,isomer #1C[Si](C)(C)OS(=O)(=O)CCCN1CCOCC11764.7Standard non polar33892256
3[N-Morpholino]propane sulfonic acid,1TMS,isomer #1C[Si](C)(C)OS(=O)(=O)CCCN1CCOCC12719.2Standard polar33892256
3[N-Morpholino]propane sulfonic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)CCCN1CCOCC12051.6Semi standard non polar33892256
3[N-Morpholino]propane sulfonic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)CCCN1CCOCC12039.7Standard non polar33892256
3[N-Morpholino]propane sulfonic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)CCCN1CCOCC12840.9Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3[N-Morpholino]propane sulfonic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ufr-6900000000-c484eb594253f68a620d2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3[N-Morpholino]propane sulfonic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3[N-Morpholino]propane sulfonic acid 10V, Positive-QTOFsplash10-03di-0490000000-37a5620f1c25071c211b2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3[N-Morpholino]propane sulfonic acid 20V, Positive-QTOFsplash10-004i-1910000000-275c47935f864ed93e362015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3[N-Morpholino]propane sulfonic acid 40V, Positive-QTOFsplash10-0006-9300000000-0f39a60195b60ac5d7f02015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3[N-Morpholino]propane sulfonic acid 10V, Negative-QTOFsplash10-0a4i-4190000000-b1d5878204557d8d3dce2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3[N-Morpholino]propane sulfonic acid 20V, Negative-QTOFsplash10-001i-9230000000-a1830d5422243af5b6e92015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3[N-Morpholino]propane sulfonic acid 40V, Negative-QTOFsplash10-001i-9000000000-4eae7b5e628f012a41962015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3[N-Morpholino]propane sulfonic acid 10V, Negative-QTOFsplash10-0a4i-0090000000-33b395d50506ef8669882021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3[N-Morpholino]propane sulfonic acid 20V, Negative-QTOFsplash10-0a4i-0090000000-63b319a2d713d7ef9c242021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3[N-Morpholino]propane sulfonic acid 40V, Negative-QTOFsplash10-001i-9000000000-9cd2a6be34c96f0ae4362021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB03434
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound70807
PDB IDNot Available
ChEBI ID39076
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]