Showing metabocard for 3-(N-morpholino)propanesulfonate (MMDBc0032173)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 02:05:29 UTC
Update Date2022-08-31 18:31:17 UTC
Metabolite IDMMDBc0032173
Metabolite Identification
Common Name3-(N-morpholino)propanesulfonate
DescriptionFMNH2-dependent alkanesulfonate monooxygenase (gene name: ssuD) is an enzyme which catalyses the reaction 3-(N-morpholino)propanesulfonate + FMNH2 + oxygen ‚Üí 3-(N-morpholino)propanal + sulfite + FMN + H2O + 2 H+ (BioCyc compound: CPD0-1958).
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x0000560be2189e28>


  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
Download

3D MOL for #<Metabolite:0x0000560be2189e28>

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
Download

3D SDF for #<Metabolite:0x0000560be2189e28>


  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>
MMDBc0032173

> <DATABASE_NAME>
MIME

> <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 #<Metabolite:0x0000560be2189e28>

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
Download

PDB for #<Metabolite:0x0000560be2189e28>

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 #<Metabolite:0x0000560be2189e28>

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 #<Metabolite:0x0000560be2189e28>

OS(=O)(=O)CCCN1CCOCC1
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INCHI for #<Metabolite:0x0000560be2189e28>

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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Synonyms
ValueSource
3-(N-Morpholino)propanesulfonic acidGenerator
3-(N-Morpholino)propanesulphonateGenerator
3-(N-Morpholino)propanesulphonic acidGenerator
Morpholinopropane sulfonic acidMeSH
Morpholine propanesulphonic acidMeSH
MOPSMeSH
Molecular FormulaC7H15NO4S
Average Mass209.263
Monoisotopic Mass209.072178663
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