Np mrd loader

Showing NP-Card for 3-(N-Morpholino)propanesulfonic acid (NP0002315)

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Record Information
Version2.0
Created at2020-11-13 22:39:47 UTC
Updated at2021-08-12 19:50:50 UTC
NP-MRD IDNP0002315
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-(N-Morpholino)propanesulfonic acid
Provided ByBMRBBMRB logo
Description3[N-Morpholino]propane sulfonic acid, also known as 3-(N-morpholino)propanesulphonate or MOPS, 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. 3[N-Morpholino]propane sulfonic acid exists in all living organisms, ranging from bacteria to humans. 3-(N-Morpholino)propanesulfonic acid was first documented in 2021 (PMID: 33922514). Based on a literature review very few articles have been published on 3[N-Morpholino]propane sulfonic acid.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for NP0002315 (3-(N-Morpholino)propanesulfonic acid)


     RDKit          2D

 28 28  0  0  0  0  0  0  0  0999 V2000
   -4.5166   -1.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5682   -0.2037    0.0000 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.6198    1.2954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0673   -0.2554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0691   -0.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5700   -0.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0709   -0.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4282    0.0028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2225   -1.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7216   -1.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4265    0.1060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6322    1.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1331    1.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8616    1.0171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0175   -1.6512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1207    1.3470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6216    1.3986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5184   -1.5996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3049    1.4328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2024   -1.5431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9102   -1.9963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5337   -2.7371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5121   -2.7034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1480   -1.6823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0232    1.9397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3210    2.8458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    2.8121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7739    1.9615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  1
  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  1
  5 16  1  0
  6 17  1  6
  6 18  1  0
  7 19  1  6
  7 20  1  0
  9 21  1  6
  9 22  1  0
 10 23  1  1
 10 24  1  0
 12 25  1  1
 12 26  1  0
 13 27  1  1
 13 28  1  0
M  END
Download

3D MOL for NP0002315 (3-(N-Morpholino)propanesulfonic acid)

NP0002315
     RDKit          3D

 28 28  0  0  0  0  0  0  0  0999 V2000
    4.1726    0.0948   -0.3975 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9153    0.6717   -1.0019 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.3739    1.7751   -1.9379 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1766   -0.4859   -1.9413 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8864    1.3411    0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4198    0.2923    1.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6309   -0.8124    0.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5133   -0.2613   -0.0725 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4751    0.2456    0.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5439    0.9789    0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1967    0.1071   -0.7920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6537   -1.1497   -0.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1398   -1.0190   -1.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6988   -1.3309   -1.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0180    1.8488   -0.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4534    2.1585    0.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3186   -0.1933    1.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8943    0.7987    2.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2718   -1.4368   -0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2579   -1.4632    1.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9264   -0.5689    1.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0801    0.9798    1.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0157    1.7315   -0.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2441    1.5197    0.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8905   -1.8236   -0.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0435   -1.6152   -1.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6854   -1.9833   -1.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0803   -0.4001   -2.0408 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 NP0002315 (3-(N-Morpholino)propanesulfonic acid)


     RDKit          2D

 28 28  0  0  0  0  0  0  0  0999 V2000
   -4.5166   -1.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5682   -0.2037    0.0000 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.6198    1.2954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0673   -0.2554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0691   -0.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5700   -0.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0709   -0.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4282    0.0028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2225   -1.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7216   -1.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4265    0.1060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6322    1.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1331    1.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8616    1.0171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0175   -1.6512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1207    1.3470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6216    1.3986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5184   -1.5996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3049    1.4328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2024   -1.5431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9102   -1.9963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5337   -2.7371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5121   -2.7034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1480   -1.6823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0232    1.9397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3210    2.8458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    2.8121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7739    1.9615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  1
  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  1
  5 16  1  0
  6 17  1  6
  6 18  1  0
  7 19  1  6
  7 20  1  0
  9 21  1  6
  9 22  1  0
 10 23  1  1
 10 24  1  0
 12 25  1  1
 12 26  1  0
 13 27  1  1
 13 28  1  0
M  END
> <DATABASE_ID>
NP0002315

> <DATABASE_NAME>
NP-MRD

> <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 NP0002315 (3-(N-Morpholino)propanesulfonic acid)

NP0002315
     RDKit          3D

 28 28  0  0  0  0  0  0  0  0999 V2000
    4.1726    0.0948   -0.3975 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9153    0.6717   -1.0019 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.3739    1.7751   -1.9379 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1766   -0.4859   -1.9413 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8864    1.3411    0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4198    0.2923    1.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6309   -0.8124    0.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5133   -0.2613   -0.0725 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4751    0.2456    0.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5439    0.9789    0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1967    0.1071   -0.7920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6537   -1.1497   -0.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1398   -1.0190   -1.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6988   -1.3309   -1.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0180    1.8488   -0.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4534    2.1585    0.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3186   -0.1933    1.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8943    0.7987    2.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2718   -1.4368   -0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2579   -1.4632    1.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9264   -0.5689    1.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0801    0.9798    1.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0157    1.7315   -0.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2441    1.5197    0.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8905   -1.8236   -0.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0435   -1.6152   -1.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6854   -1.9833   -1.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0803   -0.4001   -2.0408 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 NP0002315 (3-(N-Morpholino)propanesulfonic 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
Download

3D PDB for NP0002315 (3-(N-Morpholino)propanesulfonic acid)

COMPND    NP0002315
HETATM    1  O1  UNL     1       4.173   0.095  -0.397  1.00  0.00           O  
HETATM    2  S1  UNL     1       2.915   0.672  -1.002  1.00  0.00           S  
HETATM    3  O2  UNL     1       3.374   1.775  -1.938  1.00  0.00           O  
HETATM    4  O3  UNL     1       2.177  -0.486  -1.941  1.00  0.00           O  
HETATM    5  C1  UNL     1       1.886   1.341   0.245  1.00  0.00           C  
HETATM    6  C2  UNL     1       1.420   0.292   1.197  1.00  0.00           C  
HETATM    7  C3  UNL     1       0.631  -0.812   0.559  1.00  0.00           C  
HETATM    8  N1  UNL     1      -0.513  -0.261  -0.073  1.00  0.00           N  
HETATM    9  C4  UNL     1      -1.475   0.246   0.853  1.00  0.00           C  
HETATM   10  C5  UNL     1      -2.544   0.979   0.065  1.00  0.00           C  
HETATM   11  O4  UNL     1      -3.197   0.107  -0.792  1.00  0.00           O  
HETATM   12  C6  UNL     1      -2.654  -1.150  -0.864  1.00  0.00           C  
HETATM   13  C7  UNL     1      -1.140  -1.019  -1.094  1.00  0.00           C  
HETATM   14  H1  UNL     1       2.699  -1.331  -1.965  1.00  0.00           H  
HETATM   15  H2  UNL     1       1.018   1.849  -0.228  1.00  0.00           H  
HETATM   16  H3  UNL     1       2.453   2.159   0.744  1.00  0.00           H  
HETATM   17  H4  UNL     1       2.319  -0.193   1.672  1.00  0.00           H  
HETATM   18  H5  UNL     1       0.894   0.799   2.035  1.00  0.00           H  
HETATM   19  H6  UNL     1       1.272  -1.437  -0.052  1.00  0.00           H  
HETATM   20  H7  UNL     1       0.258  -1.463   1.415  1.00  0.00           H  
HETATM   21  H8  UNL     1      -1.926  -0.569   1.468  1.00  0.00           H  
HETATM   22  H9  UNL     1      -1.080   0.980   1.586  1.00  0.00           H  
HETATM   23  H10 UNL     1      -2.016   1.731  -0.561  1.00  0.00           H  
HETATM   24  H11 UNL     1      -3.244   1.520   0.735  1.00  0.00           H  
HETATM   25  H12 UNL     1      -2.891  -1.824  -0.041  1.00  0.00           H  
HETATM   26  H13 UNL     1      -3.043  -1.615  -1.805  1.00  0.00           H  
HETATM   27  H14 UNL     1      -0.685  -1.983  -1.333  1.00  0.00           H  
HETATM   28  H15 UNL     1      -1.080  -0.400  -2.041  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 NP0002315 (3-(N-Morpholino)propanesulfonic acid)

OS(=O)(=O)CCCN1CCOCC1
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INCHI for NP0002315 (3-(N-Morpholino)propanesulfonic 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 JSmol
Synonyms
ValueSource
3[N-Morpholino]propane sulfonateGenerator
3[N-Morpholino]propane sulphonateGenerator
3[N-Morpholino]propane sulphonic acidGenerator
3-(N-Morpholino)propanesulfonic acidHMDB
3-(N-Morpholino)propanesulphonateHMDB
3-(N-Morpholino)propanesulphonic acidHMDB
Morpholinopropane sulfonic acidHMDB
Morpholine propanesulphonic acidHMDB
MOPSHMDB
Chemical FormulaC7H15NO4S
Average Mass209.2630 Da
Monoisotopic Mass209.07218 Da
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
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
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 ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted 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
HMDB IDHMDB0254880
DrugBank IDDB03434
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID63972
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound70807
PDB IDNot Available
ChEBI ID39076
Good Scents IDNot Available
References
General References
  1. Liu Y, Zhang D, Ding J, Hayat K, Yang X, Zhan X, Zhang D, Lu Y, Zhou P: A Facile Aptasensor for Instantaneous Determination of Cadmium Ions Based on Fluorescence Amplification Effect of MOPS on FAM-Labeled Aptamer. Biosensors (Basel). 2021 Apr 23;11(5). pii: bios11050133. doi: 10.3390/bios11050133. [PubMed:33922514 ]