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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:21:30 UTC

Update Date

2021-09-26 23:09:15 UTC

HMDB ID

HMDB0254881

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-Hydroxy-3-morpholinopropanesulfonic Acid

Description

2-Hydroxy-3-morpholinopropanesulfonic Acid, also known as 3-morpholino-2-hydroxypropanesulfonic acid or 3-morpholino-2Hopsa, 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. Based on a literature review a significant number of articles have been published on 2-Hydroxy-3-morpholinopropanesulfonic Acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-hydroxy-3-morpholinopropanesulfonic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Hydroxy-3-morpholinopropanesulfonic 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

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

HMDB0254881
     RDKit          3D
2-Hydroxy-3-morpholinopropanesulfonic Acid
 29 29  0  0  0  0  0  0  0  0999 V2000
    4.9855   -0.3521   -0.6609 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6143   -0.5302   -0.0346 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.8379   -0.9813    1.3805 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8848   -1.7960   -0.8420 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6724    0.9408   -0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2896    0.8488    0.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6734    2.1090    0.2973 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4177   -0.1793   -0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9303   -0.2244    0.3548 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6577   -1.3109   -0.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1009   -1.3469    0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4315   -0.2861    0.9439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1266    0.8725    0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242    1.0347    0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5597   -2.3986   -1.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2308    1.7663    0.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6032    1.2681   -1.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3435    0.6594    1.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1124    2.5891   -0.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8871   -1.1774    0.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4312   -0.0817   -1.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1951   -2.2467    0.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4888   -1.3589   -1.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6781   -1.1229   -0.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4510   -2.3241    0.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6080    1.7360    0.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5140    0.7041   -0.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4058    1.6223    1.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3315    1.5661   -0.6677 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
  6  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  1  0
 14  9  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
 10 22  1  0
 10 23  1  0
 11 24  1  0
 11 25  1  0
 13 26  1  0
 13 27  1  0
 14 28  1  0
 14 29  1  0
M  END

  Mrv1652309112116212D          

 14 14  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   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 N   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    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 S   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
   -0.3020    4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  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  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254881

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(CN1CCOCC1)CS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H15NO5S/c9-7(6-14(10,11)12)5-8-1-3-13-4-2-8/h7,9H,1-6H2,(H,10,11,12)

> <INCHI_KEY>
NUFBIAUZAMHTSP-UHFFFAOYSA-N

> <FORMULA>
C7H15NO5S

> <MOLECULAR_WEIGHT>
225.26

> <EXACT_MASS>
225.067093761

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
20.9579968855008

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.99

> <JCHEM_LOGP>
-3.116326967372092

> <ALOGPS_LOGS>
-0.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.228881217206617

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.07949664081874

> <JCHEM_PKA_STRONGEST_BASIC>
6.484684538901626

> <JCHEM_POLAR_SURFACE_AREA>
87.07000000000001

> <JCHEM_REFRACTIVITY>
49.7114

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.80e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-3-(morpholin-4-yl)propane-1-sulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254881
     RDKit          3D
2-Hydroxy-3-morpholinopropanesulfonic Acid
 29 29  0  0  0  0  0  0  0  0999 V2000
    4.9855   -0.3521   -0.6609 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6143   -0.5302   -0.0346 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.8379   -0.9813    1.3805 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8848   -1.7960   -0.8420 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6724    0.9408   -0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2896    0.8488    0.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6734    2.1090    0.2973 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4177   -0.1793   -0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9303   -0.2244    0.3548 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6577   -1.3109   -0.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1009   -1.3469    0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4315   -0.2861    0.9439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1266    0.8725    0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242    1.0347    0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5597   -2.3986   -1.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2308    1.7663    0.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6032    1.2681   -1.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3435    0.6594    1.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1124    2.5891   -0.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8871   -1.1774    0.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4312   -0.0817   -1.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1951   -2.2467    0.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4888   -1.3589   -1.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6781   -1.1229   -0.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4510   -2.3241    0.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6080    1.7360    0.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5140    0.7041   -0.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4058    1.6223    1.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3315    1.5661   -0.6677 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
  6  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  1  0
 14  9  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
 10 22  1  0
 10 23  1  0
 11 24  1  0
 11 25  1  0
 13 26  1  0
 13 27  1  0
 14 28  1  0
 14 29  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+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   1.540   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       1.334   2.310   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.000   6.160   0.000  0.00  0.00           C+0
HETATM   10  S   UNK     0      -1.334   6.930   0.000  0.00  0.00           S+0
HETATM   11  O   UNK     0      -2.667   7.700   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -0.564   8.264   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -2.104   5.596   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10                                                            
CONECT   14    8                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0254881
HETATM    1  O1  UNL     1       4.986  -0.352  -0.661  1.00  0.00           O  
HETATM    2  S1  UNL     1       3.614  -0.530  -0.035  1.00  0.00           S  
HETATM    3  O2  UNL     1       3.838  -0.981   1.381  1.00  0.00           O  
HETATM    4  O3  UNL     1       2.885  -1.796  -0.842  1.00  0.00           O  
HETATM    5  C1  UNL     1       2.672   0.941  -0.134  1.00  0.00           C  
HETATM    6  C2  UNL     1       1.290   0.849   0.460  1.00  0.00           C  
HETATM    7  O4  UNL     1       0.673   2.109   0.297  1.00  0.00           O  
HETATM    8  C3  UNL     1       0.418  -0.179  -0.199  1.00  0.00           C  
HETATM    9  N1  UNL     1      -0.930  -0.224   0.355  1.00  0.00           N  
HETATM   10  C4  UNL     1      -1.658  -1.311  -0.253  1.00  0.00           C  
HETATM   11  C5  UNL     1      -3.101  -1.347   0.067  1.00  0.00           C  
HETATM   12  O5  UNL     1      -3.431  -0.286   0.944  1.00  0.00           O  
HETATM   13  C6  UNL     1      -3.127   0.872   0.214  1.00  0.00           C  
HETATM   14  C7  UNL     1      -1.624   1.035   0.250  1.00  0.00           C  
HETATM   15  H1  UNL     1       3.560  -2.399  -1.232  1.00  0.00           H  
HETATM   16  H2  UNL     1       3.231   1.766   0.367  1.00  0.00           H  
HETATM   17  H3  UNL     1       2.603   1.268  -1.201  1.00  0.00           H  
HETATM   18  H4  UNL     1       1.343   0.659   1.561  1.00  0.00           H  
HETATM   19  H5  UNL     1       1.112   2.589  -0.455  1.00  0.00           H  
HETATM   20  H6  UNL     1       0.887  -1.177   0.049  1.00  0.00           H  
HETATM   21  H7  UNL     1       0.431  -0.082  -1.286  1.00  0.00           H  
HETATM   22  H8  UNL     1      -1.195  -2.247   0.180  1.00  0.00           H  
HETATM   23  H9  UNL     1      -1.489  -1.359  -1.344  1.00  0.00           H  
HETATM   24  H10 UNL     1      -3.678  -1.123  -0.871  1.00  0.00           H  
HETATM   25  H11 UNL     1      -3.451  -2.324   0.482  1.00  0.00           H  
HETATM   26  H12 UNL     1      -3.608   1.736   0.697  1.00  0.00           H  
HETATM   27  H13 UNL     1      -3.514   0.704  -0.836  1.00  0.00           H  
HETATM   28  H14 UNL     1      -1.406   1.622   1.158  1.00  0.00           H  
HETATM   29  H15 UNL     1      -1.332   1.566  -0.668  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3    4    5
CONECT    4   15
CONECT    5    6   16   17
CONECT    6    7    8   18
CONECT    7   19
CONECT    8    9   20   21
CONECT    9   10   14
CONECT   10   11   22   23
CONECT   11   12   24   25
CONECT   12   13
CONECT   13   14   26   27
CONECT   14   28   29
END

HMDB0254881
     RDKit          3D
2-Hydroxy-3-morpholinopropanesulfonic Acid
 29 29  0  0  0  0  0  0  0  0999 V2000
    4.9855   -0.3521   -0.6609 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6143   -0.5302   -0.0346 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.8379   -0.9813    1.3805 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8848   -1.7960   -0.8420 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6724    0.9408   -0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2896    0.8488    0.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6734    2.1090    0.2973 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4177   -0.1793   -0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9303   -0.2244    0.3548 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6577   -1.3109   -0.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1009   -1.3469    0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4315   -0.2861    0.9439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1266    0.8725    0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242    1.0347    0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5597   -2.3986   -1.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2308    1.7663    0.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6032    1.2681   -1.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3435    0.6594    1.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1124    2.5891   -0.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8871   -1.1774    0.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4312   -0.0817   -1.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1951   -2.2467    0.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4888   -1.3589   -1.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6781   -1.1229   -0.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4510   -2.3241    0.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6080    1.7360    0.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5140    0.7041   -0.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4058    1.6223    1.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3315    1.5661   -0.6677 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
  6  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  1  0
 14  9  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
 10 22  1  0
 10 23  1  0
 11 24  1  0
 11 25  1  0
 13 26  1  0
 13 27  1  0
 14 28  1  0
 14 29  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-Hydroxy-3-morpholinopropanesulfonate	Generator
2-Hydroxy-3-morpholinopropanesulphonate	Generator
2-Hydroxy-3-morpholinopropanesulphonic acid	Generator
3-Morpholino-2-hydroxypropanesulfonic acid	HMDB
3-Morpholino-2Hopsa	HMDB

Chemical Formula

C₇H₁₅NO₅S

Average Molecular Weight

225.26

Monoisotopic Molecular Weight

225.067093761

IUPAC Name

2-hydroxy-3-(morpholin-4-yl)propane-1-sulfonic acid

Traditional Name

2-hydroxy-3-(morpholin-4-yl)propane-1-sulfonic acid

CAS Registry Number

Not Available

SMILES

OC(CN1CCOCC1)CS(O)(=O)=O

InChI Identifier

InChI=1S/C7H15NO5S/c9-7(6-14(10,11)12)5-8-1-3-13-4-2-8/h7,9H,1-6H2,(H,10,11,12)

InChI Key

NUFBIAUZAMHTSP-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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxazinanes

Sub Class

Morpholines

Direct Parent

Morpholines

Alternative Parents

Substituents

Morpholine
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Alkanesulfonic acid
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
1,2-aminoalcohol
Azacycle
Dialkyl ether
Oxacycle
Ether
Organic oxygen compound
Alcohol
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

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	ALOGPS
logP	-3.1	ChemAxon
logS	-0.36	ALOGPS
pKa (Strongest Acidic)	-1.1	ChemAxon
pKa (Strongest Basic)	6.48	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	87.07 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	49.71 m³·mol⁻¹	ChemAxon
Polarizability	20.96 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]+	142.657	30932474
DeepCCS	[M-H]-	138.83	30932474
DeepCCS	[M-2H]-	176.397	30932474
DeepCCS	[M+Na]+	152.062	30932474
AllCCS	[M+H]+	147.8	32859911
AllCCS	[M+H-H2O]+	144.1	32859911
AllCCS	[M+NH4]+	151.2	32859911
AllCCS	[M+Na]+	152.2	32859911
AllCCS	[M-H]-	145.2	32859911
AllCCS	[M+Na-2H]-	146.2	32859911
AllCCS	[M+HCOO]-	147.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Hydroxy-3-morpholinopropanesulfonic Acid	OC(CN1CCOCC1)CS(O)(=O)=O	2991.5	Standard polar	33892256
2-Hydroxy-3-morpholinopropanesulfonic Acid	OC(CN1CCOCC1)CS(O)(=O)=O	1483.7	Standard non polar	33892256
2-Hydroxy-3-morpholinopropanesulfonic Acid	OC(CN1CCOCC1)CS(O)(=O)=O	1887.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Hydroxy-3-morpholinopropanesulfonic Acid,2TMS,isomer #1	C[Si](C)(C)OC(CN1CCOCC1)CS(=O)(=O)O[Si](C)(C)C	1967.6	Semi standard non polar	33892256
2-Hydroxy-3-morpholinopropanesulfonic Acid,2TMS,isomer #1	C[Si](C)(C)OC(CN1CCOCC1)CS(=O)(=O)O[Si](C)(C)C	2013.6	Standard non polar	33892256
2-Hydroxy-3-morpholinopropanesulfonic Acid,2TMS,isomer #1	C[Si](C)(C)OC(CN1CCOCC1)CS(=O)(=O)O[Si](C)(C)C	2765.2	Standard polar	33892256
2-Hydroxy-3-morpholinopropanesulfonic Acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CN1CCOCC1)CS(=O)(=O)O[Si](C)(C)C(C)(C)C	2417.8	Semi standard non polar	33892256
2-Hydroxy-3-morpholinopropanesulfonic Acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CN1CCOCC1)CS(=O)(=O)O[Si](C)(C)C(C)(C)C	2568.8	Standard non polar	33892256
2-Hydroxy-3-morpholinopropanesulfonic Acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CN1CCOCC1)CS(=O)(=O)O[Si](C)(C)C(C)(C)C	2869.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hydroxy-3-morpholinopropanesulfonic Acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udl-9510000000-e78cf471023ad215410c	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hydroxy-3-morpholinopropanesulfonic Acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hydroxy-3-morpholinopropanesulfonic Acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hydroxy-3-morpholinopropanesulfonic Acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hydroxy-3-morpholinopropanesulfonic Acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hydroxy-3-morpholinopropanesulfonic Acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-3-morpholinopropanesulfonic Acid 10V, Positive-QTOF	splash10-004i-0390000000-2d6ec2e0e82f83c30244	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-3-morpholinopropanesulfonic Acid 20V, Positive-QTOF	splash10-0udi-2900000000-47d27d8939b4ca5d92a9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-3-morpholinopropanesulfonic Acid 40V, Positive-QTOF	splash10-0khi-9400000000-6e82087b9dade68ecf7c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-3-morpholinopropanesulfonic Acid 10V, Negative-QTOF	splash10-00di-0090000000-753f9c160ec87858e1d9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-3-morpholinopropanesulfonic Acid 20V, Negative-QTOF	splash10-00ej-9510000000-61ede32ad94a0944c846	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-3-morpholinopropanesulfonic Acid 40V, Negative-QTOF	splash10-001i-9200000000-3709c8af2356a709452c	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

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

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

98300

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

109333

PDB ID

Not Available

ChEBI ID

Not Available

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 2-Hydroxy-3-morpholinopropanesulfonic Acid (HMDB0254881)

MOL for HMDB0254881 (2-Hydroxy-3-morpholinopropanesulfonic Acid)

3D MOL for HMDB0254881 (2-Hydroxy-3-morpholinopropanesulfonic Acid)

3D SDF for HMDB0254881 (2-Hydroxy-3-morpholinopropanesulfonic Acid)

3D-SDF for HMDB0254881 (2-Hydroxy-3-morpholinopropanesulfonic Acid)

PDB for HMDB0254881 (2-Hydroxy-3-morpholinopropanesulfonic Acid)

3D PDB for HMDB0254881 (2-Hydroxy-3-morpholinopropanesulfonic Acid)

SMILES for HMDB0254881 (2-Hydroxy-3-morpholinopropanesulfonic Acid)

INCHI for HMDB0254881 (2-Hydroxy-3-morpholinopropanesulfonic Acid)

Structure for HMDB0254881 (2-Hydroxy-3-morpholinopropanesulfonic Acid)

3D Structure for HMDB0254881 (2-Hydroxy-3-morpholinopropanesulfonic Acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra