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

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 02:05:29 UTC

Update Date

2024-04-30 19:54:29 UTC

Metabolite ID

MMDBc0032173

Metabolite Identification

Common Name

3-(N-morpholino)propanesulfonate

Description

FMNH2-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

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

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

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

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

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

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

Synonyms

Value	Source
3-(N-Morpholino)propanesulfonic acid	Generator
3-(N-Morpholino)propanesulphonate	Generator
3-(N-Morpholino)propanesulphonic acid	Generator
Morpholinopropane sulfonic acid	MeSH
Morpholine propanesulphonic acid	MeSH
MOPS	MeSH

Molecular Formula

C₇H₁₅NO₄S

Average Mass

209.263

Monoisotopic Mass

209.072178663

IUPAC Name

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

Traditional Name

morpholinopropanesulfonic acid

CAS Registry Number

Not 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 Key

DVLFYONBTKHTER-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 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 Framework

Aliphatic heteromonocyclic compounds

External Descriptors

organosulfonic acid (CHEBI:44115 )
morpholines (CHEBI:44115 )
MOPS (CHEBI:44115 )
an aliphatic sulfonate (CPD0-1958 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	37.2 g/L	ALOGPS
logP	-1.6	ALOGPS
logP	-2.4	ChemAxon
logS	-0.75	ALOGPS
pKa (Strongest Acidic)	-0.96	ChemAxon
pKa (Strongest Basic)	6.88	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	66.84 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	48.61 m³·mol⁻¹	ChemAxon
Polarizability	20.78 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ufr-6900000000-c484eb594253f68a620d	2021-09-23	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0490000000-37a5620f1c25071c211b	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-1910000000-275c47935f864ed93e36	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9300000000-0f39a60195b60ac5d7f0	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-4190000000-b1d5878204557d8d3dce	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-9230000000-a1830d5422243af5b6e9	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9000000000-4eae7b5e628f012a4196	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0090000000-33b395d50506ef866988	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0090000000-63b319a2d713d7ef9c24	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9000000000-9cd2a6be34c96f0ae436	2021-10-12	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-10-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-10-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-10-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-10-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-10-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-10-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-10-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-10-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-10-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-10-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-10-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-10-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-10-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-10-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-10-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-10-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-10-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-10-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-10-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-10-25	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	1	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

DB03434

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

70807

PDB ID

Not Available

ChEBI ID

39076

Food Biomarker Ontology

Not Available

References

Synthesis Reference

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 3-(N-morpholino)propanesulfonate (MMDBc0032173)

MOL for #<Metabolite:0x00007f467648ec48>

3D MOL for #<Metabolite:0x00007f467648ec48>

3D SDF for #<Metabolite:0x00007f467648ec48>

3D-SDF for #<Metabolite:0x00007f467648ec48>

PDB for #<Metabolite:0x00007f467648ec48>

3D PDB for #<Metabolite:0x00007f467648ec48>

SMILES for #<Metabolite:0x00007f467648ec48>

INCHI for #<Metabolite:0x00007f467648ec48>

Structure for #<Metabolite:0x00007f467648ec48>

3D Structure for #<Metabolite:0x00007f467648ec48>