Hmdb loader
Survey

Showing metabocard for N-(2-Hydroxyethyl)-morpholine N-oxide (HMDB0061157)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-07-22 19:51:31 UTC
Update Date2023-02-21 17:30:21 UTC
HMDB IDHMDB0061157
Secondary Accession Numbers
  • HMDB61157
Metabolite Identification
Common NameN-(2-Hydroxyethyl)-morpholine N-oxide
DescriptionN-(2-Hydroxyethyl)-morpholine N-oxide 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. Other cells are able to recover purines via a separate, scavenger, pathway and are, thus, able to escape the effect. N-(2-Hydroxyethyl)-morpholine N-oxide is a metabolite of mycophenolate mofetil. N-(2-Hydroxyethyl)-morpholine N-oxide is an extremely weak basic (essentially neutral) compound (based on its pKa). Within humans, N-(2-hydroxyethyl)-morpholine N-oxide participates in a number of enzymatic reactions. In particular, N-(2-carboxymethyl)-morpholine, N-(2-hydroxyethyl)-morpholine, and N-(2-hydroxyethyl)-morpholine N-oxide can be biosynthesized from mycophenolate mofetil; which is mediated by the enzyme cocaine esterase. In addition, N-(2-carboxymethyl)-morpholine, N-(2-hydroxyethyl)-morpholine, and N-(2-hydroxyethyl)-morpholine N-oxide can be biosynthesized from mycophenolate mofetil; which is catalyzed by the enzymes liver carboxylesterase 1 and cocaine esterase. In humans, N-(2-hydroxyethyl)-morpholine N-oxide is involved in mycophenolic acid metabolism pathway. It is a reversible inhibitor of inosine monophosphate dehydrogenase (IMPDH) in purine biosynthesis which is necessary for the growth of T cells and B cells. Mycophenolate mofetil (MMF) (brand names CellCept, Myfortic) is an immunosuppressant and prodrug of mycophenolic acid, used extensively in transplant medicine. MMF is a less toxic alternative to azathioprine.
Structure
Data?1677000621
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0061157 (N-(2-Hydroxyethyl)-morpholine N-oxide)


  Mrv0541 07221312512D          

 10 10  0  0  0  0            999 V2000
   -0.9723    0.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6868    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6868   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9723   -0.8839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2579   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2579    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9723   -1.7089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2579   -2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2579   -2.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4566   -3.3589    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
  4  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
M  END
Download

3D MOL for HMDB0061157 (N-(2-Hydroxyethyl)-morpholine N-oxide)

HMDB0061157
     RDKit          3D
N-(2-Hydroxyethyl)-morpholine N-oxide
 23 23  0  0  0  0  0  0  0  0999 V2000
    4.0668    0.0397    0.6684 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1304   -0.1091   -0.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7632    0.0700    0.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7463   -0.0628   -0.6826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4079    0.0942   -0.1258 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1430    1.2725   -0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5992    0.9711   -0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8250   -0.3472   -0.4928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2861   -1.2651    0.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8803   -0.8246    0.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8338   -0.5809    0.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2065   -1.0593   -0.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2779    0.7269   -1.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6613    1.0806    0.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5665   -0.6649    1.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0850    1.5725   -1.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7499    2.0804    0.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7359    0.9301    1.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2925    1.6731   -0.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1328   -2.2301   -0.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9531   -1.3693    1.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9583   -0.3274    1.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2039   -1.6703    0.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  6 16  1  0
  6 17  1  0
  7 18  1  0
  7 19  1  0
  9 20  1  0
  9 21  1  0
 10 22  1  0
 10 23  1  0
M  END
Download

3D SDF for HMDB0061157 (N-(2-Hydroxyethyl)-morpholine N-oxide)


  Mrv0541 07221312512D          

 10 10  0  0  0  0            999 V2000
   -0.9723    0.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6868    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6868   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9723   -0.8839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2579   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2579    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9723   -1.7089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2579   -2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2579   -2.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4566   -3.3589    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
  4  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
M  END
> <DATABASE_ID>
HMDB0061157

> <DATABASE_NAME>
hmdb

> <SMILES>
OCCON1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C6H13NO3/c8-3-6-10-7-1-4-9-5-2-7/h8H,1-6H2

> <INCHI_KEY>
WTPGFRPRHSDKNE-UHFFFAOYSA-N

> <FORMULA>
C6H13NO3

> <MOLECULAR_WEIGHT>
147.1723

> <EXACT_MASS>
147.089543287

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
15.363017467683097

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(morpholin-4-yloxy)ethan-1-ol

> <ALOGPS_LOGP>
-0.66

> <JCHEM_LOGP>
-1.1053679706666673

> <ALOGPS_LOGS>
0.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.05196133872306

> <JCHEM_PKA_STRONGEST_BASIC>
0.27672708299343507

> <JCHEM_POLAR_SURFACE_AREA>
41.93000000000001

> <JCHEM_REFRACTIVITY>
36.3071

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.83e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(morpholin-4-yloxy)ethanol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0061157 (N-(2-Hydroxyethyl)-morpholine N-oxide)

HMDB0061157
     RDKit          3D
N-(2-Hydroxyethyl)-morpholine N-oxide
 23 23  0  0  0  0  0  0  0  0999 V2000
    4.0668    0.0397    0.6684 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1304   -0.1091   -0.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7632    0.0700    0.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7463   -0.0628   -0.6826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4079    0.0942   -0.1258 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1430    1.2725   -0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5992    0.9711   -0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8250   -0.3472   -0.4928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2861   -1.2651    0.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8803   -0.8246    0.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8338   -0.5809    0.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2065   -1.0593   -0.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2779    0.7269   -1.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6613    1.0806    0.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5665   -0.6649    1.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0850    1.5725   -1.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7499    2.0804    0.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7359    0.9301    1.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2925    1.6731   -0.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1328   -2.2301   -0.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9531   -1.3693    1.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9583   -0.3274    1.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2039   -1.6703    0.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  6 16  1  0
  6 17  1  0
  7 18  1  0
  7 19  1  0
  9 20  1  0
  9 21  1  0
 10 22  1  0
 10 23  1  0
M  END
Download

PDB for HMDB0061157 (N-(2-Hydroxyethyl)-morpholine N-oxide)

HEADER    PROTEIN                                 22-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUL-13         0                                  
HETATM    1  O   UNK     0      -1.815   1.430   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -3.149   0.660   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.149  -0.880   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -1.815  -1.650   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -0.481  -0.880   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.481   0.660   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.815  -3.190   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.481  -3.960   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.481  -5.500   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.852  -6.270   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
Download

3D PDB for HMDB0061157 (N-(2-Hydroxyethyl)-morpholine N-oxide)

COMPND    HMDB0061157
HETATM    1  O1  UNL     1       4.067   0.040   0.668  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.130  -0.109  -0.352  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.763   0.070   0.271  1.00  0.00           C  
HETATM    4  O2  UNL     1       0.746  -0.063  -0.683  1.00  0.00           O  
HETATM    5  N1  UNL     1      -0.408   0.094  -0.126  1.00  0.00           N  
HETATM    6  C3  UNL     1      -1.143   1.272  -0.344  1.00  0.00           C  
HETATM    7  C4  UNL     1      -2.599   0.971  -0.047  1.00  0.00           C  
HETATM    8  O3  UNL     1      -2.825  -0.347  -0.493  1.00  0.00           O  
HETATM    9  C5  UNL     1      -2.286  -1.265   0.389  1.00  0.00           C  
HETATM   10  C6  UNL     1      -0.880  -0.825   0.815  1.00  0.00           C  
HETATM   11  H1  UNL     1       4.834  -0.581   0.569  1.00  0.00           H  
HETATM   12  H2  UNL     1       3.207  -1.059  -0.890  1.00  0.00           H  
HETATM   13  H3  UNL     1       3.278   0.727  -1.083  1.00  0.00           H  
HETATM   14  H4  UNL     1       1.661   1.081   0.712  1.00  0.00           H  
HETATM   15  H5  UNL     1       1.567  -0.665   1.061  1.00  0.00           H  
HETATM   16  H6  UNL     1      -1.085   1.572  -1.430  1.00  0.00           H  
HETATM   17  H7  UNL     1      -0.750   2.080   0.309  1.00  0.00           H  
HETATM   18  H8  UNL     1      -2.736   0.930   1.058  1.00  0.00           H  
HETATM   19  H9  UNL     1      -3.292   1.673  -0.537  1.00  0.00           H  
HETATM   20  H10 UNL     1      -2.133  -2.230  -0.145  1.00  0.00           H  
HETATM   21  H11 UNL     1      -2.953  -1.369   1.269  1.00  0.00           H  
HETATM   22  H12 UNL     1      -0.958  -0.327   1.822  1.00  0.00           H  
HETATM   23  H13 UNL     1      -0.204  -1.670   0.918  1.00  0.00           H  
CONECT    1    2   11
CONECT    2    3   12   13
CONECT    3    4   14   15
CONECT    4    5
CONECT    5    6   10
CONECT    6    7   16   17
CONECT    7    8   18   19
CONECT    8    9
CONECT    9   10   20   21
CONECT   10   22   23
END
Download

SMILES for HMDB0061157 (N-(2-Hydroxyethyl)-morpholine N-oxide)

OCCON1CCOCC1
Download

INCHI for HMDB0061157 (N-(2-Hydroxyethyl)-morpholine N-oxide)

InChI=1S/C6H13NO3/c8-3-6-10-7-1-4-9-5-2-7/h8H,1-6H2
Download
View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC6H13NO3
Average Molecular Weight147.1723
Monoisotopic Molecular Weight147.089543287
IUPAC Name2-(morpholin-4-yloxy)ethan-1-ol
Traditional Name2-(morpholin-4-yloxy)ethanol
CAS Registry NumberNot Available
SMILES
OCCON1CCOCC1
InChI Identifier
InChI=1S/C6H13NO3/c8-3-6-10-7-1-4-9-5-2-7/h8H,1-6H2
InChI KeyWTPGFRPRHSDKNE-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
  • Oxacycle
  • Azacycle
  • N-organohydroxylamine
  • Ether
  • Dialkyl ether
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
Process
Naturally occurring process
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
Water Solubility883 g/LALOGPS
logP-0.66ALOGPS
logP-1.1ChemAxon
logS0.78ALOGPS
pKa (Strongest Acidic)15.05ChemAxon
pKa (Strongest Basic)0.28ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area41.93 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity36.31 m³·mol⁻¹ChemAxon
Polarizability15.36 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
DarkChem[M+H]+130.27231661259
DarkChem[M-H]-124.77231661259
DeepCCS[M+H]+131.71430932474
DeepCCS[M-H]-129.00330932474
DeepCCS[M-2H]-165.4730932474
DeepCCS[M+Na]+140.42230932474
AllCCS[M+H]+132.132859911
AllCCS[M+H-H2O]+127.732859911
AllCCS[M+NH4]+136.232859911
AllCCS[M+Na]+137.432859911
AllCCS[M-H]-132.032859911
AllCCS[M+Na-2H]-133.932859911
AllCCS[M+HCOO]-136.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
N-(2-Hydroxyethyl)-morpholine N-oxideOCCON1CCOCC11726.3Standard polar33892256
N-(2-Hydroxyethyl)-morpholine N-oxideOCCON1CCOCC11184.8Standard non polar33892256
N-(2-Hydroxyethyl)-morpholine N-oxideOCCON1CCOCC11201.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
N-(2-Hydroxyethyl)-morpholine N-oxide,1TMS,isomer #1C[Si](C)(C)OCCON1CCOCC11348.9Semi standard non polar33892256
N-(2-Hydroxyethyl)-morpholine N-oxide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCCON1CCOCC11592.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - N-(2-Hydroxyethyl)-morpholine N-oxide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0v0d-9400000000-9aa2d0c0587c2d2a85892017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-(2-Hydroxyethyl)-morpholine N-oxide GC-MS (1 TMS) - 70eV, Positivesplash10-00y0-9400000000-1232d9adaa8d939b87652017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-(2-Hydroxyethyl)-morpholine N-oxide 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 - N-(2-Hydroxyethyl)-morpholine N-oxide 10V, Negative-QTOFsplash10-0002-0900000000-b5d658e0c27937ce102e2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-(2-Hydroxyethyl)-morpholine N-oxide 20V, Negative-QTOFsplash10-001r-9300000000-fd8a8858f4828a6422712017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-(2-Hydroxyethyl)-morpholine N-oxide 40V, Negative-QTOFsplash10-0lxx-9000000000-4fafb29a2fafb19e6fdd2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-(2-Hydroxyethyl)-morpholine N-oxide 10V, Negative-QTOFsplash10-0536-9100000000-df6e89da756ee70edf1c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-(2-Hydroxyethyl)-morpholine N-oxide 20V, Negative-QTOFsplash10-0kal-9200000000-7480bc90daff07d93f122021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-(2-Hydroxyethyl)-morpholine N-oxide 40V, Negative-QTOFsplash10-0006-9000000000-1ec5c673573a565076bc2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-(2-Hydroxyethyl)-morpholine N-oxide 10V, Positive-QTOFsplash10-0002-4900000000-32c50caccc3690ac873f2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-(2-Hydroxyethyl)-morpholine N-oxide 20V, Positive-QTOFsplash10-0002-9400000000-b41c87503429dc9b34392017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-(2-Hydroxyethyl)-morpholine N-oxide 40V, Positive-QTOFsplash10-0002-9000000000-b31b60e8e610b7c072bf2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-(2-Hydroxyethyl)-morpholine N-oxide 10V, Positive-QTOFsplash10-0f6t-2900000000-2602f24afbf6ed64633c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-(2-Hydroxyethyl)-morpholine N-oxide 20V, Positive-QTOFsplash10-0f81-7900000000-11ff07b71daeb1e47e062021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-(2-Hydroxyethyl)-morpholine N-oxide 40V, Positive-QTOFsplash10-06r2-9100000000-0528e0a8fbedcbceaefd2021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen Locations
  • Blood
  • Urine
Tissue Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
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 Compound130392110
PDB IDNot Available
ChEBI IDNot Available
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 ReferencesNot Available