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Showing metabocard for Morpholine (HMDB0031581)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:44:10 UTC
Update Date2023-02-21 17:20:54 UTC
HMDB IDHMDB0031581
Secondary Accession Numbers
  • HMDB31581
Metabolite Identification
Common NameMorpholine
DescriptionMorpholine is a permitted (FDA) in edible coatings for fruit and vegetables. Morpholine is a food contaminant arising from its use as a boiler water additive Morpholine is a common additive, in ppm concentrations, for pH adjustment in both fossil fuel and nuclear power plant steam systems. Morpholine is used because its volatility is about the same as water, so once it is added to the water, its concentration becomes distributed rather evenly in both the water and steam phases. Its pH adjusting qualities then become distributed throughout the steam plant to provide corrosion protection. Morpholine is often used in conjunction with low concentrations of hydrazine or ammonia to provide a comprehensive all-volatile treatment chemistry for corrosion protection for the steam systems of such plants. Morpholine decomposes reasonably slowly in the absence of oxygen even at the high temperatures and pressures in these steam systems. Morpholine is an organic chemical compound having the chemical formula O(CH2CH2)2NH. This heterocycle, pictured at right, features both amine and ether functional groups. Because of the amine, morpholine is a base; its conjugate acid is called morpholinium. For example, when morpholine is neutralized by hydrochloric acid, one obtains the salt morpholinium chloride. Morpholine is widely used in organic synthesis. For example, it is a building block in the preparation of the antibiotic linezolid and the anticancer agent gefitinib (Iressa)
Structure
Data?1677000054
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031581 (Morpholine)


  Mrv0541 02241220022D          

  6  6  0  0  0  0            999 V2000
    0.0409   -0.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7022   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7022    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409    0.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7022    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7022   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  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
M  END
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3D MOL for HMDB0031581 (Morpholine)

HMDB0031581
     RDKit          3D
Morpholine
 15 15  0  0  0  0  0  0  0  0999 V2000
   -0.9078   -0.9241   -0.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3908    0.3916    0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5150    1.4158   -0.1756 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7610    1.1918    0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3489   -0.1200   -0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4622   -1.2007   -0.2242 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4897   -1.7208    0.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1625   -1.0042   -1.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7146    0.3425    1.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3422    0.6306   -0.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4101    1.9958   -0.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7988    1.3340    1.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9657    0.0090   -1.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1222   -0.3676    0.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6537   -1.9736    0.4510 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  1  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  2 10  1  0
  4 11  1  0
  4 12  1  0
  5 13  1  0
  5 14  1  0
  6 15  1  0
M  END
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3D SDF for HMDB0031581 (Morpholine)


  Mrv0541 02241220022D          

  6  6  0  0  0  0            999 V2000
    0.0409   -0.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7022   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7022    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409    0.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7022    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7022   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  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
M  END
> <DATABASE_ID>
HMDB0031581

> <DATABASE_NAME>
hmdb

> <SMILES>
C1COCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2

> <INCHI_KEY>
YNAVUWVOSKDBBP-UHFFFAOYSA-N

> <FORMULA>
C4H9NO

> <MOLECULAR_WEIGHT>
87.1204

> <EXACT_MASS>
87.068413915

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
9.465792629528412

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
morpholine

> <ALOGPS_LOGP>
-0.75

> <JCHEM_LOGP>
-0.41137892333333337

> <ALOGPS_LOGS>
0.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.505514632085726

> <JCHEM_POLAR_SURFACE_AREA>
21.259999999999998

> <JCHEM_REFRACTIVITY>
23.7679

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.91e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
morpholine

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0031581 (Morpholine)

HMDB0031581
     RDKit          3D
Morpholine
 15 15  0  0  0  0  0  0  0  0999 V2000
   -0.9078   -0.9241   -0.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3908    0.3916    0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5150    1.4158   -0.1756 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7610    1.1918    0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3489   -0.1200   -0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4622   -1.2007   -0.2242 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4897   -1.7208    0.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1625   -1.0042   -1.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7146    0.3425    1.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3422    0.6306   -0.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4101    1.9958   -0.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7988    1.3340    1.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9657    0.0090   -1.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1222   -0.3676    0.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6537   -1.9736    0.4510 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  1  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  2 10  1  0
  4 11  1  0
  4 12  1  0
  5 13  1  0
  5 14  1  0
  6 15  1  0
M  END
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PDB for HMDB0031581 (Morpholine)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       0.076  -1.541   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.311  -0.770   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.311   0.770   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.076   1.541   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.311   0.770   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -1.311  -0.770   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5                                                       
MASTER        0    0    0    0    0    0    0    0    6    0   12    0
END
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3D PDB for HMDB0031581 (Morpholine)

COMPND    HMDB0031581
HETATM    1  C1  UNL     1      -0.908  -0.924  -0.429  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.391   0.392   0.088  1.00  0.00           C  
HETATM    3  O1  UNL     1      -0.515   1.416  -0.176  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.761   1.192   0.272  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.349  -0.120  -0.119  1.00  0.00           C  
HETATM    6  N1  UNL     1       0.462  -1.201  -0.224  1.00  0.00           N  
HETATM    7  H1  UNL     1      -1.490  -1.721   0.126  1.00  0.00           H  
HETATM    8  H2  UNL     1      -1.162  -1.004  -1.519  1.00  0.00           H  
HETATM    9  H3  UNL     1      -1.715   0.342   1.159  1.00  0.00           H  
HETATM   10  H4  UNL     1      -2.342   0.631  -0.473  1.00  0.00           H  
HETATM   11  H5  UNL     1       1.410   1.996  -0.147  1.00  0.00           H  
HETATM   12  H6  UNL     1       0.799   1.334   1.382  1.00  0.00           H  
HETATM   13  H7  UNL     1       1.966   0.009  -1.057  1.00  0.00           H  
HETATM   14  H8  UNL     1       2.122  -0.368   0.667  1.00  0.00           H  
HETATM   15  H9  UNL     1       0.654  -1.974   0.451  1.00  0.00           H  
CONECT    1    2    6    7    8
CONECT    2    3    9   10
CONECT    3    4
CONECT    4    5   11   12
CONECT    5    6   13   14
CONECT    6   15
END
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SMILES for HMDB0031581 (Morpholine)

C1COCCN1
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INCHI for HMDB0031581 (Morpholine)

InChI=1S/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1,4-OxazinaneChEBI
1-Oxa-4-azacyclohexaneChEBI
Diethylene imidoxideChEBI
Diethylene oximideChEBI
Diethylenimide oxideChEBI
Tetrahydro-1,4-oxazineChEBI
Tetrahydro-p-oxazineChEBI
C4H9NOHMDB
Diethyleneimide oxideHMDB
DrewamineHMDB
Morpholine ON rasta resinHMDB
Morpholine, 4-soya alkyl derivs.HMDB
Morpholine, practHMDB
Morpholine,reagHMDB
tetrahydro-1, 4-IsoxazineHMDB
tetrahydro-1,4-IsoxazineHMDB
tetrahydro-2H-1,4-OxazineHMDB
tetrahydro-4H-1,4-OxazineHMDB
tetrahydro-4H-1-4-OxazineHMDB
tetrahydro-P-IsoxazineHMDB
tetryhydro-2H-1,4-OxazineHMDB
Morpholine hydroiodideMeSH
Morpholine phosphateMeSH
Morpholine phosphate (3:1)MeSH
Morpholine sulfite (1:1)MeSH
Morpholine phosphonate (1:1)MeSH
Morpholine hydrochlorideMeSH
Chemical FormulaC4H9NO
Average Molecular Weight87.1204
Monoisotopic Molecular Weight87.068413915
IUPAC Namemorpholine
Traditional Namemorpholine
CAS Registry Number110-91-8
SMILES
C1COCCN1
InChI Identifier
InChI=1S/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2
InChI KeyYNAVUWVOSKDBBP-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
  • Secondary amine
  • Ether
  • Secondary aliphatic amine
  • Dialkyl ether
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-4.9 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility1000 mg/mLNot Available
LogP-0.86Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility691 g/LALOGPS
logP-0.75ALOGPS
logP-0.41ChemAxon
logS0.9ALOGPS
pKa (Strongest Basic)8.51ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area21.26 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity23.77 m³·mol⁻¹ChemAxon
Polarizability9.47 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+116.16231661259
DarkChem[M-H]-109.06831661259
DeepCCS[M+H]+125.12430932474
DeepCCS[M-H]-122.32630932474
DeepCCS[M-2H]-158.65230932474
DeepCCS[M+Na]+133.26230932474
AllCCS[M+H]+117.632859911
AllCCS[M+H-H2O]+112.432859911
AllCCS[M+NH4]+122.532859911
AllCCS[M+Na]+123.932859911
AllCCS[M-H]-119.732859911
AllCCS[M+Na-2H]-123.732859911
AllCCS[M+HCOO]-128.032859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.1.11 minutes32390414
Predicted by Siyang on May 30, 20227.9861 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20225.87 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid281.7 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid453.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid297.0 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid70.5 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid199.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid56.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid247.1 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid240.6 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)680.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid530.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid34.9 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid634.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid197.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid218.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate677.3 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA423.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water255.2 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
MorpholineC1COCCN11303.3Standard polar33892256
MorpholineC1COCCN1756.1Standard non polar33892256
MorpholineC1COCCN1782.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Morpholine,1TMS,isomer #1C[Si](C)(C)N1CCOCC1958.2Semi standard non polar33892256
Morpholine,1TMS,isomer #1C[Si](C)(C)N1CCOCC11021.3Standard non polar33892256
Morpholine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1CCOCC11192.9Semi standard non polar33892256
Morpholine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1CCOCC11261.8Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Morpholine GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-9000000000-b65c7b581aaa4676519a2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Morpholine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Morpholine LC-ESI-QFT , positive-QTOFsplash10-000i-9000000000-ef7788592c659129990d2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Morpholine 35V, Positive-QTOFsplash10-000i-9000000000-fa3afe36b2df6e4593fb2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Morpholine 10V, Positive-QTOFsplash10-000i-9000000000-58e574ab622956c503952016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Morpholine 20V, Positive-QTOFsplash10-000i-9000000000-e73f2477ce8fb7939c1b2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Morpholine 40V, Positive-QTOFsplash10-0a4m-9000000000-38096611fa99000759d32016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Morpholine 10V, Negative-QTOFsplash10-000i-9000000000-d26d9243d18f362a37a82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Morpholine 20V, Negative-QTOFsplash10-000i-9000000000-4fc73f256c5e047e2f412016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Morpholine 40V, Negative-QTOFsplash10-0006-9000000000-195f05bda7c7e90b6f9f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Morpholine 10V, Negative-QTOFsplash10-000i-9000000000-720381717a40ec4180f32021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Morpholine 20V, Negative-QTOFsplash10-000l-9000000000-a109f0a2ec47901be6f12021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Morpholine 40V, Negative-QTOFsplash10-0006-9000000000-d8d1e2618dc14d43ea122021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Morpholine 10V, Positive-QTOFsplash10-052r-9000000000-77ccc2ec4dc634a6847e2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Morpholine 20V, Positive-QTOFsplash10-0006-9000000000-9c16c25e0ab0509c283c2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Morpholine 40V, Positive-QTOFsplash10-052f-9000000000-0be19b7c3230f2ff71212021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart 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
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB13669
Phenol Explorer Compound IDNot Available
FooDB IDFDB008207
KNApSAcK IDC00014903
Chemspider ID13837537
KEGG Compound IDC14452
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkMorpholine
METLIN IDNot Available
PubChem Compound8083
PDB IDNot Available
ChEBI ID34856
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Kubis A, Witek R, Baran E, Jadach W, Matecka K, Zaba A: [In vivo antimycotic effect of topically applied morpholine (author's transl)]. Pharmazie. 1981 Jun;36(6):429-31. [PubMed:7279992 ]
  2. Hay RJ: Antifungal drugs on the horizon. J Am Acad Dermatol. 1994 Sep;31(3 Pt 2):S82-6. [PubMed:8077515 ]
  3. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .