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Showing metabocard for 2-(Ethylamino)ethanol (HMDB0244944)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:03:51 UTC
Update Date2021-09-26 22:53:04 UTC
HMDB IDHMDB0244944
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-(Ethylamino)ethanol
Description2-(Ethylamino)ethanol belongs to the class of organic compounds known as 1,2-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C2 atom. Based on a literature review very few articles have been published on 2-(Ethylamino)ethanol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-(ethylamino)ethanol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-(Ethylamino)ethanol 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0244944 (2-(Ethylamino)ethanol)


  Mrv1533004151514132D          

  6  5  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    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
M  END
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3D MOL for HMDB0244944 (2-(Ethylamino)ethanol)

HMDB0244944
     RDKit          3D
2-(Ethylamino)ethanol
 17 16  0  0  0  0  0  0  0  0999 V2000
    2.3226    1.1935    0.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4648   -0.0655    0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0756    0.2282    0.5330 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6932   -0.9083   -0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1749   -0.5709    0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3732    0.6050   -0.7368 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7917    1.4280   -0.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6544    2.0395    0.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1658    1.0420    1.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8459   -0.8737    0.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860   -0.4435   -0.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0218    0.1419    1.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4802   -1.7637    0.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4304   -0.9794   -1.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7440   -1.3588   -0.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5788   -0.3997    1.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3538    0.6856   -0.7954 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
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  6 17  1  0
M  END
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3D SDF for HMDB0244944 (2-(Ethylamino)ethanol)


  Mrv1533004151514132D          

  6  5  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    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
M  END
> <DATABASE_ID>
HMDB0244944

> <DATABASE_NAME>
hmdb

> <SMILES>
CCNCCO

> <INCHI_IDENTIFIER>
InChI=1S/C4H11NO/c1-2-5-3-4-6/h5-6H,2-4H2,1H3

> <INCHI_KEY>
MIJDSYMOBYNHOT-UHFFFAOYSA-N

> <FORMULA>
C4H11NO

> <MOLECULAR_WEIGHT>
89.138

> <EXACT_MASS>
89.084063978

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
10.667354521227718

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(ethylamino)ethan-1-ol

> <ALOGPS_LOGP>
-0.49

> <JCHEM_LOGP>
-0.5261725290000006

> <ALOGPS_LOGS>
0.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.602250708503917

> <JCHEM_PKA_STRONGEST_BASIC>
9.88788825418583

> <JCHEM_POLAR_SURFACE_AREA>
32.26

> <JCHEM_REFRACTIVITY>
25.734299999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.63e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethanol, 2-(ethylamino)-

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0244944 (2-(Ethylamino)ethanol)

HMDB0244944
     RDKit          3D
2-(Ethylamino)ethanol
 17 16  0  0  0  0  0  0  0  0999 V2000
    2.3226    1.1935    0.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4648   -0.0655    0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0756    0.2282    0.5330 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6932   -0.9083   -0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1749   -0.5709    0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3732    0.6050   -0.7368 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7917    1.4280   -0.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6544    2.0395    0.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1658    1.0420    1.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8459   -0.8737    0.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860   -0.4435   -0.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0218    0.1419    1.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4802   -1.7637    0.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4304   -0.9794   -1.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7440   -1.3588   -0.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5788   -0.3997    1.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3538    0.6856   -0.7954 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
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  6 17  1  0
M  END
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PDB for HMDB0244944 (2-(Ethylamino)ethanol)

HEADER    PROTEIN                                 15-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-APR-15         0                                  
HETATM    1  C   UNK     0      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       2.310   1.334   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.311   2.104   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for HMDB0244944 (2-(Ethylamino)ethanol)

COMPND    HMDB0244944
HETATM    1  C1  UNL     1       2.323   1.194   0.359  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.465  -0.066   0.213  1.00  0.00           C  
HETATM    3  N1  UNL     1       0.076   0.228   0.533  1.00  0.00           N  
HETATM    4  C3  UNL     1      -0.693  -0.908  -0.011  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.175  -0.571   0.049  1.00  0.00           C  
HETATM    6  O1  UNL     1      -2.373   0.605  -0.737  1.00  0.00           O  
HETATM    7  H1  UNL     1       2.792   1.428  -0.617  1.00  0.00           H  
HETATM    8  H2  UNL     1       1.654   2.039   0.643  1.00  0.00           H  
HETATM    9  H3  UNL     1       3.166   1.042   1.068  1.00  0.00           H  
HETATM   10  H4  UNL     1       1.846  -0.874   0.912  1.00  0.00           H  
HETATM   11  H5  UNL     1       1.486  -0.443  -0.798  1.00  0.00           H  
HETATM   12  H6  UNL     1       0.022   0.142   1.591  1.00  0.00           H  
HETATM   13  H7  UNL     1      -0.480  -1.764   0.609  1.00  0.00           H  
HETATM   14  H8  UNL     1      -0.430  -0.979  -1.072  1.00  0.00           H  
HETATM   15  H9  UNL     1      -2.744  -1.359  -0.494  1.00  0.00           H  
HETATM   16  H10 UNL     1      -2.579  -0.400   1.041  1.00  0.00           H  
HETATM   17  H11 UNL     1      -3.354   0.686  -0.795  1.00  0.00           H  
CONECT    1    2    7    8    9
CONECT    2    3   10   11
CONECT    3    4   12
CONECT    4    5   13   14
CONECT    5    6   15   16
CONECT    6   17
END
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SMILES for HMDB0244944 (2-(Ethylamino)ethanol)

CCNCCO
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INCHI for HMDB0244944 (2-(Ethylamino)ethanol)

InChI=1S/C4H11NO/c1-2-5-3-4-6/h5-6H,2-4H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
N-EthylaminoethanolHMDB
Chemical FormulaC4H11NO
Average Molecular Weight89.138
Monoisotopic Molecular Weight89.084063978
IUPAC Name2-(ethylamino)ethan-1-ol
Traditional Nameethanol, 2-(ethylamino)-
CAS Registry NumberNot Available
SMILES
CCNCCO
InChI Identifier
InChI=1S/C4H11NO/c1-2-5-3-4-6/h5-6H,2-4H2,1H3
InChI KeyMIJDSYMOBYNHOT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1,2-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C2 atom.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct Parent1,2-aminoalcohols
Alternative Parents
Substituents
  • 1,2-aminoalcohol
  • Secondary amine
  • Secondary aliphatic amine
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
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
logP-0.49ALOGPS
logP-0.53ChemAxon
logS0.87ALOGPS
pKa (Strongest Acidic)15.6ChemAxon
pKa (Strongest Basic)9.89ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area32.26 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity25.73 m³·mol⁻¹ChemAxon
Polarizability10.67 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+124.05430932474
DeepCCS[M-H]-122.15830932474
DeepCCS[M-2H]-157.85230932474
DeepCCS[M+Na]+132.32530932474
AllCCS[M+H]+123.732859911
AllCCS[M+H-H2O]+119.432859911
AllCCS[M+NH4]+127.832859911
AllCCS[M+Na]+128.932859911
AllCCS[M-H]-130.032859911
AllCCS[M+Na-2H]-134.832859911
AllCCS[M+HCOO]-140.132859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20228.1843 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20226.44 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid433.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid299.0 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid58.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid193.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid57.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid270.3 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 Acid233.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)754.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid541.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid34.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid602.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid194.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid230.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate695.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA493.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water243.2 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-(Ethylamino)ethanolCCNCCO1511.3Standard polar33892256
2-(Ethylamino)ethanolCCNCCO788.2Standard non polar33892256
2-(Ethylamino)ethanolCCNCCO815.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-(Ethylamino)ethanol,2TMS,isomer #1CCN(CCO[Si](C)(C)C)[Si](C)(C)C1161.9Semi standard non polar33892256
2-(Ethylamino)ethanol,2TMS,isomer #1CCN(CCO[Si](C)(C)C)[Si](C)(C)C1167.3Standard non polar33892256
2-(Ethylamino)ethanol,2TMS,isomer #1CCN(CCO[Si](C)(C)C)[Si](C)(C)C1165.3Standard polar33892256
2-(Ethylamino)ethanol,2TBDMS,isomer #1CCN(CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1603.0Semi standard non polar33892256
2-(Ethylamino)ethanol,2TBDMS,isomer #1CCN(CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1585.1Standard non polar33892256
2-(Ethylamino)ethanol,2TBDMS,isomer #1CCN(CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1472.6Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-(Ethylamino)ethanol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9000000000-a59e36d2d8d52ee6bc9b2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-(Ethylamino)ethanol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-(Ethylamino)ethanol GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-(Ethylamino)ethanol GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-(Ethylamino)ethanol GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-(Ethylamino)ethanol GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Ethylamino)ethanol 10V, Positive-QTOFsplash10-0006-9000000000-14abc2887d5e8315c4c22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Ethylamino)ethanol 20V, Positive-QTOFsplash10-006x-9000000000-0c0ec6f2daf85fa506bf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Ethylamino)ethanol 40V, Positive-QTOFsplash10-004j-9000000000-4b9565efde28e4f163022016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Ethylamino)ethanol 10V, Negative-QTOFsplash10-000i-9000000000-76feba24c6da863bb7762016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Ethylamino)ethanol 20V, Negative-QTOFsplash10-000i-9000000000-f58c848da8bca293de7f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Ethylamino)ethanol 40V, Negative-QTOFsplash10-0006-9000000000-e7016f9d1c5634640d192016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Ethylamino)ethanol 10V, Positive-QTOFsplash10-00di-9000000000-2c59a1d3e0c25339a1ef2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Ethylamino)ethanol 20V, Positive-QTOFsplash10-00di-9000000000-117e02faed96ed1168fa2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Ethylamino)ethanol 40V, Positive-QTOFsplash10-052g-9000000000-cbf771a3fa1cd68810312021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Ethylamino)ethanol 10V, Negative-QTOFsplash10-000i-9000000000-7d3be8a9d2a0d7e896d82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Ethylamino)ethanol 20V, Negative-QTOFsplash10-000l-9000000000-0d7493df03232a91d5b12021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Ethylamino)ethanol 40V, Negative-QTOFsplash10-0006-9000000000-3afc41b8767a0e4cab732021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal 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 ID7781
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound8072
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 References
  1. 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 ]