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Showing metabocard for 1-Aminoethanol (HMDB0243824)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:03:04 UTC
Update Date2021-09-26 22:51:08 UTC
HMDB IDHMDB0243824
Secondary Accession NumbersNone
Metabolite Identification
Common Name1-Aminoethanol
Description1-Aminoethanol belongs to the class of organic compounds known as hemiaminals. Hemiaminals are compounds comprising the hemiaminal functional group, with the general formula R2C(OH)NR2 where R can by a hydrogen or an alkyl group. Based on a literature review a small amount of articles have been published on 1-Aminoethanol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-aminoethanol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Aminoethanol 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 HMDB0243824 (1-Aminoethanol)


  Mrv1652309102123032D          

  4  3  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    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
    0.0000    0.0000    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
  2  4  1  0  0  0  0
M  END
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3D MOL for HMDB0243824 (1-Aminoethanol)

HMDB0243824
     RDKit          3D
1-Aminoethanol
 11 10  0  0  0  0  0  0  0  0999 V2000
   -1.0626   -0.1588    0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2568    0.1531   -0.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3421   -0.6556    0.0351 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6220    1.4806   -0.3483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8011    0.5708   -0.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0391   -0.1585    1.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693   -1.1725   -0.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1372   -0.0775   -1.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7045   -0.3422    0.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1503   -1.6622   -0.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0591    2.0228    0.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  1  5  1  0
  1  6  1  0
  1  7  1  0
  2  8  1  0
  3  9  1  0
  3 10  1  0
  4 11  1  0
M  END
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3D SDF for HMDB0243824 (1-Aminoethanol)


  Mrv1652309102123032D          

  4  3  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    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
    0.0000    0.0000    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
  2  4  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0243824

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(N)O

> <INCHI_IDENTIFIER>
InChI=1S/C2H7NO/c1-2(3)4/h2,4H,3H2,1H3

> <INCHI_KEY>
UJPKMTDFFUTLGM-UHFFFAOYSA-N

> <FORMULA>
C2H7NO

> <MOLECULAR_WEIGHT>
61.084

> <EXACT_MASS>
61.052763849

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
6.55358898085828

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-aminoethan-1-ol

> <ALOGPS_LOGP>
-1.29

> <JCHEM_LOGP>
-0.9759270513333334

> <ALOGPS_LOGS>
1.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.837357021064228

> <JCHEM_PKA_STRONGEST_BASIC>
9.372517881849225

> <JCHEM_POLAR_SURFACE_AREA>
46.25

> <JCHEM_REFRACTIVITY>
15.862900000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.94e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetaldehyde ammonia

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0243824 (1-Aminoethanol)

HMDB0243824
     RDKit          3D
1-Aminoethanol
 11 10  0  0  0  0  0  0  0  0999 V2000
   -1.0626   -0.1588    0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2568    0.1531   -0.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3421   -0.6556    0.0351 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6220    1.4806   -0.3483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8011    0.5708   -0.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0391   -0.1585    1.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693   -1.1725   -0.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1372   -0.0775   -1.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7045   -0.3422    0.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1503   -1.6622   -0.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0591    2.0228    0.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  1  5  1  0
  1  6  1  0
  1  7  1  0
  2  8  1  0
  3  9  1  0
  3 10  1  0
  4 11  1  0
M  END
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PDB for HMDB0243824 (1-Aminoethanol)

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   0.000   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  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2                                                            
MASTER        0    0    0    0    0    0    0    0    4    0    6    0
END
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3D PDB for HMDB0243824 (1-Aminoethanol)

COMPND    HMDB0243824
HETATM    1  C1  UNL     1      -1.063  -0.159   0.206  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.257   0.153  -0.440  1.00  0.00           C  
HETATM    3  N1  UNL     1       1.342  -0.656   0.035  1.00  0.00           N  
HETATM    4  O1  UNL     1       0.622   1.481  -0.348  1.00  0.00           O  
HETATM    5  H1  UNL     1      -1.801   0.571  -0.188  1.00  0.00           H  
HETATM    6  H2  UNL     1      -1.039  -0.159   1.298  1.00  0.00           H  
HETATM    7  H3  UNL     1      -1.369  -1.172  -0.165  1.00  0.00           H  
HETATM    8  H4  UNL     1       0.137  -0.078  -1.538  1.00  0.00           H  
HETATM    9  H5  UNL     1       1.704  -0.342   0.948  1.00  0.00           H  
HETATM   10  H6  UNL     1       1.150  -1.662  -0.047  1.00  0.00           H  
HETATM   11  H7  UNL     1       0.059   2.023   0.241  1.00  0.00           H  
CONECT    1    2    5    6    7
CONECT    2    3    4    8
CONECT    3    9   10
CONECT    4   11
END
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SMILES for HMDB0243824 (1-Aminoethanol)

CC(N)O
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INCHI for HMDB0243824 (1-Aminoethanol)

InChI=1S/C2H7NO/c1-2(3)4/h2,4H,3H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC2H7NO
Average Molecular Weight61.084
Monoisotopic Molecular Weight61.052763849
IUPAC Name1-aminoethan-1-ol
Traditional Nameacetaldehyde ammonia
CAS Registry NumberNot Available
SMILES
CC(N)O
InChI Identifier
InChI=1S/C2H7NO/c1-2(3)4/h2,4H,3H2,1H3
InChI KeyUJPKMTDFFUTLGM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hemiaminals. Hemiaminals are compounds comprising the hemiaminal functional group, with the general formula R2C(OH)NR2 where R can by a hydrogen or an alkyl group.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentHemiaminals
Alternative Parents
Substituents
  • Hemiaminal
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Primary aliphatic amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot 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-1.3ALOGPS
logP-0.98ChemAxon
logS1.11ALOGPS
pKa (Strongest Acidic)14.84ChemAxon
pKa (Strongest Basic)9.37ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area46.25 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity15.86 m³·mol⁻¹ChemAxon
Polarizability6.55 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+120.93530932474
DeepCCS[M-H]-119.03930932474
DeepCCS[M-2H]-154.42130932474
DeepCCS[M+Na]+128.75930932474
AllCCS[M+H]+122.432859911
AllCCS[M+H-H2O]+117.932859911
AllCCS[M+NH4]+126.732859911
AllCCS[M+Na]+127.932859911
AllCCS[M-H]-141.732859911
AllCCS[M+Na-2H]-148.532859911
AllCCS[M+HCOO]-156.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-AminoethanolCC(N)O1362.5Standard polar33892256
1-AminoethanolCC(N)O547.4Standard non polar33892256
1-AminoethanolCC(N)O671.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1-Aminoethanol,2TMS,isomer #1CC(N[Si](C)(C)C)O[Si](C)(C)C960.1Semi standard non polar33892256
1-Aminoethanol,2TMS,isomer #1CC(N[Si](C)(C)C)O[Si](C)(C)C992.8Standard non polar33892256
1-Aminoethanol,2TMS,isomer #1CC(N[Si](C)(C)C)O[Si](C)(C)C953.7Standard polar33892256
1-Aminoethanol,2TMS,isomer #2CC(O)N([Si](C)(C)C)[Si](C)(C)C1057.1Semi standard non polar33892256
1-Aminoethanol,2TMS,isomer #2CC(O)N([Si](C)(C)C)[Si](C)(C)C1065.0Standard non polar33892256
1-Aminoethanol,2TMS,isomer #2CC(O)N([Si](C)(C)C)[Si](C)(C)C1145.0Standard polar33892256
1-Aminoethanol,3TMS,isomer #1CC(O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1209.1Semi standard non polar33892256
1-Aminoethanol,3TMS,isomer #1CC(O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1172.1Standard non polar33892256
1-Aminoethanol,3TMS,isomer #1CC(O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1044.1Standard polar33892256
1-Aminoethanol,2TBDMS,isomer #1CC(N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1388.7Semi standard non polar33892256
1-Aminoethanol,2TBDMS,isomer #1CC(N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1388.5Standard non polar33892256
1-Aminoethanol,2TBDMS,isomer #1CC(N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1293.7Standard polar33892256
1-Aminoethanol,2TBDMS,isomer #2CC(O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1452.1Semi standard non polar33892256
1-Aminoethanol,2TBDMS,isomer #2CC(O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1457.7Standard non polar33892256
1-Aminoethanol,2TBDMS,isomer #2CC(O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1395.2Standard polar33892256
1-Aminoethanol,3TBDMS,isomer #1CC(O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1788.1Semi standard non polar33892256
1-Aminoethanol,3TBDMS,isomer #1CC(O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1823.9Standard non polar33892256
1-Aminoethanol,3TBDMS,isomer #1CC(O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1467.9Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-Aminoethanol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0007-9000000000-b223cad4c35f6310543e2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Aminoethanol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Aminoethanol GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Aminoethanol GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Aminoethanol GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Aminoethanol 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 - 1-Aminoethanol 10V, Positive-QTOFsplash10-0006-9000000000-9cf36baccac69593c69f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Aminoethanol 20V, Positive-QTOFsplash10-0006-9000000000-3f6267bd1a7c988aad922021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Aminoethanol 40V, Positive-QTOFsplash10-0006-9000000000-5b88c952c8398fc3140b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Aminoethanol 10V, Negative-QTOFsplash10-03di-9000000000-94c30eea2e102f171e222021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Aminoethanol 20V, Negative-QTOFsplash10-03di-9000000000-8473f5551efff389d0872021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Aminoethanol 40V, Negative-QTOFsplash10-0006-9000000000-0d11c843763e6b3c94502021-10-12Wishart 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 ID455852
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link1-Aminoethanol
METLIN IDNot Available
PubChem Compound522583
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 ]