Hmdb loader

Showing metabocard for Ethylamine (HMDB0013231)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...Show more...
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2009-11-30 15:51:23 UTC
Update Date2023-02-21 17:17:57 UTC
HMDB IDHMDB0013231
Secondary Accession Numbers
  • HMDB13231
Metabolite Identification
Common NameEthylamine
DescriptionEthylamine, also known as 1-aminoethane or ethanamine, belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group. Ethylamine exists in all living organisms, ranging from bacteria to humans. Ethylamine is an ammonia and fishy tasting compound. Ethylamine can be found found in a few different foods, such as barley, apples, and corns and in a lower concentration in white cabbages, wild carrots, and cabbages. Ethylamine has also been detected, but not quantified, in several different foods, such as black elderberries, common grapes, french plantains, soy beans, and spinachs. Ethylamine is a uremic toxin. Most uremic toxins are metabolic waste products and are normally excreted in the urine or feces. Uremic syndrome may affect any part of the body and can cause nausea, vomiting, loss of appetite, and weight loss. Ethylamine is component of normal human urine it has been suggested that this short aliphatic chain may play a significant role in the central nervous system disturbances observe during hepatic and renal disease especially when the blood brain barrier is compromised.
Structure
Data?1676999877
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0013231 (Ethylamine)

  Mrv1652303202019012D          

  3  2  0  0  0  0            999 V2000
   -0.3716    0.6190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3716    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3716   -0.6190    0.0000 C   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
M  END
Download

3D MOL for HMDB0013231 (Ethylamine)

HMDB0013231
     RDKit          3D
Ethylamine
 10  9  0  0  0  0  0  0  0  0999 V2000
    0.9435   -0.2698   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1817    0.7319   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3734   -0.0790    0.2929 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5347   -1.2685   -0.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3698   -0.4487    0.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7106    0.0722   -0.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3723    1.3432   -0.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0287    1.3764    0.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4672   -0.7179   -0.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1353   -0.7397    1.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  1  5  1  0
  1  6  1  0
  2  7  1  0
  2  8  1  0
  3  9  1  0
  3 10  1  0
M  END
Download

3D SDF for HMDB0013231 (Ethylamine)

  Mrv1652303202019012D          

  3  2  0  0  0  0            999 V2000
   -0.3716    0.6190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3716    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3716   -0.6190    0.0000 C   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
M  END
> <DATABASE_ID>
HMDB0013231

> <DATABASE_NAME>
hmdb

> <SMILES>
CCN

> <INCHI_IDENTIFIER>
InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3

> <INCHI_KEY>
QUSNBJAOOMFDIB-UHFFFAOYSA-N

> <FORMULA>
C2H7N

> <MOLECULAR_WEIGHT>
45.0837

> <EXACT_MASS>
45.057849229

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
5.749651582520081

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethanamine

> <ALOGPS_LOGP>
-0.20

> <JCHEM_LOGP>
-0.2686509106666667

> <ALOGPS_LOGS>
0.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.22618709835776

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
14.6674

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.54e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethylamine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0013231 (Ethylamine)

HMDB0013231
     RDKit          3D
Ethylamine
 10  9  0  0  0  0  0  0  0  0999 V2000
    0.9435   -0.2698   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1817    0.7319   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3734   -0.0790    0.2929 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5347   -1.2685   -0.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3698   -0.4487    0.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7106    0.0722   -0.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3723    1.3432   -0.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0287    1.3764    0.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4672   -0.7179   -0.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1353   -0.7397    1.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  1  5  1  0
  1  6  1  0
  2  7  1  0
  2  8  1  0
  3  9  1  0
  3 10  1  0
M  END
Download

PDB for HMDB0013231 (Ethylamine)

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  N   UNK     0      -0.694   1.155   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       0.694   0.385   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.694  -1.155   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2                                                            
MASTER        0    0    0    0    0    0    0    0    3    0    4    0
END
Download

3D PDB for HMDB0013231 (Ethylamine)

COMPND    HMDB0013231
HETATM    1  C1  UNL     1       0.944  -0.270  -0.203  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.182   0.732  -0.001  1.00  0.00           C  
HETATM    3  N1  UNL     1      -1.373  -0.079   0.293  1.00  0.00           N  
HETATM    4  H1  UNL     1       0.535  -1.268  -0.521  1.00  0.00           H  
HETATM    5  H2  UNL     1       1.370  -0.449   0.820  1.00  0.00           H  
HETATM    6  H3  UNL     1       1.711   0.072  -0.895  1.00  0.00           H  
HETATM    7  H4  UNL     1      -0.372   1.343  -0.891  1.00  0.00           H  
HETATM    8  H5  UNL     1      -0.029   1.376   0.866  1.00  0.00           H  
HETATM    9  H6  UNL     1      -1.467  -0.718  -0.551  1.00  0.00           H  
HETATM   10  H7  UNL     1      -1.135  -0.740   1.084  1.00  0.00           H  
CONECT    1    2    4    5    6
CONECT    2    3    7    8
CONECT    3    9   10
END
Download

SMILES for HMDB0013231 (Ethylamine)

CCN
Download

INCHI for HMDB0013231 (Ethylamine)

InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1-AminoethaneChEBI
AminoethaneChEBI
ETHANAMINEChEBI
AethylamineHMDB
Ethyl amineHMDB
Ethylamine solutionHMDB
EtilaminaHMDB
EtyloaminaHMDB
MonoethylamineHMDB
Ethylamine hydrochlorideMeSH
Ethylamine hydrobromideMeSH
Ethylamine, 14C-labeledMeSH
Chemical FormulaC2H7N
Average Molecular Weight45.0837
Monoisotopic Molecular Weight45.057849229
IUPAC Nameethanamine
Traditional Nameethylamine
CAS Registry Number75-04-7
SMILES
CCN
InChI Identifier
InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3
InChI KeyQUSNBJAOOMFDIB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentMonoalkylamines
Alternative Parents
Substituents
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary aliphatic amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Health effectOrganoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Environmental roleIndustrial applicationBiological role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-81.2 °CNot Available
Boiling Point16.00 to 17.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1000000 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP-0.13HANSCH,C ET AL. (1995)
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Feces
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.57 +/- 0.13 uMAdult (>18 years old)BothNormal details
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot Available
Normal
      Not Available
 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
UrineDetected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified1.53 +/- 0.23 uMAdult (>18 years old)Bothuremia details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothBladder cancer details
Associated Disorders and Diseases
Disease References
Uremia
  1. Duranton F, Cohen G, De Smet R, Rodriguez M, Jankowski J, Vanholder R, Argiles A: Normal and pathologic concentrations of uremic toxins. J Am Soc Nephrol. 2012 Jul;23(7):1258-70. doi: 10.1681/ASN.2011121175. Epub 2012 May 24. [PubMed:22626821 ]
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB003242
KNApSAcK IDC00050459
Chemspider ID6101
KEGG Compound IDC00797
BioCyc IDETHANAMINE
BiGG IDNot Available
Wikipedia LinkEthylamine
METLIN IDNot Available
PubChem Compound6341
PDB IDNEH
ChEBI ID15862
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDMDB00029874
Good Scents IDrw1245941
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Mitchell SC, Zhang AQ, Smith RL: Ethylamine in human urine. Clin Chim Acta. 2000 Dec;302(1-2):69-78. [PubMed:11074065 ]
  2. Duranton F, Cohen G, De Smet R, Rodriguez M, Jankowski J, Vanholder R, Argiles A: Normal and pathologic concentrations of uremic toxins. J Am Soc Nephrol. 2012 Jul;23(7):1258-70. doi: 10.1681/ASN.2011121175. Epub 2012 May 24. [PubMed:22626821 ]