Showing metabocard for ethylamine (MMDBc0054483)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-05 23:14:41 UTC
Update Date2024-09-29 07:00:00 UTC
Metabolite IDMMDBc0054483
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
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00005645c9d530f8>


  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 #<Metabolite:0x00005645c9d530f8>

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 #<Metabolite:0x00005645c9d530f8>


  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>
MMDBc0054483

> <DATABASE_NAME>
MIME

> <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 #<Metabolite:0x00005645c9d530f8>

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 #<Metabolite:0x00005645c9d530f8>

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 #<Metabolite:0x00005645c9d530f8>

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 #<Metabolite:0x00005645c9d530f8>

CCN
Download

INCHI for #<Metabolite:0x00005645c9d530f8>

InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3
Download
Synonyms
ValueSource
1-AminoethaneChEBI
AminoethaneChEBI
ETHANAMINEChEBI
AethylamineHMDB
Ethyl amineHMDB
Ethylamine solutionHMDB
EtilaminaHMDB
EtyloaminaHMDB
MonoethylamineHMDB
Ethylamine hydrochlorideMeSH
Ethylamine hydrobromideMeSH
Ethylamine, 14C-labeledMeSH
Molecular FormulaC2H7N
Average Mass45.0837
Monoisotopic Mass45.057849229
IUPAC Nameethanamine
Traditional Nameethylamine
CAS Registry NumberNot Available
SMILES
CCN
InChI Identifier
InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3
InChI KeyQUSNBJAOOMFDIB-UHFFFAOYSA-N