Showing metabocard for Ethanolamine (MMDBc0000045)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2020-10-27 23:28:23 UTC
Update Date2024-10-06 23:12:16 UTC
Metabolite IDMMDBc0000045
Metabolite Identification
Common NameEthanolamine
DescriptionEthanolamine is a viscous, hygroscopic amino alcohol with an ammoniacal odor. It is widely distributed in biological tissue and is a component of lecithin. It is used as a surfactant, fluorometric reagent, and to remove CO2 and H2S from natural gas and other gases. Ethanolamine is found to be associated with maple syrup urine disease and propionic acidemia, which are inborn errors of metabolism.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f9238f8dcd0>


  Mrv1652309272007462D          

  4  3  0  0  0  0            999 V2000
   -1.5400    0.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2546    0.4017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8256    0.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1110    0.8143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  1  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f9238f8dcd0>

HMDB0000149
     RDKit          3D
Ethanolamine
 11 10  0  0  0  0  0  0  0  0999 V2000
   -1.6782   -0.0379   -0.0289 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4017    0.3273    0.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6952    0.0126   -0.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9381    0.3515    0.0868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8825   -1.0300    0.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6138    0.1682   -1.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1941   -0.2122    1.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4275    1.4312    0.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5238    0.5315   -1.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6958   -1.1043   -0.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3450   -0.4380    0.5368 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
  1  5  1  0
  1  6  1  0
  2  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 #<Metabolite:0x00007f9238f8dcd0>


  Mrv1652309272007462D          

  4  3  0  0  0  0            999 V2000
   -1.5400    0.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2546    0.4017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8256    0.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1110    0.8143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  1  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000045

> <DATABASE_NAME>
MIME

> <SMILES>
NCCO

> <INCHI_IDENTIFIER>
InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2

> <INCHI_KEY>
HZAXFHJVJLSVMW-UHFFFAOYSA-N

> <FORMULA>
C2H7NO

> <MOLECULAR_WEIGHT>
61.0831

> <EXACT_MASS>
61.052763851

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
6.63098407374692

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-aminoethan-1-ol

> <ALOGPS_LOGP>
-1.53

> <JCHEM_LOGP>
-1.3155608773333334

> <ALOGPS_LOGS>
1.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.61009842450122

> <JCHEM_PKA_STRONGEST_BASIC>
9.554610607853252

> <JCHEM_POLAR_SURFACE_AREA>
46.25

> <JCHEM_REFRACTIVITY>
16.2111

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.49e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethanolamine

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x00007f9238f8dcd0>

HMDB0000149
     RDKit          3D
Ethanolamine
 11 10  0  0  0  0  0  0  0  0999 V2000
   -1.6782   -0.0379   -0.0289 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4017    0.3273    0.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6952    0.0126   -0.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9381    0.3515    0.0868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8825   -1.0300    0.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6138    0.1682   -1.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1941   -0.2122    1.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4275    1.4312    0.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5238    0.5315   -1.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6958   -1.1043   -0.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3450   -0.4380    0.5368 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
  1  5  1  0
  1  6  1  0
  2  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 #<Metabolite:0x00007f9238f8dcd0>

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0      -2.875   1.520   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -4.209   0.750   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -1.541   0.750   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.207   1.520   0.000  0.00  0.00           O+0
CONECT    1    3    2                                                       
CONECT    2    1                                                            
CONECT    3    1    4                                                       
CONECT    4    3                                                            
MASTER        0    0    0    0    0    0    0    0    4    0    6    0
END
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3D PDB for #<Metabolite:0x00007f9238f8dcd0>

COMPND    HMDB0000149
HETATM    1  N1  UNL     1      -1.678  -0.038  -0.029  1.00  0.00           N  
HETATM    2  C1  UNL     1      -0.402   0.327   0.556  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.695   0.013  -0.443  1.00  0.00           C  
HETATM    4  O1  UNL     1       1.938   0.352   0.087  1.00  0.00           O  
HETATM    5  H1  UNL     1      -1.882  -1.030   0.128  1.00  0.00           H  
HETATM    6  H2  UNL     1      -1.614   0.168  -1.052  1.00  0.00           H  
HETATM    7  H3  UNL     1      -0.194  -0.212   1.499  1.00  0.00           H  
HETATM    8  H4  UNL     1      -0.427   1.431   0.700  1.00  0.00           H  
HETATM    9  H5  UNL     1       0.524   0.532  -1.399  1.00  0.00           H  
HETATM   10  H6  UNL     1       0.696  -1.104  -0.582  1.00  0.00           H  
HETATM   11  H7  UNL     1       2.345  -0.438   0.537  1.00  0.00           H  
CONECT    1    2    5    6
CONECT    2    3    7    8
CONECT    3    4    9   10
CONECT    4   11
END
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SMILES for #<Metabolite:0x00007f9238f8dcd0>

NCCO
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INCHI for #<Metabolite:0x00007f9238f8dcd0>

InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2
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Synonyms
ValueSource
1-Amino-2-hydroxyethaneChEBI
2-Amino-1-ethanolChEBI
2-Amino-ethanolChEBI
2-Aminoethan-1-olChEBI
2-Aminoethyl alcoholChEBI
2-HydroxyethylamineChEBI
AethanolaminChEBI
AminoethanolChEBI
beta-AminoethanolChEBI
beta-Aminoethyl alcoholChEBI
beta-EthanolamineChEBI
beta-HydroxyethylamineChEBI
ColamineChEBI
ETAChEBI
GlycinolChEBI
HeaChEBI
MEAChEBI
MONOETHANOLAMINEChEBI
b-AminoethanolGenerator
Β-aminoethanolGenerator
b-Aminoethyl alcoholGenerator
Β-aminoethyl alcoholGenerator
b-EthanolamineGenerator
Β-ethanolamineGenerator
b-HydroxyethylamineGenerator
Β-hydroxyethylamineGenerator
2-AminoethanolHMDB
2-EthanolamineHMDB
2-HydroxyethanamineHMDB
Envision conditioner PDD 9020HMDB
EthylolamineHMDB
H-GlycinolHMDB
MonoaethanolaminHMDB
OlamineHMDB
2 AminoethanolHMDB
EthanolaminePhytoBank
KolaminPhytoBank
Molecular FormulaC2H7NO
Average Mass61.0831
Monoisotopic Mass61.052763851
IUPAC Name2-aminoethan-1-ol
Traditional Nameethanolamine
CAS Registry Number141-43-5
SMILES
NCCO
InChI Identifier
InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2
InChI KeyHZAXFHJVJLSVMW-UHFFFAOYSA-N