Showing metabocard for 2-Hydroxyphenethylamine (MMDBc0031991)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 01:57:47 UTC
Update Date2024-04-30 19:53:59 UTC
Metabolite IDMMDBc0031991
Metabolite Identification
Common Name2-Hydroxyphenethylamine
DescriptionNULL
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fd12c5775d8>


  Mrv1652305261923542D          

 10 10  0  0  0  0            999 V2000
   -0.1436    0.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1436    0.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8541   -0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5783   -0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5669    1.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8579    1.3151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8541   -1.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5783   -1.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2773    0.9108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1436   -1.5759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fd12c5775d8>

HMDB0001065
     RDKit          3D
2-Hydroxyphenethylamine
 21 21  0  0  0  0  0  0  0  0999 V2000
   -3.3907    0.0842    0.1847 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9869    0.2000    0.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1082   -0.2674   -0.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3743   -1.5978   -0.9060 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3291   -0.0579   -0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2980   -0.5986   -1.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6439   -0.4398   -0.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1042    0.2621    0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1659    0.7986    1.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8031    0.6358    0.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5520    0.6601   -0.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9340    0.4448    0.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7678   -0.3742    1.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7219    1.2854    0.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3722    0.3747   -1.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2674   -2.1837   -0.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9435   -1.1436   -1.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3930   -0.8675   -1.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1698    0.3667    0.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5195    1.3486    1.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1052    1.0694    1.4926 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  4 16  1  0
  6 17  1  0
  7 18  1  0
  8 19  1  0
  9 20  1  0
 10 21  1  0
M  END
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3D SDF for #<Metabolite:0x00007fd12c5775d8>


  Mrv1652305261923542D          

 10 10  0  0  0  0            999 V2000
   -0.1436    0.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1436    0.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8541   -0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5783   -0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5669    1.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8579    1.3151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8541   -1.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5783   -1.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2773    0.9108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1436   -1.5759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0031991

> <DATABASE_NAME>
MIME

> <SMILES>
NCC(O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2

> <INCHI_KEY>
ULSIYEODSMZIPX-UHFFFAOYSA-N

> <FORMULA>
C8H11NO

> <MOLECULAR_WEIGHT>
137.179

> <EXACT_MASS>
137.084063979

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
15.182776421954346

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-1-phenylethan-1-ol

> <ALOGPS_LOGP>
0.31

> <JCHEM_LOGP>
0.46867930999999985

> <ALOGPS_LOGS>
-0.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.12832574116739

> <JCHEM_PKA_STRONGEST_BASIC>
9.128712325389454

> <JCHEM_POLAR_SURFACE_AREA>
46.25

> <JCHEM_REFRACTIVITY>
40.4939

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β phenylethanolamine

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x00007fd12c5775d8>

HMDB0001065
     RDKit          3D
2-Hydroxyphenethylamine
 21 21  0  0  0  0  0  0  0  0999 V2000
   -3.3907    0.0842    0.1847 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9869    0.2000    0.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1082   -0.2674   -0.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3743   -1.5978   -0.9060 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3291   -0.0579   -0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2980   -0.5986   -1.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6439   -0.4398   -0.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1042    0.2621    0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1659    0.7986    1.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8031    0.6358    0.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5520    0.6601   -0.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9340    0.4448    0.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7678   -0.3742    1.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7219    1.2854    0.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3722    0.3747   -1.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2674   -2.1837   -0.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9435   -1.1436   -1.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3930   -0.8675   -1.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1698    0.3667    0.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5195    1.3486    1.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1052    1.0694    1.4926 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  4 16  1  0
  6 17  1  0
  7 18  1  0
  8 19  1  0
  9 20  1  0
 10 21  1  0
M  END
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PDB for #<Metabolite:0x00007fd12c5775d8>

HEADER    PROTEIN                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         0                                  
HETATM    1  C   UNK     0      -0.268   0.162   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.268   1.693   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.594  -0.607   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.079  -0.607   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.058   2.462   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.601   2.455   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.594  -2.159   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.079  -2.159   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       2.384   1.700   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -0.268  -2.942   0.000  0.00  0.00           C+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7                                                       
CONECT    4    1    8                                                       
CONECT    5    2    9                                                       
CONECT    6    2                                                            
CONECT    7    3   10                                                       
CONECT    8    4   10                                                       
CONECT    9    5                                                            
CONECT   10    7    8                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for #<Metabolite:0x00007fd12c5775d8>

COMPND    HMDB0001065
HETATM    1  N1  UNL     1      -3.391   0.084   0.185  1.00  0.00           N  
HETATM    2  C1  UNL     1      -1.987   0.200   0.540  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.108  -0.267  -0.586  1.00  0.00           C  
HETATM    4  O1  UNL     1      -1.374  -1.598  -0.906  1.00  0.00           O  
HETATM    5  C3  UNL     1       0.329  -0.058  -0.279  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.298  -0.599  -1.134  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.644  -0.440  -0.898  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.104   0.262   0.195  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.166   0.799   1.044  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.803   0.636   0.802  1.00  0.00           C  
HETATM   11  H1  UNL     1      -3.552   0.660  -0.666  1.00  0.00           H  
HETATM   12  H2  UNL     1      -3.934   0.445   0.993  1.00  0.00           H  
HETATM   13  H3  UNL     1      -1.768  -0.374   1.434  1.00  0.00           H  
HETATM   14  H4  UNL     1      -1.722   1.285   0.708  1.00  0.00           H  
HETATM   15  H5  UNL     1      -1.372   0.375  -1.475  1.00  0.00           H  
HETATM   16  H6  UNL     1      -1.267  -2.184  -0.143  1.00  0.00           H  
HETATM   17  H7  UNL     1       0.944  -1.144  -1.984  1.00  0.00           H  
HETATM   18  H8  UNL     1       3.393  -0.868  -1.575  1.00  0.00           H  
HETATM   19  H9  UNL     1       4.170   0.367   0.349  1.00  0.00           H  
HETATM   20  H10 UNL     1       2.520   1.349   1.902  1.00  0.00           H  
HETATM   21  H11 UNL     1       0.105   1.069   1.493  1.00  0.00           H  
CONECT    1    2   11   12
CONECT    2    3   13   14
CONECT    3    4    5   15
CONECT    4   16
CONECT    5    6    6   10
CONECT    6    7   17
CONECT    7    8    8   18
CONECT    8    9   19
CONECT    9   10   10   20
CONECT   10   21
END
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SMILES for #<Metabolite:0x00007fd12c5775d8>

NCC(O)C1=CC=CC=C1
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INCHI for #<Metabolite:0x00007fd12c5775d8>

InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2
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Synonyms
ValueSource
2-Amino-1-phenylethanolChEBI
2-Hydroxy-2-phenylethylamineChEBI
2-Phenyl-2-hydroxyethylamineChEBI
alpha-(Aminomethyl)benzyl alcoholChEBI
beta-Hydroxy-beta-phenylethylamineChEBI
beta-HydroxyphenethylamineChEBI
beta-PhenethanolamineChEBI
beta-PhenylethanolamineChEBI
BisnorephedrineChEBI
PhenethanolamineChEBI
a-(Aminomethyl)benzyl alcoholGenerator
Α-(aminomethyl)benzyl alcoholGenerator
b-Hydroxy-b-phenylethylamineGenerator
Β-hydroxy-β-phenylethylamineGenerator
b-HydroxyphenethylamineGenerator
Β-hydroxyphenethylamineGenerator
b-PhenethanolamineGenerator
Β-phenethanolamineGenerator
b-PhenylethanolamineGenerator
Β-phenylethanolamineGenerator
2-amino-1-Phenyl-1-ethanolHMDB
2-amino-1-Phenylethanol-1HMDB
beta-Hydroxy-beta-phenyl-ethylamineHMDB
beta-Hydroxy-phenethylamineHMDB
beta-HydroxyphenylethylamineHMDB
DL-beta-Phenyl-beta-hydroxyethylamineHMDB
HydroxyethylamineHMDB
PhenylethanolamineHMDB
beta PhenylethanolamineMeSH, HMDB
2 HydroxyphenethylamineMeSH, HMDB
2 PhenylethanolamineMeSH, HMDB
2-PhenylethanolamineMeSH, HMDB
beta HydroxyphenethylamineMeSH, HMDB
2-HydroxyphenethylamineChEBI
Molecular FormulaC8H11NO
Average Mass137.179
Monoisotopic Mass137.084063979
IUPAC Name2-amino-1-phenylethan-1-ol
Traditional Nameβ phenylethanolamine
CAS Registry NumberNot Available
SMILES
NCC(O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2
InChI KeyULSIYEODSMZIPX-UHFFFAOYSA-N