Showing metabocard for N-Methylphenylethanolamine (MMDBc0031999)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 01:58:05 UTC
Update Date2022-08-31 18:27:26 UTC
Metabolite IDMMDBc0031999
Metabolite Identification
Common NameN-Methylphenylethanolamine
DescriptionNULL
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x0000560bdfe2f220>


  Mrv0541 02231219062D          

 11 11  0  0  0  0            999 V2000
    0.3266    0.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3919    0.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3300   -0.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0415    0.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1068    0.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3954    1.2753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0415   -1.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7565    0.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8218    0.4434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7565   -0.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5334    0.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x0000560bdfe2f220>

HMDB0001387
     RDKit          3D
N-Methylphenylethanolamine
 24 24  0  0  0  0  0  0  0  0999 V2000
    3.0070    1.2152   -0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8796    0.6221    0.4610 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5995   -0.7149   -0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3763   -1.3081    0.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2409   -2.5995    0.0524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8483   -0.5102    0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4278   -0.5431   -0.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5603    0.2029   -1.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1050    1.0039   -0.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5323    1.0503    0.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4010    0.2959    1.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7354    0.4799   -0.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5159    1.9276    0.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5773    1.7770   -1.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1276    0.5761    1.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5534   -0.7720   -1.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4603   -1.3423    0.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4646   -1.4633    1.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3010   -2.5514   -0.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0129   -1.1674   -1.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0025    0.1685   -2.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9765    1.5886   -0.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9780    1.6950    1.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9942    0.3692    2.2170 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
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  7 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 11 24  1  0
M  END
Download

3D SDF for #<Metabolite:0x0000560bdfe2f220>


  Mrv0541 02231219062D          

 11 11  0  0  0  0            999 V2000
    0.3266    0.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3919    0.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3300   -0.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0415    0.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1068    0.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3954    1.2753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0415   -1.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7565    0.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8218    0.4434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7565   -0.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5334    0.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0031999

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H13NO/c1-10-7-9(11)8-5-3-2-4-6-8/h2-6,9-11H,7H2,1H3

> <INCHI_KEY>
ZCTYHONEGJTYQV-UHFFFAOYSA-N

> <FORMULA>
C9H13NO

> <MOLECULAR_WEIGHT>
151.2056

> <EXACT_MASS>
151.099714043

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
17.258363129922493

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(methylamino)-1-phenylethan-1-ol

> <ALOGPS_LOGP>
0.73

> <JCHEM_LOGP>
0.9012597036666667

> <ALOGPS_LOGS>
-0.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.121327899503143

> <JCHEM_PKA_STRONGEST_BASIC>
9.434562222633247

> <JCHEM_POLAR_SURFACE_AREA>
32.26

> <JCHEM_REFRACTIVITY>
45.268499999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.91e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
halostachine

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x0000560bdfe2f220>

HMDB0001387
     RDKit          3D
N-Methylphenylethanolamine
 24 24  0  0  0  0  0  0  0  0999 V2000
    3.0070    1.2152   -0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8796    0.6221    0.4610 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5995   -0.7149   -0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3763   -1.3081    0.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2409   -2.5995    0.0524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8483   -0.5102    0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4278   -0.5431   -0.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5603    0.2029   -1.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1050    1.0039   -0.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5323    1.0503    0.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4010    0.2959    1.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7354    0.4799   -0.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5159    1.9276    0.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5773    1.7770   -1.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1276    0.5761    1.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5534   -0.7720   -1.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4603   -1.3423    0.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4646   -1.4633    1.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3010   -2.5514   -0.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0129   -1.1674   -1.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0025    0.1685   -2.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9765    1.5886   -0.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9780    1.6950    1.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9942    0.3692    2.2170 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
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  7 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 11 24  1  0
M  END
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PDB for #<Metabolite:0x0000560bdfe2f220>

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0       0.610   0.077   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.732   0.834   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.616  -1.463   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.944   0.847   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.066   0.071   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.738   2.381   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.944  -2.239   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.279   0.077   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -3.401   0.828   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       3.279  -1.463   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.729   0.058   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   11                                                       
CONECT   10    7    8                                                       
CONECT   11    9                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for #<Metabolite:0x0000560bdfe2f220>

COMPND    HMDB0001387
HETATM    1  C1  UNL     1       3.007   1.215  -0.262  1.00  0.00           C  
HETATM    2  N1  UNL     1       1.880   0.622   0.461  1.00  0.00           N  
HETATM    3  C2  UNL     1       1.600  -0.715  -0.019  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.376  -1.308   0.599  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.241  -2.599   0.052  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.848  -0.510   0.258  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.428  -0.543  -0.979  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.560   0.203  -1.316  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.105   1.004  -0.342  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.532   1.050   0.913  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.401   0.296   1.227  1.00  0.00           C  
HETATM   12  H1  UNL     1       3.735   0.480  -0.617  1.00  0.00           H  
HETATM   13  H2  UNL     1       3.516   1.928   0.419  1.00  0.00           H  
HETATM   14  H3  UNL     1       2.577   1.777  -1.144  1.00  0.00           H  
HETATM   15  H4  UNL     1       2.128   0.576   1.488  1.00  0.00           H  
HETATM   16  H5  UNL     1       1.553  -0.772  -1.101  1.00  0.00           H  
HETATM   17  H6  UNL     1       2.460  -1.342   0.329  1.00  0.00           H  
HETATM   18  H7  UNL     1       0.465  -1.463   1.689  1.00  0.00           H  
HETATM   19  H8  UNL     1       0.301  -2.551  -0.933  1.00  0.00           H  
HETATM   20  H9  UNL     1      -1.013  -1.167  -1.732  1.00  0.00           H  
HETATM   21  H10 UNL     1      -3.002   0.168  -2.303  1.00  0.00           H  
HETATM   22  H11 UNL     1      -3.976   1.589  -0.579  1.00  0.00           H  
HETATM   23  H12 UNL     1      -2.978   1.695   1.676  1.00  0.00           H  
HETATM   24  H13 UNL     1      -0.994   0.369   2.217  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15
CONECT    3    4   16   17
CONECT    4    5    6   18
CONECT    5   19
CONECT    6    7    7   11
CONECT    7    8   20
CONECT    8    9    9   21
CONECT    9   10   22
CONECT   10   11   11   23
CONECT   11   24
END
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SMILES for #<Metabolite:0x0000560bdfe2f220>

CNCC(O)C1=CC=CC=C1
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INCHI for #<Metabolite:0x0000560bdfe2f220>

InChI=1S/C9H13NO/c1-10-7-9(11)8-5-3-2-4-6-8/h2-6,9-11H,7H2,1H3
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Synonyms
ValueSource
(+-)-alpha-((Methylamino)methyl)benzenemethanolChEBI
(+-)-HalostachineChEBI
alpha-[(Methylamino)methyl]-benzyl alcoholKegg
(+-)-a-((Methylamino)methyl)benzenemethanolGenerator
(+-)-Α-((methylamino)methyl)benzenemethanolGenerator
a-[(Methylamino)methyl]-benzyl alcoholGenerator
Α-[(methylamino)methyl]-benzyl alcoholGenerator
MPEOAMeSH
N-Methylphenylethanolamine hydrochlorideMeSH
N-Methylphenylethanolamine hydrochloride, (+-)-isomerMeSH
N-Methylphenylethanolamine, (+-)-isomerMeSH
N-Methylphenylethanolamine, (R)-isomerMeSH
2-(methylamino)-1-PhenylethanolHMDB
2-methylamino-1-PhenylethanolHMDB
alpha-((methylamino)Methyl)-DL-benzyl alcoholHMDB
alpha-(Methylaminomethyl)benzyl alcoholHMDB
DL-alpha-(Methylaminomethyl)benzyl alcoholHMDB
HalostachineHMDB
Molecular FormulaC9H13NO
Average Mass151.2056
Monoisotopic Mass151.099714043
IUPAC Name2-(methylamino)-1-phenylethan-1-ol
Traditional Namehalostachine
CAS Registry NumberNot Available
SMILES
CNCC(O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C9H13NO/c1-10-7-9(11)8-5-3-2-4-6-8/h2-6,9-11H,7H2,1H3
InChI KeyZCTYHONEGJTYQV-UHFFFAOYSA-N