Hmdb loader

Showing metabocard for Methylnoradrenaline (HMDB0002832)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2006-05-22 15:12:13 UTC
Update Date2021-09-14 15:18:11 UTC
HMDB IDHMDB0002832
Secondary Accession Numbers
  • HMDB02832
Metabolite Identification
Common NameMethylnoradrenaline
DescriptionMethylnoradrenaline, also known as a-methylnorepinephrine, belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. Methylnoradrenaline has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make methylnoradrenaline a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Methylnoradrenaline.
Structure
Data?1582752257
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0002832 (Methylnoradrenaline)


  Mrv0541 02231219362D          

 13 13  0  0  0  0            999 V2000
   20.1925  -12.2679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4780  -15.1555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9070  -15.9805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6215  -11.4429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6215  -12.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9070  -12.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3359  -12.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1925  -14.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9070  -15.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9070  -13.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1925  -13.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6215  -14.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6215  -13.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
Download

3D MOL for HMDB0002832 (Methylnoradrenaline)

HMDB0002832
     RDKit          3D
Methylnoradrenaline
 26 26  0  0  0  0  0  0  0  0999 V2000
    2.0587    0.4629   -1.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0866   -0.4142   -0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4153   -0.2327    0.5515 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0942    0.0734    0.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2432   -0.6904    2.1467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3089   -0.0882    0.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9281   -1.3378    0.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2232   -1.4961    0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9773   -0.4264   -0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2918   -0.5828   -0.7842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3817    0.8266   -0.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1302    1.9447   -0.7295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0809    0.9765    0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7131    1.5024   -1.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4359    0.0322   -2.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0902    0.6209   -1.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8723   -1.4685   -0.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1139   -0.3742   -0.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4430    0.7700    0.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3036    1.1176    1.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5592   -1.6126    1.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3130   -2.1674    0.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6601   -2.4756    0.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8007    0.2244   -1.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6918    2.8538   -0.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6414    1.9615    0.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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
  9 11  1  0
 11 12  1  0
 11 13  2  0
 13  6  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  7 22  1  0
  8 23  1  0
 10 24  1  0
 12 25  1  0
 13 26  1  0
M  END
Download

3D SDF for HMDB0002832 (Methylnoradrenaline)


  Mrv0541 02231219362D          

 13 13  0  0  0  0            999 V2000
   20.1925  -12.2679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4780  -15.1555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9070  -15.9805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6215  -11.4429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6215  -12.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9070  -12.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3359  -12.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1925  -14.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9070  -15.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9070  -13.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1925  -13.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6215  -14.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6215  -13.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0002832

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(N)C(O)C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H13NO3/c1-5(10)9(13)6-2-3-7(11)8(12)4-6/h2-5,9,11-13H,10H2,1H3

> <INCHI_KEY>
GEFQWZLICWMTKF-UHFFFAOYSA-N

> <FORMULA>
C9H13NO3

> <MOLECULAR_WEIGHT>
183.2044

> <EXACT_MASS>
183.089543287

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
18.793742345008127

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2-amino-1-hydroxypropyl)benzene-1,2-diol

> <ALOGPS_LOGP>
-0.77

> <JCHEM_LOGP>
-0.3926740433633575

> <ALOGPS_LOGS>
-1.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.64418923416807

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.634195892778244

> <JCHEM_PKA_STRONGEST_BASIC>
8.955819334444788

> <JCHEM_POLAR_SURFACE_AREA>
86.71

> <JCHEM_REFRACTIVITY>
48.87450000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α methylnoradrenaline

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0002832 (Methylnoradrenaline)

HMDB0002832
     RDKit          3D
Methylnoradrenaline
 26 26  0  0  0  0  0  0  0  0999 V2000
    2.0587    0.4629   -1.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0866   -0.4142   -0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4153   -0.2327    0.5515 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0942    0.0734    0.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2432   -0.6904    2.1467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3089   -0.0882    0.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9281   -1.3378    0.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2232   -1.4961    0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9773   -0.4264   -0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2918   -0.5828   -0.7842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3817    0.8266   -0.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1302    1.9447   -0.7295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0809    0.9765    0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7131    1.5024   -1.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4359    0.0322   -2.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0902    0.6209   -1.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8723   -1.4685   -0.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1139   -0.3742   -0.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4430    0.7700    0.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3036    1.1176    1.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5592   -1.6126    1.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3130   -2.1674    0.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6601   -2.4756    0.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8007    0.2244   -1.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6918    2.8538   -0.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6414    1.9615    0.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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
  9 11  1  0
 11 12  1  0
 11 13  2  0
 13  6  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  7 22  1  0
  8 23  1  0
 10 24  1  0
 12 25  1  0
 13 26  1  0
M  END
Download

PDB for HMDB0002832 (Methylnoradrenaline)

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  O   UNK     0      37.693 -22.900   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      36.359 -28.290   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      39.026 -29.830   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      40.360 -21.360   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      40.360 -22.900   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      39.026 -23.670   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      41.694 -23.670   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      37.693 -27.520   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      39.026 -28.290   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      39.026 -25.210   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      37.693 -25.980   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      40.360 -27.520   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      40.360 -25.980   0.000  0.00  0.00           C+0
CONECT    1    6                                                            
CONECT    2    8                                                            
CONECT    3    9                                                            
CONECT    4    5                                                            
CONECT    5    4    6    7                                                  
CONECT    6    1    5   10                                                  
CONECT    7    5                                                            
CONECT    8    2    9   11                                                  
CONECT    9    3    8   12                                                  
CONECT   10    6   11   13                                                  
CONECT   11    8   10                                                       
CONECT   12    9   13                                                       
CONECT   13   10   12                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0002832 (Methylnoradrenaline)

COMPND    HMDB0002832
HETATM    1  C1  UNL     1       2.059   0.463  -1.278  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.087  -0.414  -0.045  1.00  0.00           C  
HETATM    3  N1  UNL     1       3.415  -0.233   0.552  1.00  0.00           N  
HETATM    4  C3  UNL     1       1.094   0.073   0.987  1.00  0.00           C  
HETATM    5  O1  UNL     1       1.243  -0.690   2.147  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.309  -0.088   0.524  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.928  -1.338   0.481  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.223  -1.496   0.056  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.977  -0.426  -0.352  1.00  0.00           C  
HETATM   10  O2  UNL     1      -4.292  -0.583  -0.784  1.00  0.00           O  
HETATM   11  C8  UNL     1      -2.382   0.827  -0.318  1.00  0.00           C  
HETATM   12  O3  UNL     1      -3.130   1.945  -0.730  1.00  0.00           O  
HETATM   13  C9  UNL     1      -1.081   0.977   0.111  1.00  0.00           C  
HETATM   14  H1  UNL     1       1.713   1.502  -1.007  1.00  0.00           H  
HETATM   15  H2  UNL     1       1.436   0.032  -2.083  1.00  0.00           H  
HETATM   16  H3  UNL     1       3.090   0.621  -1.690  1.00  0.00           H  
HETATM   17  H4  UNL     1       1.872  -1.468  -0.259  1.00  0.00           H  
HETATM   18  H5  UNL     1       4.114  -0.374  -0.196  1.00  0.00           H  
HETATM   19  H6  UNL     1       3.443   0.770   0.847  1.00  0.00           H  
HETATM   20  H7  UNL     1       1.304   1.118   1.220  1.00  0.00           H  
HETATM   21  H8  UNL     1       1.559  -1.613   1.912  1.00  0.00           H  
HETATM   22  H9  UNL     1      -0.313  -2.167   0.808  1.00  0.00           H  
HETATM   23  H10 UNL     1      -2.660  -2.476   0.039  1.00  0.00           H  
HETATM   24  H11 UNL     1      -4.801   0.224  -1.071  1.00  0.00           H  
HETATM   25  H12 UNL     1      -2.692   2.854  -0.703  1.00  0.00           H  
HETATM   26  H13 UNL     1      -0.641   1.962   0.128  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    4   17
CONECT    3   18   19
CONECT    4    5    6   20
CONECT    5   21
CONECT    6    7    7   13
CONECT    7    8   22
CONECT    8    9    9   23
CONECT    9   10   11
CONECT   10   24
CONECT   11   12   13   13
CONECT   12   25
CONECT   13   26
END
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SMILES for HMDB0002832 (Methylnoradrenaline)

CC(N)C(O)C1=CC(O)=C(O)C=C1
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INCHI for HMDB0002832 (Methylnoradrenaline)

InChI=1S/C9H13NO3/c1-5(10)9(13)6-2-3-7(11)8(12)4-6/h2-5,9,11-13H,10H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
alpha-MethylnorepinephrineKegg
alpha-MethylnoradrenalineKegg
a-MethylnorepinephrineGenerator
Α-methylnorepinephrineGenerator
a-MethylnoradrenalineGenerator
Α-methylnoradrenalineGenerator
(+-)-3,4-DihydroxynorephedrineHMDB
(+/-)-3,4-dihydroxynorephedrineHMDB
3,4-Dihydrophenyl-1-amino-2-propanol-1HMDB
DihydroxyphenylpropanolamineHMDB
DioxynorepinephrineHMDB
DL-a-MethylnorepinephrineHMDB
DL-alpha-MethylnorepinephrineHMDB
IsoadrenalineHMDB
L-a-MethylnorepinephrineHMDB
L-alpha-MethylnorepinephrineHMDB
LevonordefrinHMDB, MeSH
NordefrinHMDB, MeSH
Nordefrin hydrochloride, (r*,r*)-(+,-)-isomerMeSH, HMDB
Nordefrin, (r*,r*)-isomerMeSH, HMDB
3,4-DihydroxynorephedrineMeSH, HMDB
CobefrineMeSH, HMDB
CorbadrineMeSH, HMDB
Nordefrin tartrate, (r*,r*), (r*,r*) isomerMeSH, HMDB
4-(2-amino-1-Hydroxypropyl)-1,2-benzenediolMeSH, HMDB
4-(2-amino-1-Hydroxypropyl)-1,2-benzenediol hydrochloride, (r*,r*)-(+,-)-isomerMeSH, HMDB
4-(2-amino-1-Hydroxypropyl)-1,2-benzenediol hydrochloride, (r*,s*)-(+-)-isomerMeSH, HMDB
NeoCobefrinMeSH, HMDB
alpha MethylnoradrenalineMeSH, HMDB
3,4 DihydroxynorephedrineMeSH, HMDB
4-(2-amino-1-Hydroxypropyl)-1,2-benzenediol, (r*,r*)-isomerMeSH, HMDB
4-(2-amino-1-Hydroxypropyl)-1,2-benzenediol, (r*,s*)-isomerMeSH, HMDB
Hydrochloride, nordefrinMeSH, HMDB
neo-CobefrinMeSH, HMDB
Nordefrin hydrochlorideMeSH, HMDB
Nordefrin tartrate, (r*,s*), (r*,r*) isomerMeSH, HMDB
Nordefrin, (r*,s*)-isomerMeSH, HMDB
alpha MethylnorepinephrineMeSH, HMDB
4-(2-amino-1-Hydroxypropyl)-1,2-benzenediol tartrate, (r*,s*), (r*,r*)-isomerMeSH, HMDB
MethylnorepinephrineMeSH, HMDB
NorephrineMeSH, HMDB
4-(2-amino-1-Hydroxypropyl)-1,2-benzenediol tartrate, (r*,r*), (r*,r*)-isomerMeSH, HMDB
neo CobefrinMeSH, HMDB
Nordefrin hydrochloride, (r*,s*)-(+,-)-isomerMeSH, HMDB
Chemical FormulaC9H13NO3
Average Molecular Weight183.2044
Monoisotopic Molecular Weight183.089543287
IUPAC Name4-(2-amino-1-hydroxypropyl)benzene-1,2-diol
Traditional Nameα methylnoradrenaline
CAS Registry Number6539-57-7
SMILES
CC(N)C(O)C1=CC(O)=C(O)C=C1
InChI Identifier
InChI=1S/C9H13NO3/c1-5(10)9(13)6-2-3-7(11)8(12)4-6/h2-5,9,11-13H,10H2,1H3
InChI KeyGEFQWZLICWMTKF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylpropanes
Direct ParentPhenylpropanes
Alternative Parents
Substituents
  • Phenylpropane
  • Catechol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Aralkylamine
  • 1,2-aminoalcohol
  • Secondary alcohol
  • Organic nitrogen compound
  • Aromatic alcohol
  • Primary amine
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Organic oxygen compound
  • Amine
  • Alcohol
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP-1.43HANSCH,C ET AL. (1995)
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility14.6 g/LALOGPS
logP-0.77ALOGPS
logP-0.39ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)9.63ChemAxon
pKa (Strongest Basic)8.96ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area86.71 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity48.87 m³·mol⁻¹ChemAxon
Polarizability18.79 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+141.49431661259
DarkChem[M-H]-138.16131661259
DeepCCS[M+H]+141.07730932474
DeepCCS[M-H]-138.68230932474
DeepCCS[M-2H]-173.96330932474
DeepCCS[M+Na]+148.77330932474
AllCCS[M+H]+142.232859911
AllCCS[M+H-H2O]+138.032859911
AllCCS[M+NH4]+146.232859911
AllCCS[M+Na]+147.332859911
AllCCS[M-H]-139.532859911
AllCCS[M+Na-2H]-140.432859911
AllCCS[M+HCOO]-141.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
MethylnoradrenalineCC(N)C(O)C1=CC(O)=C(O)C=C13273.9Standard polar33892256
MethylnoradrenalineCC(N)C(O)C1=CC(O)=C(O)C=C11744.1Standard non polar33892256
MethylnoradrenalineCC(N)C(O)C1=CC(O)=C(O)C=C11964.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Methylnoradrenaline,1TMS,isomer #1CC(N)C(O[Si](C)(C)C)C1=CC=C(O)C(O)=C11925.8Semi standard non polar33892256
Methylnoradrenaline,1TMS,isomer #2CC(N)C(O)C1=CC=C(O)C(O[Si](C)(C)C)=C11857.3Semi standard non polar33892256
Methylnoradrenaline,1TMS,isomer #3CC(N)C(O)C1=CC=C(O[Si](C)(C)C)C(O)=C11866.8Semi standard non polar33892256
Methylnoradrenaline,1TMS,isomer #4CC(N[Si](C)(C)C)C(O)C1=CC=C(O)C(O)=C12032.1Semi standard non polar33892256
Methylnoradrenaline,2TMS,isomer #1CC(N)C(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(O)=C11812.5Semi standard non polar33892256
Methylnoradrenaline,2TMS,isomer #2CC(N)C(O[Si](C)(C)C)C1=CC=C(O)C(O[Si](C)(C)C)=C11803.0Semi standard non polar33892256
Methylnoradrenaline,2TMS,isomer #3CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C1=CC=C(O)C(O)=C11929.8Semi standard non polar33892256
Methylnoradrenaline,2TMS,isomer #4CC(N)C(O)C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C11880.1Semi standard non polar33892256
Methylnoradrenaline,2TMS,isomer #5CC(N[Si](C)(C)C)C(O)C1=CC=C(O)C(O[Si](C)(C)C)=C11893.9Semi standard non polar33892256
Methylnoradrenaline,2TMS,isomer #6CC(N[Si](C)(C)C)C(O)C1=CC=C(O[Si](C)(C)C)C(O)=C11906.3Semi standard non polar33892256
Methylnoradrenaline,2TMS,isomer #7CC(C(O)C1=CC=C(O)C(O)=C1)N([Si](C)(C)C)[Si](C)(C)C2093.8Semi standard non polar33892256
Methylnoradrenaline,3TMS,isomer #1CC(N)C(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C11846.2Semi standard non polar33892256
Methylnoradrenaline,3TMS,isomer #2CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(O)=C11841.0Semi standard non polar33892256
Methylnoradrenaline,3TMS,isomer #3CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C1=CC=C(O)C(O[Si](C)(C)C)=C11841.3Semi standard non polar33892256
Methylnoradrenaline,3TMS,isomer #4CC(C(O[Si](C)(C)C)C1=CC=C(O)C(O)=C1)N([Si](C)(C)C)[Si](C)(C)C2089.3Semi standard non polar33892256
Methylnoradrenaline,3TMS,isomer #5CC(N[Si](C)(C)C)C(O)C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C11910.2Semi standard non polar33892256
Methylnoradrenaline,3TMS,isomer #6CC(C(O)C1=CC=C(O)C(O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C2053.3Semi standard non polar33892256
Methylnoradrenaline,3TMS,isomer #7CC(C(O)C1=CC=C(O[Si](C)(C)C)C(O)=C1)N([Si](C)(C)C)[Si](C)(C)C2079.2Semi standard non polar33892256
Methylnoradrenaline,4TMS,isomer #1CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C11909.0Semi standard non polar33892256
Methylnoradrenaline,4TMS,isomer #1CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C11963.7Standard non polar33892256
Methylnoradrenaline,4TMS,isomer #1CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C11995.0Standard polar33892256
Methylnoradrenaline,4TMS,isomer #2CC(C(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(O)=C1)N([Si](C)(C)C)[Si](C)(C)C2109.9Semi standard non polar33892256
Methylnoradrenaline,4TMS,isomer #2CC(C(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(O)=C1)N([Si](C)(C)C)[Si](C)(C)C2115.0Standard non polar33892256
Methylnoradrenaline,4TMS,isomer #2CC(C(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(O)=C1)N([Si](C)(C)C)[Si](C)(C)C2108.5Standard polar33892256
Methylnoradrenaline,4TMS,isomer #3CC(C(O[Si](C)(C)C)C1=CC=C(O)C(O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C2113.5Semi standard non polar33892256
Methylnoradrenaline,4TMS,isomer #3CC(C(O[Si](C)(C)C)C1=CC=C(O)C(O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C2135.0Standard non polar33892256
Methylnoradrenaline,4TMS,isomer #3CC(C(O[Si](C)(C)C)C1=CC=C(O)C(O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C2123.3Standard polar33892256
Methylnoradrenaline,4TMS,isomer #4CC(C(O)C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C2109.2Semi standard non polar33892256
Methylnoradrenaline,4TMS,isomer #4CC(C(O)C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C2087.9Standard non polar33892256
Methylnoradrenaline,4TMS,isomer #4CC(C(O)C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C2227.4Standard polar33892256
Methylnoradrenaline,5TMS,isomer #1CC(C(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C2208.5Semi standard non polar33892256
Methylnoradrenaline,5TMS,isomer #1CC(C(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C2100.7Standard non polar33892256
Methylnoradrenaline,5TMS,isomer #1CC(C(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C2015.5Standard polar33892256
Methylnoradrenaline,1TBDMS,isomer #1CC(N)C(O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C(O)=C12157.6Semi standard non polar33892256
Methylnoradrenaline,1TBDMS,isomer #2CC(N)C(O)C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C12103.9Semi standard non polar33892256
Methylnoradrenaline,1TBDMS,isomer #3CC(N)C(O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C12124.1Semi standard non polar33892256
Methylnoradrenaline,1TBDMS,isomer #4CC(N[Si](C)(C)C(C)(C)C)C(O)C1=CC=C(O)C(O)=C12276.6Semi standard non polar33892256
Methylnoradrenaline,2TBDMS,isomer #1CC(N)C(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C12315.0Semi standard non polar33892256
Methylnoradrenaline,2TBDMS,isomer #2CC(N)C(O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C12299.7Semi standard non polar33892256
Methylnoradrenaline,2TBDMS,isomer #3CC(N[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C(O)=C12464.3Semi standard non polar33892256
Methylnoradrenaline,2TBDMS,isomer #4CC(N)C(O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C12370.2Semi standard non polar33892256
Methylnoradrenaline,2TBDMS,isomer #5CC(N[Si](C)(C)C(C)(C)C)C(O)C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C12443.9Semi standard non polar33892256
Methylnoradrenaline,2TBDMS,isomer #6CC(N[Si](C)(C)C(C)(C)C)C(O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C12463.2Semi standard non polar33892256
Methylnoradrenaline,2TBDMS,isomer #7CC(C(O)C1=CC=C(O)C(O)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2574.6Semi standard non polar33892256
Methylnoradrenaline,3TBDMS,isomer #1CC(N)C(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C12509.5Semi standard non polar33892256
Methylnoradrenaline,3TBDMS,isomer #2CC(N[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C12579.1Semi standard non polar33892256
Methylnoradrenaline,3TBDMS,isomer #3CC(N[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C12577.6Semi standard non polar33892256
Methylnoradrenaline,3TBDMS,isomer #4CC(C(O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C(O)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2784.6Semi standard non polar33892256
Methylnoradrenaline,3TBDMS,isomer #5CC(N[Si](C)(C)C(C)(C)C)C(O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C12660.4Semi standard non polar33892256
Methylnoradrenaline,3TBDMS,isomer #6CC(C(O)C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2781.4Semi standard non polar33892256
Methylnoradrenaline,3TBDMS,isomer #7CC(C(O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2813.5Semi standard non polar33892256
Methylnoradrenaline,4TBDMS,isomer #1CC(N[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C12797.3Semi standard non polar33892256
Methylnoradrenaline,4TBDMS,isomer #1CC(N[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C12711.1Standard non polar33892256
Methylnoradrenaline,4TBDMS,isomer #1CC(N[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C12482.8Standard polar33892256
Methylnoradrenaline,4TBDMS,isomer #2CC(C(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2982.7Semi standard non polar33892256
Methylnoradrenaline,4TBDMS,isomer #2CC(C(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2874.8Standard non polar33892256
Methylnoradrenaline,4TBDMS,isomer #2CC(C(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2504.9Standard polar33892256
Methylnoradrenaline,4TBDMS,isomer #3CC(C(O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2973.6Semi standard non polar33892256
Methylnoradrenaline,4TBDMS,isomer #3CC(C(O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2904.8Standard non polar33892256
Methylnoradrenaline,4TBDMS,isomer #3CC(C(O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2518.8Standard polar33892256
Methylnoradrenaline,4TBDMS,isomer #4CC(C(O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3035.2Semi standard non polar33892256
Methylnoradrenaline,4TBDMS,isomer #4CC(C(O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2866.0Standard non polar33892256
Methylnoradrenaline,4TBDMS,isomer #4CC(C(O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2605.7Standard polar33892256
Methylnoradrenaline,5TBDMS,isomer #1CC(C(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3216.7Semi standard non polar33892256
Methylnoradrenaline,5TBDMS,isomer #1CC(C(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2997.4Standard non polar33892256
Methylnoradrenaline,5TBDMS,isomer #1CC(C(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2536.9Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Methylnoradrenaline GC-MS (Non-derivatized) - 70eV, Positivesplash10-000f-9700000000-97a66276892b2b9a6d842017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methylnoradrenaline GC-MS (3 TMS) - 70eV, Positivesplash10-0a4i-3009000000-4926ecaf9c8e237270e12017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methylnoradrenaline GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylnoradrenaline 10V, Positive-QTOFsplash10-0159-0900000000-47e648782b51c0926d4c2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylnoradrenaline 20V, Positive-QTOFsplash10-014j-0900000000-b0d09db351f406d152902017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylnoradrenaline 40V, Positive-QTOFsplash10-0f6t-5900000000-d074f2164ac8593850e52017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylnoradrenaline 10V, Negative-QTOFsplash10-001i-0900000000-677bd5c1c0e6ff8200342017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylnoradrenaline 20V, Negative-QTOFsplash10-01q9-0900000000-535a6592671a160646502017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylnoradrenaline 40V, Negative-QTOFsplash10-0a4r-1900000000-6417a162c74813d6b2832017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylnoradrenaline 10V, Negative-QTOFsplash10-01x0-0900000000-4d329ca34072b59eedd42021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylnoradrenaline 20V, Negative-QTOFsplash10-00di-0900000000-f3d6884a1d9a0b402eb92021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylnoradrenaline 40V, Negative-QTOFsplash10-0596-9800000000-0a42555edab27c646a522021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylnoradrenaline 10V, Positive-QTOFsplash10-014i-0900000000-fb62819bff82a937e5bc2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylnoradrenaline 20V, Positive-QTOFsplash10-00kb-2900000000-ef244b4a084824e097b12021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylnoradrenaline 40V, Positive-QTOFsplash10-0uk9-9600000000-8e21565f2276bece257e2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023071
KNApSAcK IDNot Available
Chemspider ID3780
KEGG Compound IDC17925
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkCorbadrine
METLIN ID1217
PubChem Compound3917
PDB IDNot Available
ChEBI ID142891
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceFarrugia, M. T.; Hunter, W. H.; Kirk, G. Preparation and pharmacological properties of y-corbasil. Journal of Pharmacy and Pharmacology (1969), 21(Suppl.), 199-205.
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Causon RC, Brown MJ, Leenders KL, Wolfson L: High-performance liquid chromatography with amperometric detection of plasma L-3,4-dihydroxyphenylalanine in Parkinsonian patients. J Chromatogr. 1983 Oct 14;277:115-23. [PubMed:6643597 ]
  2. Grossi G, Bargossi AM, Lucarelli C, Paradisi R, Sprovieri C, Sprovieri G: Improvements in automated analysis of catecholamine and related metabolites in biological samples by column-switching high-performance liquid chromatography. J Chromatogr. 1991 Mar 22;541(1-2):273-84. [PubMed:2037650 ]