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Showing metabocard for Levonordefrin (HMDB0015652)

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enzymes (1)transporters (1) Show 2 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:52 UTC
Update Date2023-02-21 17:18:33 UTC
HMDB IDHMDB0015652
Secondary Accession Numbers
  • HMDB15652
Metabolite Identification
Common NameLevonordefrin
DescriptionLevonordefrin, also known as corbadrine or neo-cobefrin, belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. Levonordefrin is a drug which is used as a topical nasal decongestant and vasoconstrictor in dentistry. Levonordefrin is a very strong basic compound (based on its pKa). It acts as a topical nasal decongestant and vasoconstrictor, most often used in dentistry. It has pharmacologic activity similar to that of Epinephrine but it is more stable than Epinephrine. Here it can, therefore, cause vasoconstriction.
Structure
Data?1676999913
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0015652 (Levonordefrin)


  Mrv0541 02241212482D          

 13 13  0  0  1  0            999 V2000
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
  6 11  1  0  0  0  0
  3 12  1  6  0  0  0
  2 13  1  1  0  0  0
M  END
Download

3D MOL for HMDB0015652 (Levonordefrin)

HMDB0015652
     RDKit          3D
Levonordefrin
 26 26  0  0  0  0  0  0  0  0999 V2000
   -3.4166    0.6668   -0.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1118   -0.1393   -0.1862 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2982   -1.1650    0.8199 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9475    0.7538    0.0432 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9520    1.6951   -1.0228 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3696    0.1333    0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6239   -1.2057    0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9315   -1.7059    0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0026   -0.8504    0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3036   -1.3843    0.1687 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7738    0.4875    0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8850    1.3454   -0.0227 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4904    0.9665    0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4916    1.0866    0.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3797    1.4839   -0.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2509    0.0101   -0.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0739   -0.6241   -1.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0560   -0.9166    1.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5726   -2.0828    0.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0740    1.3693    0.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7717    1.1255   -1.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1850   -1.9018    0.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0778   -2.7774    0.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1016   -0.7553    0.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6946    2.3363   -0.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3271    2.0484   -0.0614 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  6
  3 18  1  0
  3 19  1  0
  4 20  1  1
  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 HMDB0015652 (Levonordefrin)


  Mrv0541 02241212482D          

 13 13  0  0  1  0            999 V2000
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
  6 11  1  0  0  0  0
  3 12  1  6  0  0  0
  2 13  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0015652

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@H](N)[C@H](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/t5-,9-/m0/s1

> <INCHI_KEY>
GEFQWZLICWMTKF-CDUCUWFYSA-N

> <FORMULA>
C9H13NO3

> <MOLECULAR_WEIGHT>
183.2044

> <EXACT_MASS>
183.089543287

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
18.81379935913054

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(1R,2S)-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>
48.8745

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
levonordefrin

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0015652 (Levonordefrin)

HMDB0015652
     RDKit          3D
Levonordefrin
 26 26  0  0  0  0  0  0  0  0999 V2000
   -3.4166    0.6668   -0.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1118   -0.1393   -0.1862 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2982   -1.1650    0.8199 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9475    0.7538    0.0432 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9520    1.6951   -1.0228 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3696    0.1333    0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6239   -1.2057    0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9315   -1.7059    0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0026   -0.8504    0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3036   -1.3843    0.1687 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7738    0.4875    0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8850    1.3454   -0.0227 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4904    0.9665    0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4916    1.0866    0.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3797    1.4839   -0.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2509    0.0101   -0.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0739   -0.6241   -1.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0560   -0.9166    1.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5726   -2.0828    0.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0740    1.3693    0.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7717    1.1255   -1.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1850   -1.9018    0.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0778   -2.7774    0.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1016   -0.7553    0.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6946    2.3363   -0.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3271    2.0484   -0.0614 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  6
  3 18  1  0
  3 19  1  0
  4 20  1  1
  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 HMDB0015652 (Levonordefrin)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0       4.001  -2.310   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4   12                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    7                                                            
CONECT   11    6                                                            
CONECT   12    3                                                            
CONECT   13    2                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0015652 (Levonordefrin)

COMPND    HMDB0015652
HETATM    1  C1  UNL     1      -3.417   0.667  -0.199  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.112  -0.139  -0.186  1.00  0.00           C  
HETATM    3  N1  UNL     1      -2.298  -1.165   0.820  1.00  0.00           N  
HETATM    4  C3  UNL     1      -0.948   0.754   0.043  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.952   1.695  -1.023  1.00  0.00           O  
HETATM    6  C4  UNL     1       0.370   0.133   0.078  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.624  -1.206   0.172  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.932  -1.706   0.202  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.003  -0.850   0.136  1.00  0.00           C  
HETATM   10  O2  UNL     1       4.304  -1.384   0.169  1.00  0.00           O  
HETATM   11  C8  UNL     1       2.774   0.488   0.043  1.00  0.00           C  
HETATM   12  O3  UNL     1       3.885   1.345  -0.023  1.00  0.00           O  
HETATM   13  C9  UNL     1       1.490   0.967   0.014  1.00  0.00           C  
HETATM   14  H1  UNL     1      -3.492   1.087   0.847  1.00  0.00           H  
HETATM   15  H2  UNL     1      -3.380   1.484  -0.931  1.00  0.00           H  
HETATM   16  H3  UNL     1      -4.251   0.010  -0.433  1.00  0.00           H  
HETATM   17  H4  UNL     1      -2.074  -0.624  -1.204  1.00  0.00           H  
HETATM   18  H5  UNL     1      -3.056  -0.917   1.506  1.00  0.00           H  
HETATM   19  H6  UNL     1      -2.573  -2.083   0.384  1.00  0.00           H  
HETATM   20  H7  UNL     1      -1.074   1.369   0.953  1.00  0.00           H  
HETATM   21  H8  UNL     1      -0.772   1.125  -1.834  1.00  0.00           H  
HETATM   22  H9  UNL     1      -0.185  -1.902   0.221  1.00  0.00           H  
HETATM   23  H10 UNL     1       2.078  -2.777   0.277  1.00  0.00           H  
HETATM   24  H11 UNL     1       5.102  -0.755   0.121  1.00  0.00           H  
HETATM   25  H12 UNL     1       3.695   2.336  -0.092  1.00  0.00           H  
HETATM   26  H13 UNL     1       1.327   2.048  -0.061  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 HMDB0015652 (Levonordefrin)

C[C@H](N)[C@H](O)C1=CC(O)=C(O)C=C1
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INCHI for HMDB0015652 (Levonordefrin)

InChI=1S/C9H13NO3/c1-5(10)9(13)6-2-3-7(11)8(12)4-6/h2-5,9,11-13H,10H2,1H3/t5-,9-/m0/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
alpha-(1-Aminoethyl)-3,4-dihydroxybenzyl alcoholChEBI
alpha-MethylnorepinephrineChEBI
CorbadrinaChEBI
CorbadrineChEBI
CorbadrinumChEBI
IsoadrenalineChEBI
MethylnoradrenalineChEBI
alpha-MethylnoradrenalineKegg
Neo-cobefrinKegg
a-(1-Aminoethyl)-3,4-dihydroxybenzyl alcoholGenerator
Α-(1-aminoethyl)-3,4-dihydroxybenzyl alcoholGenerator
a-MethylnorepinephrineGenerator
Α-methylnorepinephrineGenerator
a-MethylnoradrenalineGenerator
Α-methylnoradrenalineGenerator
4-(2-Amino-1-hydroxypropyl)-1,2-benzenediol, (r*,r*)-isomerHMDB
4-(2-Amino-1-hydroxypropyl)-1,2-benzenediol, (r*,s*)-isomerHMDB
Neo cobefrinHMDB
Nordefrin hydrochloride, (r*,s*)-(+,-)-isomerHMDB
Nordefrin tartrate, (r*,s*), (r*,r*) isomerHMDB
3,4 DihydroxynorephedrineHMDB
Hydrochloride, nordefrinHMDB
NordefrinHMDB
Nordefrin hydrochlorideHMDB
Nordefrin tartrate, (r*,r*), (r*,r*) isomerHMDB
Nordefrin, (r*,s*)-isomerHMDB
alpha MethylnoradrenalineHMDB
alpha MethylnorepinephrineHMDB
4-(2-Amino-1-hydroxypropyl)-1,2-benzenediol hydrochloride, (r*,r*)-(+,-)-isomerHMDB
4-(2-Amino-1-hydroxypropyl)-1,2-benzenediol tartrate, (r*,r*), (r*,r*)-isomerHMDB
4-(2-Amino-1-hydroxypropyl)-1,2-benzenediol tartrate, (r*,s*), (r*,r*)-isomerHMDB
NeoCobefrinHMDB
Nordefrin hydrochloride, (r*,r*)-(+,-)-isomerHMDB
Nordefrin, (r*,r*)-isomerHMDB
3,4-DihydroxynorephedrineHMDB
4-(2-Amino-1-hydroxypropyl)-1,2-benzenediolHMDB
4-(2-Amino-1-hydroxypropyl)-1,2-benzenediol hydrochloride, (r*,s*)-(+-)-isomerHMDB
CobefrineHMDB
MethylnorepinephrineHMDB
NorephrineHMDB
LevonordefrinChEBI
Chemical FormulaC9H13NO3
Average Molecular Weight183.2044
Monoisotopic Molecular Weight183.089543287
IUPAC Name4-[(1R,2S)-2-amino-1-hydroxypropyl]benzene-1,2-diol
Traditional Namelevonordefrin
CAS Registry Number829-74-3
SMILES
C[C@H](N)[C@H](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/t5-,9-/m0/s1
InChI KeyGEFQWZLICWMTKF-CDUCUWFYSA-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
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
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
Polarizability18.81 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]+140.75631661259
DarkChem[M-H]-141.2331661259
DeepCCS[M+H]+150.82730932474
DeepCCS[M-H]-148.43230932474
DeepCCS[M-2H]-181.50630932474
DeepCCS[M+Na]+156.7430932474
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
LevonordefrinC[C@H](N)[C@H](O)C1=CC(O)=C(O)C=C13372.5Standard polar33892256
LevonordefrinC[C@H](N)[C@H](O)C1=CC(O)=C(O)C=C11868.4Standard non polar33892256
LevonordefrinC[C@H](N)[C@H](O)C1=CC(O)=C(O)C=C11957.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Levonordefrin,1TMS,isomer #1C[C@H](N)[C@H](O[Si](C)(C)C)C1=CC=C(O)C(O)=C11962.3Semi standard non polar33892256
Levonordefrin,1TMS,isomer #2C[C@H](N)[C@H](O)C1=CC=C(O)C(O[Si](C)(C)C)=C11883.4Semi standard non polar33892256
Levonordefrin,1TMS,isomer #3C[C@H](N)[C@H](O)C1=CC=C(O[Si](C)(C)C)C(O)=C11892.9Semi standard non polar33892256
Levonordefrin,1TMS,isomer #4C[C@H](N[Si](C)(C)C)[C@H](O)C1=CC=C(O)C(O)=C12042.5Semi standard non polar33892256
Levonordefrin,2TMS,isomer #1C[C@H](N)[C@H](O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(O)=C11888.2Semi standard non polar33892256
Levonordefrin,2TMS,isomer #2C[C@H](N)[C@H](O[Si](C)(C)C)C1=CC=C(O)C(O[Si](C)(C)C)=C11885.5Semi standard non polar33892256
Levonordefrin,2TMS,isomer #3C[C@H](N[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1=CC=C(O)C(O)=C11943.3Semi standard non polar33892256
Levonordefrin,2TMS,isomer #4C[C@H](N)[C@H](O)C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C11912.6Semi standard non polar33892256
Levonordefrin,2TMS,isomer #5C[C@H](N[Si](C)(C)C)[C@H](O)C1=CC=C(O)C(O[Si](C)(C)C)=C11926.3Semi standard non polar33892256
Levonordefrin,2TMS,isomer #6C[C@H](N[Si](C)(C)C)[C@H](O)C1=CC=C(O[Si](C)(C)C)C(O)=C11948.1Semi standard non polar33892256
Levonordefrin,2TMS,isomer #7C[C@@H]([C@H](O)C1=CC=C(O)C(O)=C1)N([Si](C)(C)C)[Si](C)(C)C2138.8Semi standard non polar33892256
Levonordefrin,3TMS,isomer #1C[C@H](N)[C@H](O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C11923.1Semi standard non polar33892256
Levonordefrin,3TMS,isomer #2C[C@H](N[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(O)=C11932.7Semi standard non polar33892256
Levonordefrin,3TMS,isomer #3C[C@H](N[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1=CC=C(O)C(O[Si](C)(C)C)=C11931.0Semi standard non polar33892256
Levonordefrin,3TMS,isomer #4C[C@@H]([C@H](O[Si](C)(C)C)C1=CC=C(O)C(O)=C1)N([Si](C)(C)C)[Si](C)(C)C2122.3Semi standard non polar33892256
Levonordefrin,3TMS,isomer #5C[C@H](N[Si](C)(C)C)[C@H](O)C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C11971.4Semi standard non polar33892256
Levonordefrin,3TMS,isomer #6C[C@@H]([C@H](O)C1=CC=C(O)C(O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C2075.2Semi standard non polar33892256
Levonordefrin,3TMS,isomer #7C[C@@H]([C@H](O)C1=CC=C(O[Si](C)(C)C)C(O)=C1)N([Si](C)(C)C)[Si](C)(C)C2110.2Semi standard non polar33892256
Levonordefrin,4TMS,isomer #1C[C@H](N[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C12003.8Semi standard non polar33892256
Levonordefrin,4TMS,isomer #1C[C@H](N[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C11978.8Standard non polar33892256
Levonordefrin,4TMS,isomer #1C[C@H](N[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C11963.3Standard polar33892256
Levonordefrin,4TMS,isomer #2C[C@@H]([C@H](O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(O)=C1)N([Si](C)(C)C)[Si](C)(C)C2183.6Semi standard non polar33892256
Levonordefrin,4TMS,isomer #2C[C@@H]([C@H](O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(O)=C1)N([Si](C)(C)C)[Si](C)(C)C2145.5Standard non polar33892256
Levonordefrin,4TMS,isomer #2C[C@@H]([C@H](O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(O)=C1)N([Si](C)(C)C)[Si](C)(C)C2058.5Standard polar33892256
Levonordefrin,4TMS,isomer #3C[C@@H]([C@H](O[Si](C)(C)C)C1=CC=C(O)C(O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C2167.0Semi standard non polar33892256
Levonordefrin,4TMS,isomer #3C[C@@H]([C@H](O[Si](C)(C)C)C1=CC=C(O)C(O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C2157.6Standard non polar33892256
Levonordefrin,4TMS,isomer #3C[C@@H]([C@H](O[Si](C)(C)C)C1=CC=C(O)C(O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C2092.3Standard polar33892256
Levonordefrin,4TMS,isomer #4C[C@@H]([C@H](O)C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C2149.0Semi standard non polar33892256
Levonordefrin,4TMS,isomer #4C[C@@H]([C@H](O)C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C2101.1Standard non polar33892256
Levonordefrin,4TMS,isomer #4C[C@@H]([C@H](O)C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C2213.8Standard polar33892256
Levonordefrin,5TMS,isomer #1C[C@@H]([C@H](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)C2280.5Semi standard non polar33892256
Levonordefrin,5TMS,isomer #1C[C@@H]([C@H](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)C2110.1Standard non polar33892256
Levonordefrin,5TMS,isomer #1C[C@@H]([C@H](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)C1979.7Standard polar33892256
Levonordefrin,1TBDMS,isomer #1C[C@H](N)[C@H](O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C(O)=C12198.9Semi standard non polar33892256
Levonordefrin,1TBDMS,isomer #2C[C@H](N)[C@H](O)C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C12136.0Semi standard non polar33892256
Levonordefrin,1TBDMS,isomer #3C[C@H](N)[C@H](O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C12160.3Semi standard non polar33892256
Levonordefrin,1TBDMS,isomer #4C[C@H](N[Si](C)(C)C(C)(C)C)[C@H](O)C1=CC=C(O)C(O)=C12269.9Semi standard non polar33892256
Levonordefrin,2TBDMS,isomer #1C[C@H](N)[C@H](O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C12393.0Semi standard non polar33892256
Levonordefrin,2TBDMS,isomer #2C[C@H](N)[C@H](O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C12381.0Semi standard non polar33892256
Levonordefrin,2TBDMS,isomer #3C[C@H](N[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C(O)=C12473.3Semi standard non polar33892256
Levonordefrin,2TBDMS,isomer #4C[C@H](N)[C@H](O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C12398.0Semi standard non polar33892256
Levonordefrin,2TBDMS,isomer #5C[C@H](N[Si](C)(C)C(C)(C)C)[C@H](O)C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C12461.1Semi standard non polar33892256
Levonordefrin,2TBDMS,isomer #6C[C@H](N[Si](C)(C)C(C)(C)C)[C@H](O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C12496.7Semi standard non polar33892256
Levonordefrin,2TBDMS,isomer #7C[C@@H]([C@H](O)C1=CC=C(O)C(O)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2578.4Semi standard non polar33892256
Levonordefrin,3TBDMS,isomer #1C[C@H](N)[C@H](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)=C12577.6Semi standard non polar33892256
Levonordefrin,3TBDMS,isomer #2C[C@H](N[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C12648.9Semi standard non polar33892256
Levonordefrin,3TBDMS,isomer #3C[C@H](N[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C12657.2Semi standard non polar33892256
Levonordefrin,3TBDMS,isomer #4C[C@@H]([C@H](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)C2805.4Semi standard non polar33892256
Levonordefrin,3TBDMS,isomer #5C[C@H](N[Si](C)(C)C(C)(C)C)[C@H](O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C12714.2Semi standard non polar33892256
Levonordefrin,3TBDMS,isomer #6C[C@@H]([C@H](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)C2825.4Semi standard non polar33892256
Levonordefrin,3TBDMS,isomer #7C[C@@H]([C@H](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)C2859.0Semi standard non polar33892256
Levonordefrin,4TBDMS,isomer #1C[C@H](N[Si](C)(C)C(C)(C)C)[C@H](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)=C12854.0Semi standard non polar33892256
Levonordefrin,4TBDMS,isomer #1C[C@H](N[Si](C)(C)C(C)(C)C)[C@H](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)=C12733.0Standard non polar33892256
Levonordefrin,4TBDMS,isomer #1C[C@H](N[Si](C)(C)C(C)(C)C)[C@H](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)=C12467.1Standard polar33892256
Levonordefrin,4TBDMS,isomer #2C[C@@H]([C@H](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)C3057.3Semi standard non polar33892256
Levonordefrin,4TBDMS,isomer #2C[C@@H]([C@H](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)C2897.2Standard non polar33892256
Levonordefrin,4TBDMS,isomer #2C[C@@H]([C@H](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)C2483.0Standard polar33892256
Levonordefrin,4TBDMS,isomer #3C[C@@H]([C@H](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)C3052.0Semi standard non polar33892256
Levonordefrin,4TBDMS,isomer #3C[C@@H]([C@H](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)C2921.7Standard non polar33892256
Levonordefrin,4TBDMS,isomer #3C[C@@H]([C@H](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)C2511.3Standard polar33892256
Levonordefrin,4TBDMS,isomer #4C[C@@H]([C@H](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)C3088.4Semi standard non polar33892256
Levonordefrin,4TBDMS,isomer #4C[C@@H]([C@H](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)C2879.9Standard non polar33892256
Levonordefrin,4TBDMS,isomer #4C[C@@H]([C@H](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)C2605.6Standard polar33892256
Levonordefrin,5TBDMS,isomer #1C[C@@H]([C@H](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)C3302.5Semi standard non polar33892256
Levonordefrin,5TBDMS,isomer #1C[C@@H]([C@H](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)C3009.2Standard non polar33892256
Levonordefrin,5TBDMS,isomer #1C[C@@H]([C@H](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)C2520.1Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Levonordefrin GC-MS (Non-derivatized) - 70eV, Positivesplash10-000f-9700000000-97a66276892b2b9a6d842017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Levonordefrin GC-MS (3 TMS) - 70eV, Positivesplash10-03di-4493000000-9bd4051e22d9ba1380502017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Levonordefrin 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 - Levonordefrin 10V, Positive-QTOFsplash10-0159-0900000000-bca9b4d25388d07c977f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Levonordefrin 20V, Positive-QTOFsplash10-014j-0900000000-5eda894ad9ec103325cf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Levonordefrin 40V, Positive-QTOFsplash10-0zfs-5900000000-2e7d4302e50276d6779d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Levonordefrin 10V, Negative-QTOFsplash10-001i-0900000000-f0b8ebb5e32926cf168e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Levonordefrin 20V, Negative-QTOFsplash10-01qi-0900000000-affe67c3772699b13b412016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Levonordefrin 40V, Negative-QTOFsplash10-0a4i-2900000000-98e0e5a67c5da93318912016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Levonordefrin 10V, Positive-QTOFsplash10-014i-0900000000-fb62819bff82a937e5bc2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Levonordefrin 20V, Positive-QTOFsplash10-00kb-2900000000-ef244b4a084824e097b12021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Levonordefrin 40V, Positive-QTOFsplash10-0uk9-9600000000-8e21565f2276bece257e2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Levonordefrin 10V, Negative-QTOFsplash10-01x0-0900000000-4d329ca34072b59eedd42021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Levonordefrin 20V, Negative-QTOFsplash10-00di-0900000000-f3d6884a1d9a0b402eb92021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Levonordefrin 40V, Negative-QTOFsplash10-0596-9800000000-0a42555edab27c646a522021-10-11Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB06707 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB06707 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB06707
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID144416
KEGG Compound IDC11768
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkCorbadrine
METLIN IDNot Available
PubChem Compound164739
PDB IDNot Available
ChEBI ID141146
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available

Enzymes

Enzyme Details
1. Alpha-1A adrenergic receptor
General function:
Involved in G-protein coupled receptor protein signaling pathway
Specific function:
This alpha-adrenergic receptor mediates its action by association with G proteins that activate a phosphatidylinositol- calcium second messenger system. Its effect is mediated by G(q) and G(11) proteins
Gene Name:
ADRA1A
Uniprot ID:
P35348
Molecular weight:
51486.0
References
  1. Jastak JT, Yagiela JA: Vasoconstrictors and local anesthesia: a review and rationale for use. J Am Dent Assoc. 1983 Oct;107(4):623-30. [PubMed:6355236 ]
  2. Hersh EV, Giannakopoulos H: Beta-adrenergic blocking agents and dental vasoconstrictors. Dent Clin North Am. 2010 Oct;54(4):687-96. doi: 10.1016/j.cden.2010.06.009. [PubMed:20831932 ]
  3. Yang HT, Endoh M: (+/-)-tamsulosin, an alpha 1A-adrenoceptor antagonist, inhibits the positive inotropic effect but not the accumulation of inositol phosphates in rabbit heart. Eur J Pharmacol. 1996 Oct 3;312(3):281-91. [PubMed:8894610 ]
  4. Haenisch B, Walstab J, Herberhold S, Bootz F, Tschaikin M, Ramseger R, Bonisch H: Alpha-adrenoceptor agonistic activity of oxymetazoline and xylometazoline. Fundam Clin Pharmacol. 2010 Dec;24(6):729-39. doi: 10.1111/j.1472-8206.2009.00805.x. [PubMed:20030735 ]

Transporters

Enzyme Details
1. Sodium-dependent noradrenaline transporter
General function:
Involved in neurotransmitter:sodium symporter activity
Specific function:
Amine transporter. Terminates the action of noradrenaline by its high affinity sodium-dependent reuptake into presynaptic terminals.
Gene Name:
SLC6A2
Uniprot ID:
P23975
Molecular weight:
69331.42
References
  1. Habecker BA, Willison BD, Shi X, Woodward WR: Chronic depolarization stimulates norepinephrine transporter expression via catecholamines. J Neurochem. 2006 May;97(4):1044-51. Epub 2006 Mar 29. [PubMed:16573647 ]
  2. Bonisch H, Bruss M: The norepinephrine transporter in physiology and disease. Handb Exp Pharmacol. 2006;(175):485-524. [PubMed:16722247 ]
  3. Mandela P, Ordway GA: KCl stimulation increases norepinephrine transporter function in PC12 cells. J Neurochem. 2006 Sep;98(5):1521-30. Epub 2006 Jul 31. [PubMed:16879714 ]
  4. Gutman DA, Owens MJ: Serotonin and norepinephrine transporter binding profile of SSRIs. Essent Psychopharmacol. 2006;7(1):35-41. [PubMed:16989291 ]
  5. Ksiazek P, Buraczynska K, Buraczynska M: Norepinephrine transporter gene (NET) polymorphism in patients with type 2 diabetes. Kidney Blood Press Res. 2006;29(6):338-43. Epub 2006 Nov 23. [PubMed:17124432 ]