Hmdb loader

Showing metabocard for Norepinephrine 3-sulfate (HMDB0240695)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2020-11-01 17:50:01 UTC
Update Date2022-03-07 03:18:20 UTC
HMDB IDHMDB0240695
Secondary Accession NumbersNone
Metabolite Identification
Common NameNorepinephrine 3-sulfate
DescriptionNorepinephrine 3-sulfate belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. Based on a literature review very few articles have been published on Norepinephrine 3-sulfate.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0240695 (Norepinephrine 3-sulfate)


  Mrv1652310061709102D          

 16 16  0  0  0  0            999 V2000
    1.4289   -0.0000    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
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  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
    0.7145    1.2375    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   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
   -0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    0.1105    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
   -1.4289    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  5  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  2  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  8  6  2  0  0  0  0
  9  4  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16 12  1  0  0  0  0
 16 13  2  0  0  0  0
 16 14  2  0  0  0  0
 16 15  1  0  0  0  0
M  END
Download

3D MOL for HMDB0240695 (Norepinephrine 3-sulfate)

HMDB0240695
     RDKit          3D
Norepinephrine 3-sulfate
 27 27  0  0  0  0  0  0  0  0999 V2000
   -3.8805   -0.4636    0.2586 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2348    0.5288   -0.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9535    1.0155   -0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4567    1.9864   -0.9466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8589    0.0377    0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9638   -1.3132    0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1445   -2.0984    0.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.5594    0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4849   -2.4013    0.5097 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5262   -0.1767    0.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7943    0.3140    0.6668 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7722    0.6631   -0.6687 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.9694    0.7250   -1.9184 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8368   -0.3974   -0.8705 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5409    2.1389   -0.4643 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4043    0.6085    0.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8900   -0.4574    0.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5869   -0.4413    1.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9768    1.3625   -0.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1800    0.0895   -1.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1304    1.5677    0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0409    2.7366   -0.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9607   -1.7207   -0.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0142   -3.1808    0.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3507   -3.3976    0.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3904    2.1353   -0.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5241    1.6982    0.3693 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
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  2  0
 12 15  1  0
 10 16  2  0
 16  5  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  4 22  1  0
  6 23  1  0
  7 24  1  0
  9 25  1  0
 15 26  1  0
 16 27  1  0
M  END
Download

3D SDF for HMDB0240695 (Norepinephrine 3-sulfate)


  Mrv1652310061709102D          

 16 16  0  0  0  0            999 V2000
    1.4289   -0.0000    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
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  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
    0.7145    1.2375    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   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
   -0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    0.1105    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
   -1.4289    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  5  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  2  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  8  6  2  0  0  0  0
  9  4  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16 12  1  0  0  0  0
 16 13  2  0  0  0  0
 16 14  2  0  0  0  0
 16 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0240695

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H11NO6S/c9-4-7(11)5-1-2-6(10)8(3-5)15-16(12,13)14/h1-3,7,10-11H,4,9H2,(H,12,13,14)

> <INCHI_KEY>
AXVWGBSBINEIHZ-UHFFFAOYSA-N

> <FORMULA>
C8H11NO6S

> <MOLECULAR_WEIGHT>
249.24

> <EXACT_MASS>
249.030708252

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
22.05417133607297

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[5-(2-amino-1-hydroxyethyl)-2-hydroxyphenyl]oxidanesulfonic acid

> <ALOGPS_LOGP>
-1.67

> <JCHEM_LOGP>
-0.9732838280361333

> <ALOGPS_LOGS>
-1.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.177561477306096

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.1818150985148455

> <JCHEM_PKA_STRONGEST_BASIC>
9.081432383339097

> <JCHEM_POLAR_SURFACE_AREA>
130.07999999999998

> <JCHEM_REFRACTIVITY>
54.4475

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[5-(2-amino-1-hydroxyethyl)-2-hydroxyphenyl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0240695 (Norepinephrine 3-sulfate)

HMDB0240695
     RDKit          3D
Norepinephrine 3-sulfate
 27 27  0  0  0  0  0  0  0  0999 V2000
   -3.8805   -0.4636    0.2586 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2348    0.5288   -0.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9535    1.0155   -0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4567    1.9864   -0.9466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8589    0.0377    0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9638   -1.3132    0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1445   -2.0984    0.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.5594    0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4849   -2.4013    0.5097 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5262   -0.1767    0.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7943    0.3140    0.6668 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7722    0.6631   -0.6687 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.9694    0.7250   -1.9184 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8368   -0.3974   -0.8705 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5409    2.1389   -0.4643 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4043    0.6085    0.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8900   -0.4574    0.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5869   -0.4413    1.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9768    1.3625   -0.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1800    0.0895   -1.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1304    1.5677    0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0409    2.7366   -0.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9607   -1.7207   -0.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0142   -3.1808    0.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3507   -3.3976    0.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3904    2.1353   -0.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5241    1.6982    0.3693 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
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  2  0
 12 15  1  0
 10 16  2  0
 16  5  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  4 22  1  0
  6 23  1  0
  7 24  1  0
  9 25  1  0
 15 26  1  0
 16 27  1  0
M  END
Download

PDB for HMDB0240695 (Norepinephrine 3-sulfate)

HEADER    PROTEIN                                 06-OCT-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-OCT-17         0                                  
HETATM    1  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   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       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       2.667  -4.620   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -4.001   0.770   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -3.437   2.874   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -1.897   0.206   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   16  S   UNK     0      -2.667   1.540   0.000  0.00  0.00           S+0
CONECT    1    2    5                                                       
CONECT    2    1    6                                                       
CONECT    3    5    8                                                       
CONECT    4    7    9                                                       
CONECT    5    1    3    7                                                  
CONECT    6    2    8   10                                                  
CONECT    7    4    5   11                                                  
CONECT    8    3    6   15                                                  
CONECT    9    4                                                            
CONECT   10    6                                                            
CONECT   11    7                                                            
CONECT   12   16                                                            
CONECT   13   16                                                            
CONECT   14   16                                                            
CONECT   15    8   16                                                       
CONECT   16   12   13   14   15                                             
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END
Download

3D PDB for HMDB0240695 (Norepinephrine 3-sulfate)

COMPND    HMDB0240695
HETATM    1  N1  UNL     1      -3.881  -0.464   0.259  1.00  0.00           N  
HETATM    2  C1  UNL     1      -3.235   0.529  -0.578  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.953   1.016  -0.038  1.00  0.00           C  
HETATM    4  O1  UNL     1      -1.457   1.986  -0.947  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.859   0.038   0.088  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.964  -1.313   0.017  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.144  -2.098   0.158  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.389  -1.559   0.373  1.00  0.00           C  
HETATM    9  O2  UNL     1       2.485  -2.401   0.510  1.00  0.00           O  
HETATM   10  C7  UNL     1       1.526  -0.177   0.450  1.00  0.00           C  
HETATM   11  O3  UNL     1       2.794   0.314   0.667  1.00  0.00           O  
HETATM   12  S1  UNL     1       3.772   0.663  -0.669  1.00  0.00           S  
HETATM   13  O4  UNL     1       2.969   0.725  -1.918  1.00  0.00           O  
HETATM   14  O5  UNL     1       4.837  -0.397  -0.871  1.00  0.00           O  
HETATM   15  O6  UNL     1       4.541   2.139  -0.464  1.00  0.00           O  
HETATM   16  C8  UNL     1       0.404   0.608   0.307  1.00  0.00           C  
HETATM   17  H1  UNL     1      -4.890  -0.457   0.082  1.00  0.00           H  
HETATM   18  H2  UNL     1      -3.587  -0.441   1.241  1.00  0.00           H  
HETATM   19  H3  UNL     1      -3.977   1.362  -0.675  1.00  0.00           H  
HETATM   20  H4  UNL     1      -3.180   0.089  -1.595  1.00  0.00           H  
HETATM   21  H5  UNL     1      -2.130   1.568   0.900  1.00  0.00           H  
HETATM   22  H6  UNL     1      -1.041   2.737  -0.478  1.00  0.00           H  
HETATM   23  H7  UNL     1      -1.961  -1.721  -0.157  1.00  0.00           H  
HETATM   24  H8  UNL     1      -0.014  -3.181   0.090  1.00  0.00           H  
HETATM   25  H9  UNL     1       2.351  -3.398   0.449  1.00  0.00           H  
HETATM   26  H10 UNL     1       5.390   2.135  -0.989  1.00  0.00           H  
HETATM   27  H11 UNL     1       0.524   1.698   0.369  1.00  0.00           H  
CONECT    1    2   17   18
CONECT    2    3   19   20
CONECT    3    4    5   21
CONECT    4   22
CONECT    5    6    6   16
CONECT    6    7   23
CONECT    7    8    8   24
CONECT    8    9   10
CONECT    9   25
CONECT   10   11   16   16
CONECT   11   12
CONECT   12   13   13   14   14
CONECT   12   15
CONECT   15   26
CONECT   16   27
END
Download

SMILES for HMDB0240695 (Norepinephrine 3-sulfate)

NCC(O)C1=CC(OS(O)(=O)=O)=C(O)C=C1
Download

INCHI for HMDB0240695 (Norepinephrine 3-sulfate)

InChI=1S/C8H11NO6S/c9-4-7(11)5-1-2-6(10)8(3-5)15-16(12,13)14/h1-3,7,10-11H,4,9H2,(H,12,13,14)
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Norepinephrine 3-sulfuric acidGenerator
Norepinephrine 3-sulphateGenerator
Norepinephrine 3-sulphuric acidGenerator
[5-(2-Amino-1-hydroxyethyl)-2-hydroxyphenyl]oxidanesulfonateHMDB
[5-(2-Amino-1-hydroxyethyl)-2-hydroxyphenyl]oxidanesulphonateHMDB
[5-(2-Amino-1-hydroxyethyl)-2-hydroxyphenyl]oxidanesulphonic acidHMDB
Chemical FormulaC8H11NO6S
Average Molecular Weight249.24
Monoisotopic Molecular Weight249.030708252
IUPAC Name[5-(2-amino-1-hydroxyethyl)-2-hydroxyphenyl]oxidanesulfonic acid
Traditional Name[5-(2-amino-1-hydroxyethyl)-2-hydroxyphenyl]oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
NCC(O)C1=CC(OS(O)(=O)=O)=C(O)C=C1
InChI Identifier
InChI=1S/C8H11NO6S/c9-4-7(11)5-1-2-6(10)8(3-5)15-16(12,13)14/h1-3,7,10-11H,4,9H2,(H,12,13,14)
InChI KeyAXVWGBSBINEIHZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic sulfuric acids and derivatives
Sub ClassArylsulfates
Direct ParentPhenylsulfates
Alternative Parents
Substituents
  • Phenylsulfate
  • Phenoxy compound
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Aralkylamine
  • Monocyclic benzene moiety
  • Benzenoid
  • Sulfuric acid ester
  • Sulfate-ester
  • Sulfuric acid monoester
  • 1,2-aminoalcohol
  • Secondary alcohol
  • Organic nitrogen compound
  • Aromatic alcohol
  • Primary amine
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Organic oxygen compound
  • Amine
  • Alcohol
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
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
logP-1.7ALOGPS
logP-0.97ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)-2.2ChemAxon
pKa (Strongest Basic)9.08ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area130.08 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity54.45 m³·mol⁻¹ChemAxon
Polarizability22.05 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+158.63230932474
DeepCCS[M-H]-156.27430932474
DeepCCS[M-2H]-189.22630932474
DeepCCS[M+Na]+164.72630932474
AllCCS[M+H]+154.632859911
AllCCS[M+H-H2O]+151.132859911
AllCCS[M+NH4]+157.932859911
AllCCS[M+Na]+158.832859911
AllCCS[M-H]-147.132859911
AllCCS[M+Na-2H]-147.532859911
AllCCS[M+HCOO]-148.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Norepinephrine 3-sulfateNCC(O)C1=CC(OS(O)(=O)=O)=C(O)C=C13832.9Standard polar33892256
Norepinephrine 3-sulfateNCC(O)C1=CC(OS(O)(=O)=O)=C(O)C=C12170.3Standard non polar33892256
Norepinephrine 3-sulfateNCC(O)C1=CC(OS(O)(=O)=O)=C(O)C=C12291.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Norepinephrine 3-sulfate,1TMS,isomer #1C[Si](C)(C)OC(CN)C1=CC=C(O)C(OS(=O)(=O)O)=C12234.3Semi standard non polar33892256
Norepinephrine 3-sulfate,1TMS,isomer #2C[Si](C)(C)OC1=CC=C(C(O)CN)C=C1OS(=O)(=O)O2293.0Semi standard non polar33892256
Norepinephrine 3-sulfate,1TMS,isomer #3C[Si](C)(C)OS(=O)(=O)OC1=CC(C(O)CN)=CC=C1O2297.0Semi standard non polar33892256
Norepinephrine 3-sulfate,1TMS,isomer #4C[Si](C)(C)NCC(O)C1=CC=C(O)C(OS(=O)(=O)O)=C12407.1Semi standard non polar33892256
Norepinephrine 3-sulfate,2TMS,isomer #1C[Si](C)(C)OC1=CC=C(C(CN)O[Si](C)(C)C)C=C1OS(=O)(=O)O2223.5Semi standard non polar33892256
Norepinephrine 3-sulfate,2TMS,isomer #2C[Si](C)(C)OC(CN)C1=CC=C(O)C(OS(=O)(=O)O[Si](C)(C)C)=C12211.1Semi standard non polar33892256
Norepinephrine 3-sulfate,2TMS,isomer #3C[Si](C)(C)NCC(O[Si](C)(C)C)C1=CC=C(O)C(OS(=O)(=O)O)=C12267.2Semi standard non polar33892256
Norepinephrine 3-sulfate,2TMS,isomer #4C[Si](C)(C)OC1=CC=C(C(O)CN)C=C1OS(=O)(=O)O[Si](C)(C)C2302.2Semi standard non polar33892256
Norepinephrine 3-sulfate,2TMS,isomer #5C[Si](C)(C)NCC(O)C1=CC=C(O[Si](C)(C)C)C(OS(=O)(=O)O)=C12358.0Semi standard non polar33892256
Norepinephrine 3-sulfate,2TMS,isomer #6C[Si](C)(C)NCC(O)C1=CC=C(O)C(OS(=O)(=O)O[Si](C)(C)C)=C12360.8Semi standard non polar33892256
Norepinephrine 3-sulfate,2TMS,isomer #7C[Si](C)(C)N(CC(O)C1=CC=C(O)C(OS(=O)(=O)O)=C1)[Si](C)(C)C2521.0Semi standard non polar33892256
Norepinephrine 3-sulfate,3TMS,isomer #1C[Si](C)(C)OC1=CC=C(C(CN)O[Si](C)(C)C)C=C1OS(=O)(=O)O[Si](C)(C)C2236.2Semi standard non polar33892256
Norepinephrine 3-sulfate,3TMS,isomer #1C[Si](C)(C)OC1=CC=C(C(CN)O[Si](C)(C)C)C=C1OS(=O)(=O)O[Si](C)(C)C2466.4Standard non polar33892256
Norepinephrine 3-sulfate,3TMS,isomer #1C[Si](C)(C)OC1=CC=C(C(CN)O[Si](C)(C)C)C=C1OS(=O)(=O)O[Si](C)(C)C3136.6Standard polar33892256
Norepinephrine 3-sulfate,3TMS,isomer #2C[Si](C)(C)NCC(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(OS(=O)(=O)O)=C12265.0Semi standard non polar33892256
Norepinephrine 3-sulfate,3TMS,isomer #2C[Si](C)(C)NCC(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(OS(=O)(=O)O)=C12516.7Standard non polar33892256
Norepinephrine 3-sulfate,3TMS,isomer #2C[Si](C)(C)NCC(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(OS(=O)(=O)O)=C12987.7Standard polar33892256
Norepinephrine 3-sulfate,3TMS,isomer #3C[Si](C)(C)NCC(O[Si](C)(C)C)C1=CC=C(O)C(OS(=O)(=O)O[Si](C)(C)C)=C12255.8Semi standard non polar33892256
Norepinephrine 3-sulfate,3TMS,isomer #3C[Si](C)(C)NCC(O[Si](C)(C)C)C1=CC=C(O)C(OS(=O)(=O)O[Si](C)(C)C)=C12553.0Standard non polar33892256
Norepinephrine 3-sulfate,3TMS,isomer #3C[Si](C)(C)NCC(O[Si](C)(C)C)C1=CC=C(O)C(OS(=O)(=O)O[Si](C)(C)C)=C13052.0Standard polar33892256
Norepinephrine 3-sulfate,3TMS,isomer #4C[Si](C)(C)OC(CN([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(O)C(OS(=O)(=O)O)=C12460.7Semi standard non polar33892256
Norepinephrine 3-sulfate,3TMS,isomer #4C[Si](C)(C)OC(CN([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(O)C(OS(=O)(=O)O)=C12662.6Standard non polar33892256
Norepinephrine 3-sulfate,3TMS,isomer #4C[Si](C)(C)OC(CN([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(O)C(OS(=O)(=O)O)=C13173.7Standard polar33892256
Norepinephrine 3-sulfate,3TMS,isomer #5C[Si](C)(C)NCC(O)C1=CC=C(O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)=C12348.8Semi standard non polar33892256
Norepinephrine 3-sulfate,3TMS,isomer #5C[Si](C)(C)NCC(O)C1=CC=C(O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)=C12521.9Standard non polar33892256
Norepinephrine 3-sulfate,3TMS,isomer #5C[Si](C)(C)NCC(O)C1=CC=C(O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)=C13099.8Standard polar33892256
Norepinephrine 3-sulfate,3TMS,isomer #6C[Si](C)(C)OC1=CC=C(C(O)CN([Si](C)(C)C)[Si](C)(C)C)C=C1OS(=O)(=O)O2510.5Semi standard non polar33892256
Norepinephrine 3-sulfate,3TMS,isomer #6C[Si](C)(C)OC1=CC=C(C(O)CN([Si](C)(C)C)[Si](C)(C)C)C=C1OS(=O)(=O)O2661.2Standard non polar33892256
Norepinephrine 3-sulfate,3TMS,isomer #6C[Si](C)(C)OC1=CC=C(C(O)CN([Si](C)(C)C)[Si](C)(C)C)C=C1OS(=O)(=O)O3200.1Standard polar33892256
Norepinephrine 3-sulfate,3TMS,isomer #7C[Si](C)(C)OS(=O)(=O)OC1=CC(C(O)CN([Si](C)(C)C)[Si](C)(C)C)=CC=C1O2483.8Semi standard non polar33892256
Norepinephrine 3-sulfate,3TMS,isomer #7C[Si](C)(C)OS(=O)(=O)OC1=CC(C(O)CN([Si](C)(C)C)[Si](C)(C)C)=CC=C1O2712.4Standard non polar33892256
Norepinephrine 3-sulfate,3TMS,isomer #7C[Si](C)(C)OS(=O)(=O)OC1=CC(C(O)CN([Si](C)(C)C)[Si](C)(C)C)=CC=C1O3206.0Standard polar33892256
Norepinephrine 3-sulfate,4TMS,isomer #1C[Si](C)(C)NCC(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)=C12277.4Semi standard non polar33892256
Norepinephrine 3-sulfate,4TMS,isomer #1C[Si](C)(C)NCC(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)=C12605.6Standard non polar33892256
Norepinephrine 3-sulfate,4TMS,isomer #1C[Si](C)(C)NCC(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)=C12831.2Standard polar33892256
Norepinephrine 3-sulfate,4TMS,isomer #2C[Si](C)(C)OC1=CC=C(C(CN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C=C1OS(=O)(=O)O2464.1Semi standard non polar33892256
Norepinephrine 3-sulfate,4TMS,isomer #2C[Si](C)(C)OC1=CC=C(C(CN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C=C1OS(=O)(=O)O2703.5Standard non polar33892256
Norepinephrine 3-sulfate,4TMS,isomer #2C[Si](C)(C)OC1=CC=C(C(CN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C=C1OS(=O)(=O)O2866.8Standard polar33892256
Norepinephrine 3-sulfate,4TMS,isomer #3C[Si](C)(C)OC(CN([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(O)C(OS(=O)(=O)O[Si](C)(C)C)=C12445.5Semi standard non polar33892256
Norepinephrine 3-sulfate,4TMS,isomer #3C[Si](C)(C)OC(CN([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(O)C(OS(=O)(=O)O[Si](C)(C)C)=C12761.3Standard non polar33892256
Norepinephrine 3-sulfate,4TMS,isomer #3C[Si](C)(C)OC(CN([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(O)C(OS(=O)(=O)O[Si](C)(C)C)=C12965.2Standard polar33892256
Norepinephrine 3-sulfate,4TMS,isomer #4C[Si](C)(C)OC1=CC=C(C(O)CN([Si](C)(C)C)[Si](C)(C)C)C=C1OS(=O)(=O)O[Si](C)(C)C2496.8Semi standard non polar33892256
Norepinephrine 3-sulfate,4TMS,isomer #4C[Si](C)(C)OC1=CC=C(C(O)CN([Si](C)(C)C)[Si](C)(C)C)C=C1OS(=O)(=O)O[Si](C)(C)C2760.6Standard non polar33892256
Norepinephrine 3-sulfate,4TMS,isomer #4C[Si](C)(C)OC1=CC=C(C(O)CN([Si](C)(C)C)[Si](C)(C)C)C=C1OS(=O)(=O)O[Si](C)(C)C2999.9Standard polar33892256
Norepinephrine 3-sulfate,5TMS,isomer #1C[Si](C)(C)OC1=CC=C(C(CN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C=C1OS(=O)(=O)O[Si](C)(C)C2500.2Semi standard non polar33892256
Norepinephrine 3-sulfate,5TMS,isomer #1C[Si](C)(C)OC1=CC=C(C(CN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C=C1OS(=O)(=O)O[Si](C)(C)C2791.0Standard non polar33892256
Norepinephrine 3-sulfate,5TMS,isomer #1C[Si](C)(C)OC1=CC=C(C(CN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C=C1OS(=O)(=O)O[Si](C)(C)C2769.3Standard polar33892256
Norepinephrine 3-sulfate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(CN)C1=CC=C(O)C(OS(=O)(=O)O)=C12481.8Semi standard non polar33892256
Norepinephrine 3-sulfate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC=C(C(O)CN)C=C1OS(=O)(=O)O2531.5Semi standard non polar33892256
Norepinephrine 3-sulfate,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC(C(O)CN)=CC=C1O2516.9Semi standard non polar33892256
Norepinephrine 3-sulfate,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)NCC(O)C1=CC=C(O)C(OS(=O)(=O)O)=C12657.4Semi standard non polar33892256
Norepinephrine 3-sulfate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C(C(CN)O[Si](C)(C)C(C)(C)C)C=C1OS(=O)(=O)O2717.8Semi standard non polar33892256
Norepinephrine 3-sulfate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(CN)C1=CC=C(O)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C12693.4Semi standard non polar33892256
Norepinephrine 3-sulfate,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NCC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C(OS(=O)(=O)O)=C12799.2Semi standard non polar33892256
Norepinephrine 3-sulfate,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=CC=C(C(O)CN)C=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C2759.7Semi standard non polar33892256
Norepinephrine 3-sulfate,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)NCC(O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O)=C12864.9Semi standard non polar33892256
Norepinephrine 3-sulfate,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)NCC(O)C1=CC=C(O)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C12866.2Semi standard non polar33892256
Norepinephrine 3-sulfate,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)N(CC(O)C1=CC=C(O)C(OS(=O)(=O)O)=C1)[Si](C)(C)C(C)(C)C2995.9Semi standard non polar33892256
Norepinephrine 3-sulfate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C(C(CN)O[Si](C)(C)C(C)(C)C)C=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C2939.6Semi standard non polar33892256
Norepinephrine 3-sulfate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C(C(CN)O[Si](C)(C)C(C)(C)C)C=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C3228.5Standard non polar33892256
Norepinephrine 3-sulfate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C(C(CN)O[Si](C)(C)C(C)(C)C)C=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C3278.0Standard polar33892256
Norepinephrine 3-sulfate,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O)=C12988.4Semi standard non polar33892256
Norepinephrine 3-sulfate,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O)=C13274.2Standard non polar33892256
Norepinephrine 3-sulfate,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O)=C13204.4Standard polar33892256
Norepinephrine 3-sulfate,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NCC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C12980.0Semi standard non polar33892256
Norepinephrine 3-sulfate,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NCC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C13329.1Standard non polar33892256
Norepinephrine 3-sulfate,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NCC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C13232.7Standard polar33892256
Norepinephrine 3-sulfate,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(O)C(OS(=O)(=O)O)=C13211.2Semi standard non polar33892256
Norepinephrine 3-sulfate,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(O)C(OS(=O)(=O)O)=C13388.7Standard non polar33892256
Norepinephrine 3-sulfate,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(O)C(OS(=O)(=O)O)=C13297.4Standard polar33892256
Norepinephrine 3-sulfate,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)NCC(O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C13074.4Semi standard non polar33892256
Norepinephrine 3-sulfate,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)NCC(O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C13289.7Standard non polar33892256
Norepinephrine 3-sulfate,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)NCC(O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C13274.2Standard polar33892256
Norepinephrine 3-sulfate,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1=CC=C(C(O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1OS(=O)(=O)O3231.0Semi standard non polar33892256
Norepinephrine 3-sulfate,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1=CC=C(C(O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1OS(=O)(=O)O3376.8Standard non polar33892256
Norepinephrine 3-sulfate,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1=CC=C(C(O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1OS(=O)(=O)O3330.6Standard polar33892256
Norepinephrine 3-sulfate,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC(C(O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O3200.3Semi standard non polar33892256
Norepinephrine 3-sulfate,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC(C(O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O3420.9Standard non polar33892256
Norepinephrine 3-sulfate,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC(C(O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O3315.6Standard polar33892256
Norepinephrine 3-sulfate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C13185.0Semi standard non polar33892256
Norepinephrine 3-sulfate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C13592.4Standard non polar33892256
Norepinephrine 3-sulfate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C13119.3Standard polar33892256
Norepinephrine 3-sulfate,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC=C(C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C1OS(=O)(=O)O3399.9Semi standard non polar33892256
Norepinephrine 3-sulfate,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC=C(C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C1OS(=O)(=O)O3646.2Standard non polar33892256
Norepinephrine 3-sulfate,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC=C(C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C1OS(=O)(=O)O3130.0Standard polar33892256
Norepinephrine 3-sulfate,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(O)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C13353.6Semi standard non polar33892256
Norepinephrine 3-sulfate,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(O)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C13733.9Standard non polar33892256
Norepinephrine 3-sulfate,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(O)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C13188.7Standard polar33892256
Norepinephrine 3-sulfate,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=CC=C(C(O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C3428.4Semi standard non polar33892256
Norepinephrine 3-sulfate,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=CC=C(C(O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C3705.8Standard non polar33892256
Norepinephrine 3-sulfate,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=CC=C(C(O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C3222.2Standard polar33892256
Norepinephrine 3-sulfate,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C(C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C3566.9Semi standard non polar33892256
Norepinephrine 3-sulfate,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C(C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C3961.6Standard non polar33892256
Norepinephrine 3-sulfate,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C(C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C3123.0Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - [5-(2-amino-1-hydroxyethyl)-2-hydroxyphenyl]oxidanesulfonic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9540000000-a180bc7f8d5eea1d27202018-04-09Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - [5-(2-amino-1-hydroxyethyl)-2-hydroxyphenyl]oxidanesulfonic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - [5-(2-amino-1-hydroxyethyl)-2-hydroxyphenyl]oxidanesulfonic acid 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 - Norepinephrine 3-sulfate 10V, Positive-QTOFsplash10-0f89-0090000000-b865aac61e0132436aad2018-04-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Norepinephrine 3-sulfate 20V, Positive-QTOFsplash10-0uyi-0490000000-bd05ae48ad138000ef922018-04-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Norepinephrine 3-sulfate 40V, Positive-QTOFsplash10-0w30-9710000000-bd1e8fe36b1c9dfa00742018-04-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Norepinephrine 3-sulfate 10V, Negative-QTOFsplash10-0002-0090000000-27919d250bf0d0562b0e2018-04-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Norepinephrine 3-sulfate 20V, Negative-QTOFsplash10-0uxr-0950000000-5282a3ae4d9c13e550a52018-04-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Norepinephrine 3-sulfate 40V, Negative-QTOFsplash10-0pc0-4900000000-9615b095d8100e86ecfc2018-04-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Norepinephrine 3-sulfate 10V, Positive-QTOFsplash10-0ue9-0590000000-5f7c8f4a11a534c3a2e62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Norepinephrine 3-sulfate 20V, Positive-QTOFsplash10-0udi-0920000000-56536f223214b0e507262021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Norepinephrine 3-sulfate 40V, Positive-QTOFsplash10-001i-4900000000-c809b03bd71cf859d7a82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Norepinephrine 3-sulfate 10V, Negative-QTOFsplash10-0002-0090000000-af6c79b004fb10e294762021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Norepinephrine 3-sulfate 20V, Negative-QTOFsplash10-0f7k-1190000000-53b5232cb442af7cecfe2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Norepinephrine 3-sulfate 40V, Negative-QTOFsplash10-0002-9350000000-4f7c844b358e4b2c75312021-09-22Wishart 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
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID8258932
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10083394
PDB IDNot Available
ChEBI IDNot Available
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