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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:29:48 UTC

Update Date

2021-09-26 23:04:07 UTC

HMDB ID

HMDB0251857

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Epinephrine sulfoconjugate

Description

Epinephrine sulfoconjugate, also known as epinephrine-3-O-sulfate or L-epinephrine (sulfuric acid), 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 a small amount of articles have been published on Epinephrine sulfoconjugate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Epinephrine sulfoconjugate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Epinephrine sulfoconjugate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0251857
     RDKit          3D
Epinephrine sulfoconjugate
 30 30  0  0  0  0  0  0  0  0999 V2000
    4.5061    0.4907    0.9604 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0059    0.5519   -0.3758 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5851    0.5642   -0.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9182   -0.7111   -0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1955   -1.0009    1.1943 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4405   -0.6171   -0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1509    0.4303   -0.9375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5367    0.5041   -1.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3497   -0.4728   -0.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7330   -0.3389   -0.6631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7155    0.4751    0.4416 S   0  0  0  0  0  6  0  0  0  0  0  0
   -6.1225   -0.0237    0.2424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3472    0.1225    1.8739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6283    2.1398    0.2908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7793   -1.5284    0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5908   -2.5072    0.7121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3967   -1.5807    0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6130    0.7111    0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4568   -0.5142    1.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0813    1.2842    1.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3986    1.3794   -0.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3702    0.7321   -1.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1367    1.4414   -0.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2425   -1.5814   -0.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0610   -0.1919    1.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4262    1.2380   -1.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9648    1.3573   -1.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5605    2.4791    0.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5873   -2.4220    0.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0254   -2.4109    0.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
  9 15  1  0
 15 16  1  0
 15 17  2  0
 17  6  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  5 25  1  0
  7 26  1  0
  8 27  1  0
 14 28  1  0
 16 29  1  0
 17 30  1  0
M  END

  Mrv1652309112111302D          

 17 17  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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   -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 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.9355    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
    1.4289    2.4750    0.0000 O   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  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
  7 16  1  0  0  0  0
  4 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251857

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H13NO6S/c1-10-5-8(12)6-2-3-9(7(11)4-6)16-17(13,14)15/h2-4,8,10-12H,5H2,1H3,(H,13,14,15)

> <INCHI_KEY>
AELFRHHZGTVYGJ-UHFFFAOYSA-N

> <FORMULA>
C9H13NO6S

> <MOLECULAR_WEIGHT>
263.26

> <EXACT_MASS>
263.046358317

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
24.250135208721662

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{2-hydroxy-4-[1-hydroxy-2-(methylamino)ethyl]phenyl}oxidanesulfonic acid

> <ALOGPS_LOGP>
-1.62

> <JCHEM_LOGP>
-0.7496072194788852

> <ALOGPS_LOGS>
-2.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.132098057402178

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.253210868798493

> <JCHEM_PKA_STRONGEST_BASIC>
9.247749528459398

> <JCHEM_POLAR_SURFACE_AREA>
116.09

> <JCHEM_REFRACTIVITY>
59.222100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{2-hydroxy-4-[1-hydroxy-2-(methylamino)ethyl]phenyl}oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251857
     RDKit          3D
Epinephrine sulfoconjugate
 30 30  0  0  0  0  0  0  0  0999 V2000
    4.5061    0.4907    0.9604 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0059    0.5519   -0.3758 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5851    0.5642   -0.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9182   -0.7111   -0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1955   -1.0009    1.1943 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4405   -0.6171   -0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1509    0.4303   -0.9375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5367    0.5041   -1.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3497   -0.4728   -0.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7330   -0.3389   -0.6631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7155    0.4751    0.4416 S   0  0  0  0  0  6  0  0  0  0  0  0
   -6.1225   -0.0237    0.2424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3472    0.1225    1.8739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6283    2.1398    0.2908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7793   -1.5284    0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5908   -2.5072    0.7121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3967   -1.5807    0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6130    0.7111    0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4568   -0.5142    1.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0813    1.2842    1.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3986    1.3794   -0.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3702    0.7321   -1.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1367    1.4414   -0.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2425   -1.5814   -0.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0610   -0.1919    1.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4262    1.2380   -1.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9648    1.3573   -1.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5605    2.4791    0.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5873   -2.4220    0.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0254   -2.4109    0.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
  9 15  1  0
 15 16  1  0
 15 17  2  0
 17  6  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  5 25  1  0
  7 26  1  0
  8 27  1  0
 14 28  1  0
 16 29  1  0
 17 30  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       0.000   6.160   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   12  S   UNK     0       2.667  -3.080   0.000  0.00  0.00           S+0
HETATM   13  O   UNK     0       4.001  -3.850   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       1.897  -4.414   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       3.437  -1.746   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   17                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   16                                                  
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
CONECT   11    8   12                                                       
CONECT   12   11   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12                                                            
CONECT   16    7                                                            
CONECT   17    4                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

COMPND    HMDB0251857
HETATM    1  C1  UNL     1       4.506   0.491   0.960  1.00  0.00           C  
HETATM    2  N1  UNL     1       4.006   0.552  -0.376  1.00  0.00           N  
HETATM    3  C2  UNL     1       2.585   0.564  -0.516  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.918  -0.711  -0.138  1.00  0.00           C  
HETATM    5  O1  UNL     1       2.196  -1.001   1.194  1.00  0.00           O  
HETATM    6  C4  UNL     1       0.440  -0.617  -0.270  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.151   0.430  -0.937  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.537   0.504  -1.057  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.350  -0.473  -0.508  1.00  0.00           C  
HETATM   10  O2  UNL     1      -3.733  -0.339  -0.663  1.00  0.00           O  
HETATM   11  S1  UNL     1      -4.716   0.475   0.442  1.00  0.00           S  
HETATM   12  O3  UNL     1      -6.122  -0.024   0.242  1.00  0.00           O  
HETATM   13  O4  UNL     1      -4.347   0.122   1.874  1.00  0.00           O  
HETATM   14  O5  UNL     1      -4.628   2.140   0.291  1.00  0.00           O  
HETATM   15  C8  UNL     1      -1.779  -1.528   0.163  1.00  0.00           C  
HETATM   16  O6  UNL     1      -2.591  -2.507   0.712  1.00  0.00           O  
HETATM   17  C9  UNL     1      -0.397  -1.581   0.269  1.00  0.00           C  
HETATM   18  H1  UNL     1       5.613   0.711   0.895  1.00  0.00           H  
HETATM   19  H2  UNL     1       4.457  -0.514   1.424  1.00  0.00           H  
HETATM   20  H3  UNL     1       4.081   1.284   1.620  1.00  0.00           H  
HETATM   21  H4  UNL     1       4.399   1.379  -0.876  1.00  0.00           H  
HETATM   22  H5  UNL     1       2.370   0.732  -1.613  1.00  0.00           H  
HETATM   23  H6  UNL     1       2.137   1.441  -0.010  1.00  0.00           H  
HETATM   24  H7  UNL     1       2.243  -1.581  -0.745  1.00  0.00           H  
HETATM   25  H8  UNL     1       2.061  -0.192   1.771  1.00  0.00           H  
HETATM   26  H9  UNL     1       0.426   1.238  -1.395  1.00  0.00           H  
HETATM   27  H10 UNL     1      -1.965   1.357  -1.595  1.00  0.00           H  
HETATM   28  H11 UNL     1      -5.561   2.479   0.198  1.00  0.00           H  
HETATM   29  H12 UNL     1      -3.587  -2.422   0.609  1.00  0.00           H  
HETATM   30  H13 UNL     1       0.025  -2.411   0.796  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3   21
CONECT    3    4   22   23
CONECT    4    5    6   24
CONECT    5   25
CONECT    6    7    7   17
CONECT    7    8   26
CONECT    8    9    9   27
CONECT    9   10   15
CONECT   10   11
CONECT   11   12   12   13   13
CONECT   11   14
CONECT   14   28
CONECT   15   16   17   17
CONECT   16   29
CONECT   17   30
END

HMDB0251857
     RDKit          3D
Epinephrine sulfoconjugate
 30 30  0  0  0  0  0  0  0  0999 V2000
    4.5061    0.4907    0.9604 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0059    0.5519   -0.3758 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5851    0.5642   -0.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9182   -0.7111   -0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1955   -1.0009    1.1943 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4405   -0.6171   -0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1509    0.4303   -0.9375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5367    0.5041   -1.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3497   -0.4728   -0.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7330   -0.3389   -0.6631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7155    0.4751    0.4416 S   0  0  0  0  0  6  0  0  0  0  0  0
   -6.1225   -0.0237    0.2424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3472    0.1225    1.8739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6283    2.1398    0.2908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7793   -1.5284    0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5908   -2.5072    0.7121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3967   -1.5807    0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6130    0.7111    0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4568   -0.5142    1.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0813    1.2842    1.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3986    1.3794   -0.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3702    0.7321   -1.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1367    1.4414   -0.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2425   -1.5814   -0.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0610   -0.1919    1.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4262    1.2380   -1.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9648    1.3573   -1.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5605    2.4791    0.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5873   -2.4220    0.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0254   -2.4109    0.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
  9 15  1  0
 15 16  1  0
 15 17  2  0
 17  6  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  5 25  1  0
  7 26  1  0
  8 27  1  0
 14 28  1  0
 16 29  1  0
 17 30  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Epinephrine sulfoconjugic acid	Generator
Epinephrine sulphoconjugate	Generator
Epinephrine sulphoconjugic acid	Generator
L-Epinephrine (sulfuric acid)	HMDB
L-Epinephrine (sulphate)	HMDB
L-Epinephrine (sulphuric acid)	HMDB
Epinephrine-3-O-sulfate	HMDB
Epinephrine sulfate	HMDB
Epinephrine sulfoconjugate	MeSH

Chemical Formula

C₉H₁₃NO₆S

Average Molecular Weight

263.26

Monoisotopic Molecular Weight

263.046358317

IUPAC Name

{2-hydroxy-4-[1-hydroxy-2-(methylamino)ethyl]phenyl}oxidanesulfonic acid

Traditional Name

{2-hydroxy-4-[1-hydroxy-2-(methylamino)ethyl]phenyl}oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

CNCC(O)C1=CC(O)=C(OS(O)(=O)=O)C=C1

InChI Identifier

InChI=1S/C9H13NO6S/c1-10-5-8(12)6-2-3-9(7(11)4-6)16-17(13,14)15/h2-4,8,10-12H,5H2,1H3,(H,13,14,15)

InChI Key

AELFRHHZGTVYGJ-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.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfuric acids and derivatives

Sub Class

Arylsulfates

Direct Parent

Phenylsulfates

Alternative Parents

Substituents

Phenylsulfate
Phenoxy compound
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Aralkylamine
Monocyclic benzene moiety
Benzenoid
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
1,2-aminoalcohol
Secondary alcohol
Secondary aliphatic amine
Secondary amine
Organic nitrogen compound
Aromatic alcohol
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organic oxygen compound
Amine
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-1.6	ALOGPS
logP	-0.75	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	-2.3	ChemAxon
pKa (Strongest Basic)	9.25	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	116.09 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	59.22 m³·mol⁻¹	ChemAxon
Polarizability	24.25 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	160.456	30932474
DeepCCS	[M-H]-	158.098	30932474
DeepCCS	[M-2H]-	190.984	30932474
DeepCCS	[M+Na]+	166.549	30932474
AllCCS	[M+H]+	158.7	32859911
AllCCS	[M+H-H2O]+	155.3	32859911
AllCCS	[M+NH4]+	161.8	32859911
AllCCS	[M+Na]+	162.7	32859911
AllCCS	[M-H]-	153.4	32859911
AllCCS	[M+Na-2H]-	153.8	32859911
AllCCS	[M+HCOO]-	154.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Epinephrine sulfoconjugate	CNCC(O)C1=CC(O)=C(OS(O)(=O)=O)C=C1	3723.3	Standard polar	33892256
Epinephrine sulfoconjugate	CNCC(O)C1=CC(O)=C(OS(O)(=O)=O)C=C1	2089.6	Standard non polar	33892256
Epinephrine sulfoconjugate	CNCC(O)C1=CC(O)=C(OS(O)(=O)=O)C=C1	2236.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Epinephrine sulfoconjugate,3TMS,isomer #1	CNCC(O[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2200.3	Semi standard non polar	33892256
Epinephrine sulfoconjugate,3TMS,isomer #1	CNCC(O[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2454.0	Standard non polar	33892256
Epinephrine sulfoconjugate,3TMS,isomer #1	CNCC(O[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2842.8	Standard polar	33892256
Epinephrine sulfoconjugate,3TMS,isomer #2	CN(CC(O[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	2364.3	Semi standard non polar	33892256
Epinephrine sulfoconjugate,3TMS,isomer #2	CN(CC(O[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	2540.3	Standard non polar	33892256
Epinephrine sulfoconjugate,3TMS,isomer #2	CN(CC(O[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	2909.2	Standard polar	33892256
Epinephrine sulfoconjugate,3TMS,isomer #3	CN(CC(O[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O)=C1)[Si](C)(C)C	2342.0	Semi standard non polar	33892256
Epinephrine sulfoconjugate,3TMS,isomer #3	CN(CC(O[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O)=C1)[Si](C)(C)C	2593.3	Standard non polar	33892256
Epinephrine sulfoconjugate,3TMS,isomer #3	CN(CC(O[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O)=C1)[Si](C)(C)C	2962.8	Standard polar	33892256
Epinephrine sulfoconjugate,3TMS,isomer #4	CN(CC(O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	2402.6	Semi standard non polar	33892256
Epinephrine sulfoconjugate,3TMS,isomer #4	CN(CC(O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	2591.6	Standard non polar	33892256
Epinephrine sulfoconjugate,3TMS,isomer #4	CN(CC(O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	3037.2	Standard polar	33892256
Epinephrine sulfoconjugate,4TMS,isomer #1	CN(CC(O[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	2367.9	Semi standard non polar	33892256
Epinephrine sulfoconjugate,4TMS,isomer #1	CN(CC(O[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	2644.0	Standard non polar	33892256
Epinephrine sulfoconjugate,4TMS,isomer #1	CN(CC(O[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	2774.5	Standard polar	33892256
Epinephrine sulfoconjugate,3TBDMS,isomer #1	CNCC(O[Si](C)(C)C(C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	2876.1	Semi standard non polar	33892256
Epinephrine sulfoconjugate,3TBDMS,isomer #1	CNCC(O[Si](C)(C)C(C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	3226.1	Standard non polar	33892256
Epinephrine sulfoconjugate,3TBDMS,isomer #1	CNCC(O[Si](C)(C)C(C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	3042.0	Standard polar	33892256
Epinephrine sulfoconjugate,3TBDMS,isomer #2	CN(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(OS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	3090.6	Semi standard non polar	33892256
Epinephrine sulfoconjugate,3TBDMS,isomer #2	CN(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(OS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	3309.3	Standard non polar	33892256
Epinephrine sulfoconjugate,3TBDMS,isomer #2	CN(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(OS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	3137.1	Standard polar	33892256
Epinephrine sulfoconjugate,3TBDMS,isomer #3	CN(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)=C1)[Si](C)(C)C(C)(C)C	3061.7	Semi standard non polar	33892256
Epinephrine sulfoconjugate,3TBDMS,isomer #3	CN(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)=C1)[Si](C)(C)C(C)(C)C	3377.5	Standard non polar	33892256
Epinephrine sulfoconjugate,3TBDMS,isomer #3	CN(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)=C1)[Si](C)(C)C(C)(C)C	3162.8	Standard polar	33892256
Epinephrine sulfoconjugate,3TBDMS,isomer #4	CN(CC(O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	3105.5	Semi standard non polar	33892256
Epinephrine sulfoconjugate,3TBDMS,isomer #4	CN(CC(O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	3347.4	Standard non polar	33892256
Epinephrine sulfoconjugate,3TBDMS,isomer #4	CN(CC(O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	3246.4	Standard polar	33892256
Epinephrine sulfoconjugate,4TBDMS,isomer #1	CN(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	3281.4	Semi standard non polar	33892256
Epinephrine sulfoconjugate,4TBDMS,isomer #1	CN(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	3636.4	Standard non polar	33892256
Epinephrine sulfoconjugate,4TBDMS,isomer #1	CN(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	3063.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Epinephrine sulfoconjugate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9220000000-2ece4d03b2567c81287b	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epinephrine sulfoconjugate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epinephrine sulfoconjugate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epinephrine sulfoconjugate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epinephrine sulfoconjugate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epinephrine sulfoconjugate GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epinephrine sulfoconjugate GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epinephrine sulfoconjugate GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epinephrine sulfoconjugate GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epinephrine sulfoconjugate GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epinephrine sulfoconjugate GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epinephrine sulfoconjugate GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epinephrine sulfoconjugate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epinephrine sulfoconjugate GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epinephrine sulfoconjugate GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epinephrine sulfoconjugate GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epinephrine sulfoconjugate GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epinephrine sulfoconjugate GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epinephrine sulfoconjugate GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epinephrine sulfoconjugate GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epinephrine sulfoconjugate GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epinephrine sulfoconjugate GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epinephrine sulfoconjugate 10V, Positive-QTOF	splash10-00kb-0390000000-893a0d25871ffe945f6c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epinephrine sulfoconjugate 20V, Positive-QTOF	splash10-02t9-0950000000-7e6cb13e33b943cc78b1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epinephrine sulfoconjugate 40V, Positive-QTOF	splash10-0002-2900000000-99b26eca74d6f3adb02a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epinephrine sulfoconjugate 10V, Negative-QTOF	splash10-03di-0090000000-1726b56c3cfad8e33ad9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epinephrine sulfoconjugate 20V, Negative-QTOF	splash10-014i-0090000000-31c25ad902fcf76c14d5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epinephrine sulfoconjugate 40V, Negative-QTOF	splash10-0002-9010000000-25018baf880f639e3f1b	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

26515707

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53424615

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Epinephrine sulfoconjugate (HMDB0251857)

MOL for HMDB0251857 (Epinephrine sulfoconjugate)

3D MOL for HMDB0251857 (Epinephrine sulfoconjugate)

3D SDF for HMDB0251857 (Epinephrine sulfoconjugate)

3D-SDF for HMDB0251857 (Epinephrine sulfoconjugate)

PDB for HMDB0251857 (Epinephrine sulfoconjugate)

3D PDB for HMDB0251857 (Epinephrine sulfoconjugate)

SMILES for HMDB0251857 (Epinephrine sulfoconjugate)

INCHI for HMDB0251857 (Epinephrine sulfoconjugate)

Structure for HMDB0251857 (Epinephrine sulfoconjugate)

3D Structure for HMDB0251857 (Epinephrine sulfoconjugate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra