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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2006-02-23 13:59:03 UTC

Update Date

2021-09-14 15:45:10 UTC

HMDB ID

HMDB0001876

Secondary Accession Numbers

HMDB01876

Metabolite Identification

Common Name

Epinephrine sulfate

Description

Epinephrine sulfate belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. Epinephrine sulfate has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make epinephrine sulfate a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Epinephrine sulfate.

Structure

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

HMDB0001876
     RDKit          3D
Epinephrine sulfate
 30 30  0  0  0  0  0  0  0  0999 V2000
   -3.7051    1.9943   -0.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7604    1.0203    0.2703 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9327   -0.1928   -0.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0048   -1.2871   -0.0087 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2199   -1.5915    1.3294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5993   -0.7993   -0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1048    0.0870    0.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2038    0.5496    0.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9947    0.1232   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2739    0.5782   -0.5278 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6438   -0.1408    0.1606 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.7176   -0.1915   -0.9013 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3546   -1.5318    0.6541 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2378    0.7432    1.4587 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4829   -0.7729   -1.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2864   -1.2032   -2.3586 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1847   -1.2571   -1.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0682    2.6389    0.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1672    2.6230   -1.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5601    1.4508   -0.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0381    0.8654    1.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7816    0.0511   -1.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9924   -0.5316   -0.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1280   -2.2087   -0.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3774   -1.5418    1.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7088    0.4335    1.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5498    1.2438    1.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2264    1.6894    1.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2280   -0.8815   -2.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2356   -1.9601   -1.9274 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  6
  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


  Mrv0541 02231219152D          

 17 17  0  0  1  0            999 V2000
   18.2476   -3.8445    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.8186   -7.9695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5332   -4.2570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1042   -5.0820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9620   -3.4320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6601   -4.5590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8351   -3.1300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2476   -8.7944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5332   -7.5570    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.5332   -6.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2476   -7.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8186   -6.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2476   -6.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8186   -5.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5332   -5.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2476   -5.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9620   -9.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  9  2  1  6  0  0  0
  3 15  1  0  0  0  0
  4 14  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001876

> <DATABASE_NAME>
hmdb

> <SMILES>
CNC[C@H](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)/t8-/m0/s1

> <INCHI_KEY>
AELFRHHZGTVYGJ-QMMMGPOBSA-N

> <FORMULA>
C9H13NO6S

> <MOLECULAR_WEIGHT>
263.268

> <EXACT_MASS>
263.046357843

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
24.298257339010707

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{2-hydroxy-4-[(1R)-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>
59.22210000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
epinephrine sulfoconjugate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001876
     RDKit          3D
Epinephrine sulfate
 30 30  0  0  0  0  0  0  0  0999 V2000
   -3.7051    1.9943   -0.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7604    1.0203    0.2703 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9327   -0.1928   -0.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0048   -1.2871   -0.0087 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2199   -1.5915    1.3294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5993   -0.7993   -0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1048    0.0870    0.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2038    0.5496    0.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9947    0.1232   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2739    0.5782   -0.5278 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6438   -0.1408    0.1606 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.7176   -0.1915   -0.9013 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3546   -1.5318    0.6541 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2378    0.7432    1.4587 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4829   -0.7729   -1.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2864   -1.2032   -2.3586 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1847   -1.2571   -1.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0682    2.6389    0.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1672    2.6230   -1.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5601    1.4508   -0.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0381    0.8654    1.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7816    0.0511   -1.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9924   -0.5316   -0.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1280   -2.2087   -0.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3774   -1.5418    1.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7088    0.4335    1.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5498    1.2438    1.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2264    1.6894    1.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2280   -0.8815   -2.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2356   -1.9601   -1.9274 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  6
  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                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0      34.062  -7.176   0.000  0.00  0.00           S+0
HETATM    2  O   UNK     0      31.395 -14.876   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      32.729  -7.946   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      30.061  -9.486   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      35.396  -6.406   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      34.832  -8.510   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      33.292  -5.843   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      34.062 -16.416   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      32.729 -14.106   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      32.729 -12.566   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      34.062 -14.876   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      31.395 -11.797   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      34.062 -11.797   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      31.395 -10.256   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      32.729  -9.486   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      34.062 -10.256   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      35.396 -17.186   0.000  0.00  0.00           C+0
CONECT    1    3    5    6    7                                             
CONECT    2    9                                                            
CONECT    3    1   15                                                       
CONECT    4   14                                                            
CONECT    5    1                                                            
CONECT    6    1                                                            
CONECT    7    1                                                            
CONECT    8   11   17                                                       
CONECT    9    2   10   11                                                  
CONECT   10    9   12   13                                                  
CONECT   11    8    9                                                       
CONECT   12   10   14                                                       
CONECT   13   10   16                                                       
CONECT   14    4   12   15                                                  
CONECT   15    3   14   16                                                  
CONECT   16   13   15                                                       
CONECT   17    8                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

COMPND    HMDB0001876
HETATM    1  C1  UNL     1      -3.705   1.994  -0.297  1.00  0.00           C  
HETATM    2  N1  UNL     1      -2.760   1.020   0.270  1.00  0.00           N  
HETATM    3  C2  UNL     1      -2.933  -0.193  -0.478  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.005  -1.287  -0.009  1.00  0.00           C  
HETATM    5  O1  UNL     1      -2.220  -1.592   1.329  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.599  -0.799  -0.156  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.105   0.087   0.753  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.204   0.550   0.624  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.995   0.123  -0.405  1.00  0.00           C  
HETATM   10  O2  UNL     1       3.274   0.578  -0.528  1.00  0.00           O  
HETATM   11  S1  UNL     1       4.644  -0.141   0.161  1.00  0.00           S  
HETATM   12  O3  UNL     1       5.718  -0.192  -0.901  1.00  0.00           O  
HETATM   13  O4  UNL     1       4.355  -1.532   0.654  1.00  0.00           O  
HETATM   14  O5  UNL     1       5.238   0.743   1.459  1.00  0.00           O  
HETATM   15  C8  UNL     1       1.483  -0.773  -1.317  1.00  0.00           C  
HETATM   16  O6  UNL     1       2.286  -1.203  -2.359  1.00  0.00           O  
HETATM   17  C9  UNL     1       0.185  -1.257  -1.223  1.00  0.00           C  
HETATM   18  H1  UNL     1      -4.068   2.639   0.540  1.00  0.00           H  
HETATM   19  H2  UNL     1      -3.167   2.623  -1.026  1.00  0.00           H  
HETATM   20  H3  UNL     1      -4.560   1.451  -0.697  1.00  0.00           H  
HETATM   21  H4  UNL     1      -3.038   0.865   1.272  1.00  0.00           H  
HETATM   22  H5  UNL     1      -2.782   0.051  -1.547  1.00  0.00           H  
HETATM   23  H6  UNL     1      -3.992  -0.532  -0.394  1.00  0.00           H  
HETATM   24  H7  UNL     1      -2.128  -2.209  -0.652  1.00  0.00           H  
HETATM   25  H8  UNL     1      -1.377  -1.542   1.848  1.00  0.00           H  
HETATM   26  H9  UNL     1      -0.709   0.434   1.569  1.00  0.00           H  
HETATM   27  H10 UNL     1       1.550   1.244   1.360  1.00  0.00           H  
HETATM   28  H11 UNL     1       5.226   1.689   1.205  1.00  0.00           H  
HETATM   29  H12 UNL     1       3.228  -0.882  -2.467  1.00  0.00           H  
HETATM   30  H13 UNL     1      -0.236  -1.960  -1.927  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

HMDB0001876
     RDKit          3D
Epinephrine sulfate
 30 30  0  0  0  0  0  0  0  0999 V2000
   -3.7051    1.9943   -0.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7604    1.0203    0.2703 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9327   -0.1928   -0.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0048   -1.2871   -0.0087 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2199   -1.5915    1.3294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5993   -0.7993   -0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1048    0.0870    0.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2038    0.5496    0.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9947    0.1232   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2739    0.5782   -0.5278 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6438   -0.1408    0.1606 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.7176   -0.1915   -0.9013 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3546   -1.5318    0.6541 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2378    0.7432    1.4587 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4829   -0.7729   -1.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2864   -1.2032   -2.3586 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1847   -1.2571   -1.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0682    2.6389    0.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1672    2.6230   -1.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5601    1.4508   -0.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0381    0.8654    1.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7816    0.0511   -1.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9924   -0.5316   -0.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1280   -2.2087   -0.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3774   -1.5418    1.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7088    0.4335    1.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5498    1.2438    1.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2264    1.6894    1.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2280   -0.8815   -2.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2356   -1.9601   -1.9274 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  6
  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 sulfuric acid	Generator
Epinephrine sulphate	Generator
Epinephrine sulphuric acid	Generator
Epinephrine sulfoconjugate	MeSH
Epinephrine-3-O-sulfate	MeSH
(R)-4-[1-Hydroxy-2-(methylamino)ethyl]-2-benzenediol mono(hydrogen sulfate) (ester)	HMDB
(R)-4-[1-Hydroxy-2-(methylamino)ethyl]-2-benzenediol mono(hydrogen sulphate) (ester)	HMDB
Adrenaline sulfate	HMDB
Adrenaline sulphate	HMDB
{2-hydroxy-4-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenyl}oxidanesulfonate	Generator, HMDB
{2-hydroxy-4-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenyl}oxidanesulphonate	Generator, HMDB
{2-hydroxy-4-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenyl}oxidanesulphonic acid	Generator, HMDB
Epinephrine sulfate	MeSH

Chemical Formula

C₉H₁₃NO₆S

Average Molecular Weight

263.268

Monoisotopic Molecular Weight

263.046357843

IUPAC Name

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

Traditional Name

epinephrine sulfoconjugate

CAS Registry Number

77469-50-2

SMILES

CNC[C@H](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)/t8-/m0/s1

InChI Key

AELFRHHZGTVYGJ-QMMMGPOBSA-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
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Amine
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Solid

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
Water Solubility	2.55 g/L	ALOGPS
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	24.3 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
DarkChem	[M+H]+	163.432	31661259
DarkChem	[M-H]-	160.226	31661259
AllCCS	[M+H]+	158.214	32859911
AllCCS	[M-H]-	153.784	32859911
DeepCCS	[M+H]+	163.183	30932474
DeepCCS	[M-H]-	160.825	30932474
DeepCCS	[M-2H]-	193.711	30932474
DeepCCS	[M+Na]+	169.276	30932474
AllCCS	[M+H]+	158.2	32859911
AllCCS	[M+H-H2O]+	154.6	32859911
AllCCS	[M+NH4]+	161.5	32859911
AllCCS	[M+Na]+	162.5	32859911
AllCCS	[M-H]-	153.8	32859911
AllCCS	[M+Na-2H]-	154.2	32859911
AllCCS	[M+HCOO]-	154.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Epinephrine sulfate	CNC[C@H](O)C1=CC(O)=C(OS(O)(=O)=O)C=C1	3909.7	Standard polar	33892256
Epinephrine sulfate	CNC[C@H](O)C1=CC(O)=C(OS(O)(=O)=O)C=C1	2088.1	Standard non polar	33892256
Epinephrine sulfate	CNC[C@H](O)C1=CC(O)=C(OS(O)(=O)=O)C=C1	2233.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Epinephrine sulfate,1TMS,isomer #1	CNC[C@H](O[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O)C(O)=C1	2201.8	Semi standard non polar	33892256
Epinephrine sulfate,1TMS,isomer #2	CNC[C@H](O)C1=CC=C(OS(=O)(=O)O)C(O[Si](C)(C)C)=C1	2270.6	Semi standard non polar	33892256
Epinephrine sulfate,1TMS,isomer #3	CNC[C@H](O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O)=C1	2250.7	Semi standard non polar	33892256
Epinephrine sulfate,1TMS,isomer #4	CN(C[C@H](O)C1=CC=C(OS(=O)(=O)O)C(O)=C1)[Si](C)(C)C	2396.5	Semi standard non polar	33892256
Epinephrine sulfate,2TMS,isomer #1	CNC[C@H](O[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O)C(O[Si](C)(C)C)=C1	2218.2	Semi standard non polar	33892256
Epinephrine sulfate,2TMS,isomer #2	CNC[C@H](O[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O)=C1	2208.8	Semi standard non polar	33892256
Epinephrine sulfate,2TMS,isomer #3	CN(C[C@H](O[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O)C(O)=C1)[Si](C)(C)C	2379.2	Semi standard non polar	33892256
Epinephrine sulfate,2TMS,isomer #4	CNC[C@H](O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2270.0	Semi standard non polar	33892256
Epinephrine sulfate,2TMS,isomer #5	CN(C[C@H](O)C1=CC=C(OS(=O)(=O)O)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	2411.7	Semi standard non polar	33892256
Epinephrine sulfate,2TMS,isomer #6	CN(C[C@H](O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O)=C1)[Si](C)(C)C	2405.7	Semi standard non polar	33892256
Epinephrine sulfate,3TMS,isomer #1	CNC[C@H](O[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2257.6	Semi standard non polar	33892256
Epinephrine sulfate,3TMS,isomer #1	CNC[C@H](O[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2469.8	Standard non polar	33892256
Epinephrine sulfate,3TMS,isomer #1	CNC[C@H](O[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2831.3	Standard polar	33892256
Epinephrine sulfate,3TMS,isomer #2	CN(C[C@H](O[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	2393.7	Semi standard non polar	33892256
Epinephrine sulfate,3TMS,isomer #2	CN(C[C@H](O[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	2564.7	Standard non polar	33892256
Epinephrine sulfate,3TMS,isomer #2	CN(C[C@H](O[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	2897.5	Standard polar	33892256
Epinephrine sulfate,3TMS,isomer #3	CN(C[C@H](O[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O)=C1)[Si](C)(C)C	2374.0	Semi standard non polar	33892256
Epinephrine sulfate,3TMS,isomer #3	CN(C[C@H](O[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O)=C1)[Si](C)(C)C	2604.2	Standard non polar	33892256
Epinephrine sulfate,3TMS,isomer #3	CN(C[C@H](O[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O)=C1)[Si](C)(C)C	2962.2	Standard polar	33892256
Epinephrine sulfate,3TMS,isomer #4	CN(C[C@H](O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	2414.7	Semi standard non polar	33892256
Epinephrine sulfate,3TMS,isomer #4	CN(C[C@H](O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	2603.9	Standard non polar	33892256
Epinephrine sulfate,3TMS,isomer #4	CN(C[C@H](O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	3044.7	Standard polar	33892256
Epinephrine sulfate,4TMS,isomer #1	CN(C[C@H](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	2411.5	Semi standard non polar	33892256
Epinephrine sulfate,4TMS,isomer #1	CN(C[C@H](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	2656.0	Standard non polar	33892256
Epinephrine sulfate,4TMS,isomer #1	CN(C[C@H](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	2761.1	Standard polar	33892256
Epinephrine sulfate,1TBDMS,isomer #1	CNC[C@H](O[Si](C)(C)C(C)(C)C)C1=CC=C(OS(=O)(=O)O)C(O)=C1	2461.1	Semi standard non polar	33892256
Epinephrine sulfate,1TBDMS,isomer #2	CNC[C@H](O)C1=CC=C(OS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)=C1	2502.4	Semi standard non polar	33892256
Epinephrine sulfate,1TBDMS,isomer #3	CNC[C@H](O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)=C1	2481.3	Semi standard non polar	33892256
Epinephrine sulfate,1TBDMS,isomer #4	CN(C[C@H](O)C1=CC=C(OS(=O)(=O)O)C(O)=C1)[Si](C)(C)C(C)(C)C	2664.4	Semi standard non polar	33892256
Epinephrine sulfate,2TBDMS,isomer #1	CNC[C@H](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	2703.5	Semi standard non polar	33892256
Epinephrine sulfate,2TBDMS,isomer #2	CNC[C@H](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	2688.8	Semi standard non polar	33892256
Epinephrine sulfate,2TBDMS,isomer #3	CN(C[C@H](O[Si](C)(C)C(C)(C)C)C1=CC=C(OS(=O)(=O)O)C(O)=C1)[Si](C)(C)C(C)(C)C	2899.2	Semi standard non polar	33892256
Epinephrine sulfate,2TBDMS,isomer #4	CNC[C@H](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	2745.3	Semi standard non polar	33892256
Epinephrine sulfate,2TBDMS,isomer #5	CN(C[C@H](O)C1=CC=C(OS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	2906.0	Semi standard non polar	33892256
Epinephrine sulfate,2TBDMS,isomer #6	CN(C[C@H](O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)=C1)[Si](C)(C)C(C)(C)C	2902.6	Semi standard non polar	33892256
Epinephrine sulfate,3TBDMS,isomer #1	CNC[C@H](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	2912.0	Semi standard non polar	33892256
Epinephrine sulfate,3TBDMS,isomer #1	CNC[C@H](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	3253.0	Standard non polar	33892256
Epinephrine sulfate,3TBDMS,isomer #1	CNC[C@H](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	3028.1	Standard polar	33892256
Epinephrine sulfate,3TBDMS,isomer #2	CN(C[C@H](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	3135.4	Semi standard non polar	33892256
Epinephrine sulfate,3TBDMS,isomer #2	CN(C[C@H](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	3330.7	Standard non polar	33892256
Epinephrine sulfate,3TBDMS,isomer #2	CN(C[C@H](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	3122.4	Standard polar	33892256
Epinephrine sulfate,3TBDMS,isomer #3	CN(C[C@H](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	3097.0	Semi standard non polar	33892256
Epinephrine sulfate,3TBDMS,isomer #3	CN(C[C@H](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	3390.8	Standard non polar	33892256
Epinephrine sulfate,3TBDMS,isomer #3	CN(C[C@H](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	3149.2	Standard polar	33892256
Epinephrine sulfate,3TBDMS,isomer #4	CN(C[C@H](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	3114.6	Semi standard non polar	33892256
Epinephrine sulfate,3TBDMS,isomer #4	CN(C[C@H](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	3369.1	Standard non polar	33892256
Epinephrine sulfate,3TBDMS,isomer #4	CN(C[C@H](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	3252.4	Standard polar	33892256
Epinephrine sulfate,4TBDMS,isomer #1	CN(C[C@H](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	3312.8	Semi standard non polar	33892256
Epinephrine sulfate,4TBDMS,isomer #1	CN(C[C@H](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	3650.6	Standard non polar	33892256
Epinephrine sulfate,4TBDMS,isomer #1	CN(C[C@H](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	3053.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Epinephrine sulfate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9220000000-2ece4d03b2567c81287b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epinephrine sulfate GC-MS (2 TMS) - 70eV, Positive	splash10-01bc-9647000000-df7d020cb12314aed975	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epinephrine sulfate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epinephrine sulfate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 sulfate 10V, Positive-QTOF	splash10-01ot-0090000000-10698a49856be4dc14e9	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epinephrine sulfate 20V, Positive-QTOF	splash10-014j-1690000000-404ceebd15110a71f4db	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epinephrine sulfate 40V, Positive-QTOF	splash10-0f7p-9530000000-2681df63164cd1374dd4	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epinephrine sulfate 10V, Negative-QTOF	splash10-03di-1090000000-c14175b75803b9f650fc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epinephrine sulfate 20V, Negative-QTOF	splash10-03e9-2940000000-cc1a9d9f83dd8f4a2240	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epinephrine sulfate 40V, Negative-QTOF	splash10-0kar-5900000000-42cb1da8290c53d480af	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epinephrine sulfate 10V, Negative-QTOF	splash10-03di-0090000000-1726b56c3cfad8e33ad9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epinephrine sulfate 20V, Negative-QTOF	splash10-014i-0090000000-31c25ad902fcf76c14d5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epinephrine sulfate 40V, Negative-QTOF	splash10-0002-9010000000-df1a8f8ec88eb7dc517f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epinephrine sulfate 10V, Positive-QTOF	splash10-00kb-0390000000-893a0d25871ffe945f6c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epinephrine sulfate 20V, Positive-QTOF	splash10-02t9-0950000000-7e6cb13e33b943cc78b1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epinephrine sulfate 40V, Positive-QTOF	splash10-0002-2900000000-99b26eca74d6f3adb02a	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	0.0057 +/- 0.003 uM	Adult (>18 years old)	Both	Normal	1993323	details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Detected and Quantified	0.004 +/- 0.002 umol/mmol creatinine	Adult (>18 years old)	Both	Normal	1993323	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	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

FDB022721

KNApSAcK ID

Not Available

Chemspider ID

2299690

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3035453

PDB ID

Not Available

ChEBI ID

89878

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Lernhardt U; Strobel G; Schell H; Werle E; Weicker H Modified syntheses of dopamine-4-sulfate, epinephrine-3-sulfate, and norepinephrine-3-sulfate: determination of the position of the sulfate group by 1H-NMR spectroscopy. International journal of sports medicine (1988), 9 Suppl 2 S89-92.

Material Safety Data Sheet (MSDS)

Not Available

General References

Goldstein DS, Eisenhofer G, Kopin IJ: Sources and significance of plasma levels of catechols and their metabolites in humans. J Pharmacol Exp Ther. 2003 Jun;305(3):800-11. Epub 2003 Mar 20. [PubMed:12649306 ]
Claustre J, Serusclat P, Peyrin L: Glucuronide and sulfate catecholamine conjugates in rat and human plasma. J Neural Transm. 1983;56(4):265-78. [PubMed:6688268 ]

Showing metabocard for Epinephrine sulfate (HMDB0001876)

MOL for HMDB0001876 (Epinephrine sulfate)

3D MOL for HMDB0001876 (Epinephrine sulfate)

3D SDF for HMDB0001876 (Epinephrine sulfate)

3D-SDF for HMDB0001876 (Epinephrine sulfate)

PDB for HMDB0001876 (Epinephrine sulfate)

3D PDB for HMDB0001876 (Epinephrine sulfate)

SMILES for HMDB0001876 (Epinephrine sulfate)

INCHI for HMDB0001876 (Epinephrine sulfate)

Structure for HMDB0001876 (Epinephrine sulfate)

3D Structure for HMDB0001876 (Epinephrine sulfate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra