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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2020-11-01 18:42:26 UTC

Update Date

2022-03-07 03:18:21 UTC

HMDB ID

HMDB0240733

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Epinephrine 3-sulfate

Description

Epinephrine 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 Epinephrine 3-sulfate.

Structure

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

HMDB0240733
     RDKit          3D
Epinephrine 3-sulfate
 30 30  0  0  0  0  0  0  0  0999 V2000
    4.0011    1.5468   -0.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7364    0.3217   -1.1254 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3239    0.0143   -1.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8167   -0.3001    0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0020    0.7934    0.9933 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3927   -0.7059    0.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0619   -2.0384    0.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2667   -2.4556    0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2555   -1.4895    0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5694   -1.9465    0.0989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9553   -0.1473   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9876    0.7309   -0.1205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8206    1.5143    1.0887 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.6099    0.5086    1.9032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9791    2.3115    2.0170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9694    2.5417    0.3680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6205    0.2004    0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2405    1.3564    0.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1276    2.2257   -0.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8365    2.0984   -0.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3054   -0.4801   -0.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7822    0.8705   -1.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2577   -0.9084   -1.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4781   -1.1139    0.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2419    0.5185    1.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8270   -2.8094    0.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5413   -3.4926    0.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8246   -2.9023    0.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6721    1.9958   -0.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3595    1.2412   -0.0652 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
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  2  0
 13 16  1  0
 11 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
 10 28  1  0
 16 29  1  0
 17 30  1  0
M  END


  Mrv1652310061709052D          

 17 17  0  0  0  0            999 V2000
    2.1434   -2.8875    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
    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
  3  2  2  0  0  0  0
  6  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  3  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
  9  7  2  0  0  0  0
 10  1  1  0  0  0  0
 10  5  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 16  9  1  0  0  0  0
 17 13  1  0  0  0  0
 17 14  2  0  0  0  0
 17 15  2  0  0  0  0
 17 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0240733

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
UVOUYHHCKBJLOS-UHFFFAOYSA-N

> <FORMULA>
C9H13NO6S

> <MOLECULAR_WEIGHT>
263.26

> <EXACT_MASS>
263.046358317

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
24.06692725629805

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{2-hydroxy-5-[1-hydroxy-2-(methylamino)ethyl]phenyl}oxidanesulfonic acid

> <ALOGPS_LOGP>
-1.64

> <JCHEM_LOGP>
-0.7496071202930431

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.21368713779041

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.1066130469895556

> <JCHEM_PKA_STRONGEST_BASIC>
9.269678830523949

> <JCHEM_POLAR_SURFACE_AREA>
116.08999999999999

> <JCHEM_REFRACTIVITY>
59.2221

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.66e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{2-hydroxy-5-[1-hydroxy-2-(methylamino)ethyl]phenyl}oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240733
     RDKit          3D
Epinephrine 3-sulfate
 30 30  0  0  0  0  0  0  0  0999 V2000
    4.0011    1.5468   -0.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7364    0.3217   -1.1254 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3239    0.0143   -1.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8167   -0.3001    0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0020    0.7934    0.9933 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3927   -0.7059    0.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0619   -2.0384    0.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2667   -2.4556    0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2555   -1.4895    0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5694   -1.9465    0.0989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9553   -0.1473   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9876    0.7309   -0.1205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8206    1.5143    1.0887 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.6099    0.5086    1.9032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9791    2.3115    2.0170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9694    2.5417    0.3680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6205    0.2004    0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2405    1.3564    0.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1276    2.2257   -0.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8365    2.0984   -0.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3054   -0.4801   -0.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7822    0.8705   -1.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2577   -0.9084   -1.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4781   -1.1139    0.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2419    0.5185    1.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8270   -2.8094    0.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5413   -3.4926    0.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8246   -2.9023    0.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6721    1.9958   -0.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3595    1.2412   -0.0652 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
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  2  0
 13 16  1  0
 11 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
 10 28  1  0
 16 29  1  0
 17 30  1  0
M  END

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       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   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       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       2.667  -4.620   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -4.001   0.770   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -3.437   2.874   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -1.897   0.206   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   17  S   UNK     0      -2.667   1.540   0.000  0.00  0.00           S+0
CONECT    1   10                                                            
CONECT    2    3    6                                                       
CONECT    3    2    7                                                       
CONECT    4    6    9                                                       
CONECT    5    8   10                                                       
CONECT    6    2    4    8                                                  
CONECT    7    3    9   11                                                  
CONECT    8    5    6   12                                                  
CONECT    9    4    7   16                                                  
CONECT   10    1    5                                                       
CONECT   11    7                                                            
CONECT   12    8                                                            
CONECT   13   17                                                            
CONECT   14   17                                                            
CONECT   15   17                                                            
CONECT   16    9   17                                                       
CONECT   17   13   14   15   16                                             
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

COMPND    HMDB0240733
HETATM    1  C1  UNL     1       4.001   1.547  -0.432  1.00  0.00           C  
HETATM    2  N1  UNL     1       3.736   0.322  -1.125  1.00  0.00           N  
HETATM    3  C2  UNL     1       2.324   0.014  -1.240  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.817  -0.300   0.162  1.00  0.00           C  
HETATM    5  O1  UNL     1       2.002   0.793   0.993  1.00  0.00           O  
HETATM    6  C4  UNL     1       0.393  -0.706   0.143  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.062  -2.038   0.251  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.267  -2.456   0.236  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.256  -1.489   0.109  1.00  0.00           C  
HETATM   10  O2  UNL     1      -3.569  -1.946   0.099  1.00  0.00           O  
HETATM   11  C8  UNL     1      -1.955  -0.147  -0.001  1.00  0.00           C  
HETATM   12  O3  UNL     1      -2.988   0.731  -0.121  1.00  0.00           O  
HETATM   13  S1  UNL     1      -3.821   1.514   1.089  1.00  0.00           S  
HETATM   14  O4  UNL     1      -4.610   0.509   1.903  1.00  0.00           O  
HETATM   15  O5  UNL     1      -2.979   2.311   2.017  1.00  0.00           O  
HETATM   16  O6  UNL     1      -4.969   2.542   0.368  1.00  0.00           O  
HETATM   17  C9  UNL     1      -0.621   0.200   0.020  1.00  0.00           C  
HETATM   18  H1  UNL     1       4.241   1.356   0.641  1.00  0.00           H  
HETATM   19  H2  UNL     1       3.128   2.226  -0.470  1.00  0.00           H  
HETATM   20  H3  UNL     1       4.836   2.098  -0.918  1.00  0.00           H  
HETATM   21  H4  UNL     1       4.305  -0.480  -0.834  1.00  0.00           H  
HETATM   22  H5  UNL     1       1.782   0.871  -1.659  1.00  0.00           H  
HETATM   23  H6  UNL     1       2.258  -0.908  -1.868  1.00  0.00           H  
HETATM   24  H7  UNL     1       2.478  -1.114   0.541  1.00  0.00           H  
HETATM   25  H8  UNL     1       2.242   0.518   1.898  1.00  0.00           H  
HETATM   26  H9  UNL     1       0.827  -2.809   0.350  1.00  0.00           H  
HETATM   27  H10 UNL     1      -1.541  -3.493   0.320  1.00  0.00           H  
HETATM   28  H11 UNL     1      -3.825  -2.902   0.175  1.00  0.00           H  
HETATM   29  H12 UNL     1      -5.672   1.996  -0.087  1.00  0.00           H  
HETATM   30  H13 UNL     1      -0.359   1.241  -0.065  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   11
CONECT   10   28
CONECT   11   12   17   17
CONECT   12   13
CONECT   13   14   14   15   15
CONECT   13   16
CONECT   16   29
CONECT   17   30
END

HMDB0240733
     RDKit          3D
Epinephrine 3-sulfate
 30 30  0  0  0  0  0  0  0  0999 V2000
    4.0011    1.5468   -0.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7364    0.3217   -1.1254 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3239    0.0143   -1.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8167   -0.3001    0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0020    0.7934    0.9933 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3927   -0.7059    0.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0619   -2.0384    0.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2667   -2.4556    0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2555   -1.4895    0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5694   -1.9465    0.0989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9553   -0.1473   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9876    0.7309   -0.1205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8206    1.5143    1.0887 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.6099    0.5086    1.9032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9791    2.3115    2.0170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9694    2.5417    0.3680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6205    0.2004    0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2405    1.3564    0.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1276    2.2257   -0.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8365    2.0984   -0.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3054   -0.4801   -0.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7822    0.8705   -1.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2577   -0.9084   -1.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4781   -1.1139    0.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2419    0.5185    1.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8270   -2.8094    0.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5413   -3.4926    0.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8246   -2.9023    0.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6721    1.9958   -0.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3595    1.2412   -0.0652 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
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  2  0
 13 16  1  0
 11 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
 10 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 3-sulfuric acid	Generator
Epinephrine 3-sulphate	Generator
Epinephrine 3-sulphuric acid	Generator

Chemical Formula

C₉H₁₃NO₆S

Average Molecular Weight

263.26

Monoisotopic Molecular Weight

263.046358317

IUPAC Name

{2-hydroxy-5-[1-hydroxy-2-(methylamino)ethyl]phenyl}oxidanesulfonic acid

Traditional Name

{2-hydroxy-5-[1-hydroxy-2-(methylamino)ethyl]phenyl}oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

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

InChI Key

UVOUYHHCKBJLOS-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-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

Not Available

Not Available

Not Available

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)	-2.1	ChemAxon
pKa (Strongest Basic)	9.27	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	24.07 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]+	163.13	30932474
DeepCCS	[M-H]-	160.772	30932474
DeepCCS	[M-2H]-	193.718	30932474
DeepCCS	[M+Na]+	169.223	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]-	152.4	32859911
AllCCS	[M+Na-2H]-	152.9	32859911
AllCCS	[M+HCOO]-	153.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter)). Predicted by Afia on May 17, 2022.	2.5 minutes	32390414
Predicted by Siyang on May 30, 2022	9.6452 minutes	33406817
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	479.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	248.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	74.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	166.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	47.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	269.1 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	283.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	785.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	609.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	62.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	932.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	172.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	193.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	576.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	393.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	257.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Epinephrine 3-sulfate	CNCC(O)C1=CC(OS(O)(=O)=O)=C(O)C=C1	3736.5	Standard polar	33892256
Epinephrine 3-sulfate	CNCC(O)C1=CC(OS(O)(=O)=O)=C(O)C=C1	2080.6	Standard non polar	33892256
Epinephrine 3-sulfate	CNCC(O)C1=CC(OS(O)(=O)=O)=C(O)C=C1	2226.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Epinephrine 3-sulfate,1TMS,isomer #1	CNCC(O[Si](C)(C)C)C1=CC=C(O)C(OS(=O)(=O)O)=C1	2194.4	Semi standard non polar	33892256
Epinephrine 3-sulfate,1TMS,isomer #2	CNCC(O)C1=CC=C(O[Si](C)(C)C)C(OS(=O)(=O)O)=C1	2274.1	Semi standard non polar	33892256
Epinephrine 3-sulfate,1TMS,isomer #3	CNCC(O)C1=CC=C(O)C(OS(=O)(=O)O[Si](C)(C)C)=C1	2248.1	Semi standard non polar	33892256
Epinephrine 3-sulfate,1TMS,isomer #4	CN(CC(O)C1=CC=C(O)C(OS(=O)(=O)O)=C1)[Si](C)(C)C	2393.8	Semi standard non polar	33892256
Epinephrine 3-sulfate,2TMS,isomer #1	CNCC(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(OS(=O)(=O)O)=C1	2186.6	Semi standard non polar	33892256
Epinephrine 3-sulfate,2TMS,isomer #2	CNCC(O[Si](C)(C)C)C1=CC=C(O)C(OS(=O)(=O)O[Si](C)(C)C)=C1	2177.8	Semi standard non polar	33892256
Epinephrine 3-sulfate,2TMS,isomer #3	CN(CC(O[Si](C)(C)C)C1=CC=C(O)C(OS(=O)(=O)O)=C1)[Si](C)(C)C	2369.9	Semi standard non polar	33892256
Epinephrine 3-sulfate,2TMS,isomer #4	CNCC(O)C1=CC=C(O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)=C1	2261.6	Semi standard non polar	33892256
Epinephrine 3-sulfate,2TMS,isomer #5	CN(CC(O)C1=CC=C(O[Si](C)(C)C)C(OS(=O)(=O)O)=C1)[Si](C)(C)C	2413.1	Semi standard non polar	33892256
Epinephrine 3-sulfate,2TMS,isomer #6	CN(CC(O)C1=CC=C(O)C(OS(=O)(=O)O[Si](C)(C)C)=C1)[Si](C)(C)C	2377.0	Semi standard non polar	33892256
Epinephrine 3-sulfate,3TMS,isomer #1	CNCC(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)=C1	2202.3	Semi standard non polar	33892256
Epinephrine 3-sulfate,3TMS,isomer #1	CNCC(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)=C1	2455.3	Standard non polar	33892256
Epinephrine 3-sulfate,3TMS,isomer #1	CNCC(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)=C1	2846.9	Standard polar	33892256
Epinephrine 3-sulfate,3TMS,isomer #2	CN(CC(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(OS(=O)(=O)O)=C1)[Si](C)(C)C	2366.3	Semi standard non polar	33892256
Epinephrine 3-sulfate,3TMS,isomer #2	CN(CC(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(OS(=O)(=O)O)=C1)[Si](C)(C)C	2545.6	Standard non polar	33892256
Epinephrine 3-sulfate,3TMS,isomer #2	CN(CC(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(OS(=O)(=O)O)=C1)[Si](C)(C)C	2912.6	Standard polar	33892256
Epinephrine 3-sulfate,3TMS,isomer #3	CN(CC(O[Si](C)(C)C)C1=CC=C(O)C(OS(=O)(=O)O[Si](C)(C)C)=C1)[Si](C)(C)C	2332.8	Semi standard non polar	33892256
Epinephrine 3-sulfate,3TMS,isomer #3	CN(CC(O[Si](C)(C)C)C1=CC=C(O)C(OS(=O)(=O)O[Si](C)(C)C)=C1)[Si](C)(C)C	2598.1	Standard non polar	33892256
Epinephrine 3-sulfate,3TMS,isomer #3	CN(CC(O[Si](C)(C)C)C1=CC=C(O)C(OS(=O)(=O)O[Si](C)(C)C)=C1)[Si](C)(C)C	2983.5	Standard polar	33892256
Epinephrine 3-sulfate,3TMS,isomer #4	CN(CC(O)C1=CC=C(O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)=C1)[Si](C)(C)C	2403.6	Semi standard non polar	33892256
Epinephrine 3-sulfate,3TMS,isomer #4	CN(CC(O)C1=CC=C(O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)=C1)[Si](C)(C)C	2592.0	Standard non polar	33892256
Epinephrine 3-sulfate,3TMS,isomer #4	CN(CC(O)C1=CC=C(O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)=C1)[Si](C)(C)C	3022.8	Standard polar	33892256
Epinephrine 3-sulfate,4TMS,isomer #1	CN(CC(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)=C1)[Si](C)(C)C	2369.3	Semi standard non polar	33892256
Epinephrine 3-sulfate,4TMS,isomer #1	CN(CC(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)=C1)[Si](C)(C)C	2645.3	Standard non polar	33892256
Epinephrine 3-sulfate,4TMS,isomer #1	CN(CC(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)=C1)[Si](C)(C)C	2777.8	Standard polar	33892256
Epinephrine 3-sulfate,1TBDMS,isomer #1	CNCC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C(OS(=O)(=O)O)=C1	2449.4	Semi standard non polar	33892256
Epinephrine 3-sulfate,1TBDMS,isomer #2	CNCC(O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O)=C1	2506.0	Semi standard non polar	33892256
Epinephrine 3-sulfate,1TBDMS,isomer #3	CNCC(O)C1=CC=C(O)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1	2469.3	Semi standard non polar	33892256
Epinephrine 3-sulfate,1TBDMS,isomer #4	CN(CC(O)C1=CC=C(O)C(OS(=O)(=O)O)=C1)[Si](C)(C)C(C)(C)C	2665.9	Semi standard non polar	33892256
Epinephrine 3-sulfate,2TBDMS,isomer #1	CNCC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O)=C1	2668.2	Semi standard non polar	33892256
Epinephrine 3-sulfate,2TBDMS,isomer #2	CNCC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1	2656.4	Semi standard non polar	33892256
Epinephrine 3-sulfate,2TBDMS,isomer #3	CN(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C(OS(=O)(=O)O)=C1)[Si](C)(C)C(C)(C)C	2875.9	Semi standard non polar	33892256
Epinephrine 3-sulfate,2TBDMS,isomer #4	CNCC(O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1	2733.6	Semi standard non polar	33892256
Epinephrine 3-sulfate,2TBDMS,isomer #5	CN(CC(O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O)=C1)[Si](C)(C)C(C)(C)C	2903.2	Semi standard non polar	33892256
Epinephrine 3-sulfate,2TBDMS,isomer #6	CN(CC(O)C1=CC=C(O)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	2877.7	Semi standard non polar	33892256
Epinephrine 3-sulfate,3TBDMS,isomer #1	CNCC(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)=C1	2880.4	Semi standard non polar	33892256
Epinephrine 3-sulfate,3TBDMS,isomer #1	CNCC(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)=C1	3227.3	Standard non polar	33892256
Epinephrine 3-sulfate,3TBDMS,isomer #1	CNCC(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)=C1	3044.3	Standard polar	33892256
Epinephrine 3-sulfate,3TBDMS,isomer #2	CN(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O)=C1)[Si](C)(C)C(C)(C)C	3091.3	Semi standard non polar	33892256
Epinephrine 3-sulfate,3TBDMS,isomer #2	CN(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O)=C1)[Si](C)(C)C(C)(C)C	3315.5	Standard non polar	33892256
Epinephrine 3-sulfate,3TBDMS,isomer #2	CN(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O)=C1)[Si](C)(C)C(C)(C)C	3139.1	Standard polar	33892256
Epinephrine 3-sulfate,3TBDMS,isomer #3	CN(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	3060.7	Semi standard non polar	33892256
Epinephrine 3-sulfate,3TBDMS,isomer #3	CN(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	3382.4	Standard non polar	33892256
Epinephrine 3-sulfate,3TBDMS,isomer #3	CN(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	3188.5	Standard polar	33892256
Epinephrine 3-sulfate,3TBDMS,isomer #4	CN(CC(O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	3108.5	Semi standard non polar	33892256
Epinephrine 3-sulfate,3TBDMS,isomer #4	CN(CC(O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	3350.3	Standard non polar	33892256
Epinephrine 3-sulfate,3TBDMS,isomer #4	CN(CC(O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	3225.7	Standard polar	33892256
Epinephrine 3-sulfate,4TBDMS,isomer #1	CN(CC(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)=C1)[Si](C)(C)C(C)(C)C	3282.1	Semi standard non polar	33892256
Epinephrine 3-sulfate,4TBDMS,isomer #1	CN(CC(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)=C1)[Si](C)(C)C(C)(C)C	3635.7	Standard non polar	33892256
Epinephrine 3-sulfate,4TBDMS,isomer #1	CN(CC(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)=C1)[Si](C)(C)C(C)(C)C	3065.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - {2-hydroxy-5-[1-hydroxy-2-(methylamino)ethyl]phenyl}oxidanesulfonic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9220000000-5b8c7e9ba24276150b77	2018-04-09	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - {2-hydroxy-5-[1-hydroxy-2-(methylamino)ethyl]phenyl}oxidanesulfonic acid 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 3-sulfate 10V, Positive-QTOF	splash10-01ot-0090000000-375cc825ddb1eaa35e7c	2018-04-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epinephrine 3-sulfate 20V, Positive-QTOF	splash10-014j-1590000000-74c818c7ad5133e21c84	2018-04-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epinephrine 3-sulfate 40V, Positive-QTOF	splash10-0ued-9620000000-059126821a34d1804ee6	2018-04-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epinephrine 3-sulfate 10V, Negative-QTOF	splash10-03di-0090000000-38af07bb49fa2b930d6d	2018-04-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epinephrine 3-sulfate 20V, Negative-QTOF	splash10-03e9-1940000000-c45d03d9fc6a559d3899	2018-04-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epinephrine 3-sulfate 40V, Negative-QTOF	splash10-053i-5900000000-0e650d7943b255a0424a	2018-04-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epinephrine 3-sulfate 10V, Positive-QTOF	splash10-0292-0790000000-84471e7c6436f4fb5bf5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epinephrine 3-sulfate 20V, Positive-QTOF	splash10-014i-0960000000-9db9bb5bf5d2a97a71f8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epinephrine 3-sulfate 40V, Positive-QTOF	splash10-0002-4900000000-b1a665bf80fb4d6eb557	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epinephrine 3-sulfate 10V, Negative-QTOF	splash10-03di-0090000000-bb57300eba196a32d32c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epinephrine 3-sulfate 20V, Negative-QTOF	splash10-0i04-1090000000-6b63adc6cebf82912a20	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epinephrine 3-sulfate 40V, Negative-QTOF	splash10-0002-9340000000-72e54a00cbe7f2d8c5f3	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)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

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	Adult (>18 years old)	Both	Normal	32966057	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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

11505857

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22634790

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

Not Available

Showing metabocard for Epinephrine 3-sulfate (HMDB0240733)

MOL for HMDB0240733 (Epinephrine 3-sulfate)

3D MOL for HMDB0240733 (Epinephrine 3-sulfate)

3D SDF for HMDB0240733 (Epinephrine 3-sulfate)

3D-SDF for HMDB0240733 (Epinephrine 3-sulfate)

PDB for HMDB0240733 (Epinephrine 3-sulfate)

3D PDB for HMDB0240733 (Epinephrine 3-sulfate)

SMILES for HMDB0240733 (Epinephrine 3-sulfate)

INCHI for HMDB0240733 (Epinephrine 3-sulfate)

Structure for HMDB0240733 (Epinephrine 3-sulfate)

3D Structure for HMDB0240733 (Epinephrine 3-sulfate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra