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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2020-11-01 18:41:05 UTC

Update Date

2022-03-07 03:18:21 UTC

HMDB ID

HMDB0240717

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Serotonin sulfate

Description

Serotonin sulfate belongs to the class of organic compounds known as serotonins. Serotonins are compounds containing a serotonin moiety, which consists of an indole that bears an aminoethyl a position 2 and a hydroxyl group at position 5. Based on a literature review a significant number of articles have been published on Serotonin sulfate.

Structure

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

HMDB0240717
     RDKit          3D
Serotonin sulfate
 32 32  0  0  0  0  0  0  0  0999 V2000
   -0.3695   -0.8418    1.2605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3876   -0.0522   -0.0125 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.0240   -0.8419   -1.1351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400    1.3868    0.2350 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.1590    0.3451   -0.4690 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987    0.5761   -0.9427 N   0  0  0  0  0  4  0  0  0  0  0  0
    2.8008   -0.1729   -0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4853    0.5624   -0.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4446   -0.3453    0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6110   -1.6118    0.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5885   -2.0359    1.0422 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5245   -1.0996    0.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8835   -0.9951    1.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5960    0.1332    0.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9690    1.2097    0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7193    2.3236   -0.2585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6119    1.1202   -0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8926   -0.0227    0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8620    0.0040    0.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5710   -0.1298   -1.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6290    1.1931   -1.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4146    1.1061   -0.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6729   -1.1197   -0.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0133   -0.4136    0.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5219    1.5216    0.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2330    0.8379   -1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5766   -2.1403    0.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7820   -2.9602    1.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4024   -1.8236    1.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6716    0.2024    0.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1383    2.3631   -1.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0931    1.9447   -0.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18  9  1  0
 18 12  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
 10 27  1  0
 11 28  1  0
 13 29  1  0
 14 30  1  0
 16 31  1  0
 17 32  1  0
M  CHG  2   4  -1   6   1
M  END


  Mrv1652311012019412D          

 18 18  0  0  0  0            999 V2000
    1.3273   -0.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6128   -1.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1017   -0.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1017   -0.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6128    0.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3273   -0.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0417    0.2718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8863    0.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3712   -0.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8863   -1.2207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1412    0.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5892    1.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8442    2.2965    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.1060   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1060    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1060    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9310   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2810    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  3 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
M  CHG  2  13   1  18  -1
M  END
> <DATABASE_ID>
HMDB0240717

> <DATABASE_NAME>
hmdb

> <SMILES>
OS([O-])(=O)=O.[NH3+]CCC1=CNC2=C1C=C(O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N2O.H2O4S/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10;1-5(2,3)4/h1-2,5-6,12-13H,3-4,11H2;(H2,1,2,3,4)

> <INCHI_KEY>
BYNFKPVCVMZGOI-UHFFFAOYSA-N

> <FORMULA>
C10H14N2O5S

> <MOLECULAR_WEIGHT>
274.29

> <EXACT_MASS>
274.062342733

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
19.664479941761947

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(5-hydroxy-1H-indol-3-yl)ethan-1-aminium hydrogen sulfate

> <ALOGPS_LOGP>
0.02

> <JCHEM_LOGP>
0.48154800923293156

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.223535339159515

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.314034178077875

> <JCHEM_PKA_STRONGEST_BASIC>
10.004289627293197

> <JCHEM_POLAR_SURFACE_AREA>
63.66

> <JCHEM_REFRACTIVITY>
63.64660000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.91e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
serotonin cation hydrogen sulfate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240717
     RDKit          3D
Serotonin sulfate
 32 32  0  0  0  0  0  0  0  0999 V2000
   -0.3695   -0.8418    1.2605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3876   -0.0522   -0.0125 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.0240   -0.8419   -1.1351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400    1.3868    0.2350 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.1590    0.3451   -0.4690 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987    0.5761   -0.9427 N   0  0  0  0  0  4  0  0  0  0  0  0
    2.8008   -0.1729   -0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4853    0.5624   -0.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4446   -0.3453    0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6110   -1.6118    0.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5885   -2.0359    1.0422 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5245   -1.0996    0.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8835   -0.9951    1.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5960    0.1332    0.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9690    1.2097    0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7193    2.3236   -0.2585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6119    1.1202   -0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8926   -0.0227    0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8620    0.0040    0.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5710   -0.1298   -1.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6290    1.1931   -1.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4146    1.1061   -0.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6729   -1.1197   -0.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0133   -0.4136    0.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5219    1.5216    0.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2330    0.8379   -1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5766   -2.1403    0.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7820   -2.9602    1.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4024   -1.8236    1.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6716    0.2024    0.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1383    2.3631   -1.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0931    1.9447   -0.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18  9  1  0
 18 12  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
 10 27  1  0
 11 28  1  0
 13 29  1  0
 14 30  1  0
 16 31  1  0
 17 32  1  0
M  CHG  2   4  -1   6   1
M  END

HEADER    PROTEIN                                 01-NOV-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-NOV-20         0                                  
HETATM    1  C   UNK     0       2.478  -1.803   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.144  -2.573   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.190  -1.803   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.190  -0.263   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.144   0.507   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.478  -0.263   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.811   0.507   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.654   0.213   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.560  -1.033   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -1.654  -2.279   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -2.130   1.678   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.100   2.822   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -1.576   4.287   0.000  0.00  0.00           N+1
HETATM   14  O   UNK     0       9.531  -1.540   0.000  0.00  0.00           O+0
HETATM   15  S   UNK     0       9.531   0.000   0.000  0.00  0.00           S+0
HETATM   16  O   UNK     0       9.531   1.540   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      11.071  -0.000   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       7.991   0.000   0.000  0.00  0.00           O-1
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    4    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    3                                                       
CONECT   11    8   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   15                                                            
CONECT   15   14   16   17   18                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   15                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

COMPND    HMDB0240717
HETATM    1  O1  UNL     1      -0.370  -0.842   1.261  1.00  0.00           O  
HETATM    2  S1  UNL     1      -0.388  -0.052  -0.012  1.00  0.00           S  
HETATM    3  O2  UNL     1      -1.024  -0.842  -1.135  1.00  0.00           O  
HETATM    4  O3  UNL     1      -1.240   1.387   0.235  1.00  0.00           O1-
HETATM    5  O4  UNL     1       1.159   0.345  -0.469  1.00  0.00           O  
HETATM    6  N1  UNL     1       3.899   0.576  -0.943  1.00  0.00           N1+
HETATM    7  C1  UNL     1       2.801  -0.173  -0.409  1.00  0.00           C  
HETATM    8  C2  UNL     1       1.485   0.562  -0.480  1.00  0.00           C  
HETATM    9  C3  UNL     1       0.445  -0.345   0.112  1.00  0.00           C  
HETATM   10  C4  UNL     1       0.611  -1.612   0.630  1.00  0.00           C  
HETATM   11  N2  UNL     1      -0.589  -2.036   1.042  1.00  0.00           N  
HETATM   12  C5  UNL     1      -1.525  -1.100   0.813  1.00  0.00           C  
HETATM   13  C6  UNL     1      -2.884  -0.995   1.025  1.00  0.00           C  
HETATM   14  C7  UNL     1      -3.596   0.133   0.670  1.00  0.00           C  
HETATM   15  C8  UNL     1      -2.969   1.210   0.083  1.00  0.00           C  
HETATM   16  O5  UNL     1      -3.719   2.324  -0.259  1.00  0.00           O  
HETATM   17  C9  UNL     1      -1.612   1.120  -0.135  1.00  0.00           C  
HETATM   18  C10 UNL     1      -0.893  -0.023   0.225  1.00  0.00           C  
HETATM   19  H1  UNL     1       1.862   0.004   0.121  1.00  0.00           H  
HETATM   20  H2  UNL     1       4.571  -0.130  -1.363  1.00  0.00           H  
HETATM   21  H3  UNL     1       3.629   1.193  -1.737  1.00  0.00           H  
HETATM   22  H4  UNL     1       4.415   1.106  -0.223  1.00  0.00           H  
HETATM   23  H5  UNL     1       2.673  -1.120  -0.966  1.00  0.00           H  
HETATM   24  H6  UNL     1       3.013  -0.414   0.647  1.00  0.00           H  
HETATM   25  H7  UNL     1       1.522   1.522   0.093  1.00  0.00           H  
HETATM   26  H8  UNL     1       1.233   0.838  -1.524  1.00  0.00           H  
HETATM   27  H9  UNL     1       1.577  -2.140   0.677  1.00  0.00           H  
HETATM   28  H10 UNL     1      -0.782  -2.960   1.481  1.00  0.00           H  
HETATM   29  H11 UNL     1      -3.402  -1.824   1.484  1.00  0.00           H  
HETATM   30  H12 UNL     1      -4.672   0.202   0.844  1.00  0.00           H  
HETATM   31  H13 UNL     1      -4.138   2.363  -1.193  1.00  0.00           H  
HETATM   32  H14 UNL     1      -1.093   1.945  -0.592  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3    4    5
CONECT    5   19
CONECT    6    7   20   21   22
CONECT    7    8   23   24
CONECT    8    9   25   26
CONECT    9   10   10   18
CONECT   10   11   27
CONECT   11   12   28
CONECT   12   13   13   18
CONECT   13   14   29
CONECT   14   15   15   30
CONECT   15   16   17
CONECT   16   31
CONECT   17   18   18   32
END

HMDB0240717
     RDKit          3D
Serotonin sulfate
 32 32  0  0  0  0  0  0  0  0999 V2000
   -0.3695   -0.8418    1.2605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3876   -0.0522   -0.0125 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.0240   -0.8419   -1.1351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400    1.3868    0.2350 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.1590    0.3451   -0.4690 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987    0.5761   -0.9427 N   0  0  0  0  0  4  0  0  0  0  0  0
    2.8008   -0.1729   -0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4853    0.5624   -0.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4446   -0.3453    0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6110   -1.6118    0.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5885   -2.0359    1.0422 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5245   -1.0996    0.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8835   -0.9951    1.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5960    0.1332    0.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9690    1.2097    0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7193    2.3236   -0.2585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6119    1.1202   -0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8926   -0.0227    0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8620    0.0040    0.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5710   -0.1298   -1.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6290    1.1931   -1.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4146    1.1061   -0.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6729   -1.1197   -0.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0133   -0.4136    0.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5219    1.5216    0.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2330    0.8379   -1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5766   -2.1403    0.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7820   -2.9602    1.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4024   -1.8236    1.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6716    0.2024    0.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1383    2.3631   -1.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0931    1.9447   -0.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18  9  1  0
 18 12  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
 10 27  1  0
 11 28  1  0
 13 29  1  0
 14 30  1  0
 16 31  1  0
 17 32  1  0
M  CHG  2   4  -1   6   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Serotonin sulfuric acid	Generator
Serotonin sulphate	Generator
Serotonin sulphuric acid	Generator
Serotonin O-sulfate	HMDB
5-Hydroxytryptamine O-sulfate, sulfate	HMDB
5-Hydroxytryptamine O-sulfate	HMDB

Chemical Formula

C₁₀H₁₄N₂O₅S

Average Molecular Weight

274.29

Monoisotopic Molecular Weight

274.062342733

IUPAC Name

2-(5-hydroxy-1H-indol-3-yl)ethan-1-aminium hydrogen sulfate

Traditional Name

serotonin cation hydrogen sulfate

CAS Registry Number

Not Available

SMILES

OS([O-])(=O)=O.[NH3+]CCC1=CNC2=C1C=C(O)C=C2

InChI Identifier

InChI=1S/C10H12N2O.H2O4S/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10;1-5(2,3)4/h1-2,5-6,12-13H,3-4,11H2;(H2,1,2,3,4)

InChI Key

BYNFKPVCVMZGOI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as serotonins. Serotonins are compounds containing a serotonin moiety, which consists of an indole that bears an aminoethyl a position 2 and a hydroxyl group at position 5.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Tryptamines and derivatives

Direct Parent

Serotonins

Alternative Parents

Substituents

Serotonin
Hydroxyindole
3-alkylindole
Indole
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Substituted pyrrole
Benzenoid
Organic sulfuric acid or derivatives
Pyrrole
Heteroaromatic compound
Azacycle
Amine
Organic zwitterion
Organic salt
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Primary amine
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Primary aliphatic amine
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 32966057)

Excreta

Biofluid or Excreta

Urine (PMID: 32966057)

Source

Exogenous

Exogenous (HMDB: HMDB0240717)

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	0.02	ALOGPS
logP	0.48	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	9.31	ChemAxon
pKa (Strongest Basic)	10	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	63.66 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	63.65 m³·mol⁻¹	ChemAxon
Polarizability	19.66 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	144.495	30932474
DeepCCS	[M-H]-	142.099	30932474
DeepCCS	[M-2H]-	175.209	30932474
DeepCCS	[M+Na]+	150.407	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	944.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	245.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	86.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	155.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	120.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	309.4 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	272.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	563.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	638.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	263.0 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	1184.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	231.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	205.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	547.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	325.6 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	247.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Serotonin sulfate	OS([O-])(=O)=O.[NH3+]CCC1=CNC2=C1C=C(O)C=C2	5861.0	Standard polar	33892256
Serotonin sulfate	OS([O-])(=O)=O.[NH3+]CCC1=CNC2=C1C=C(O)C=C2	1528.9	Standard non polar	33892256
Serotonin sulfate	OS([O-])(=O)=O.[NH3+]CCC1=CNC2=C1C=C(O)C=C2	3165.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Serotonin sulfate,1TMS,isomer #1	C[Si](C)(C)OC1=CC=C2[NH]C=C(CC[NH3+])C2=C1	2009.0	Semi standard non polar	33892256
Serotonin sulfate,1TMS,isomer #2	C[Si](C)(C)OS(=O)(=O)[O-]	1038.7	Semi standard non polar	33892256
Serotonin sulfate,1TMS,isomer #3	C[Si](C)(C)N1C=C(CC[NH3+])C2=CC(O)=CC=C21	2028.0	Semi standard non polar	33892256
Serotonin sulfate,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C2C(=C1)C(CC[NH3+])=CN2[Si](C)(C)C	2051.0	Semi standard non polar	33892256
Serotonin sulfate,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C2C(=C1)C(CC[NH3+])=CN2[Si](C)(C)C	1951.7	Standard non polar	33892256
Serotonin sulfate,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C2C(=C1)C(CC[NH3+])=CN2[Si](C)(C)C	2081.1	Standard polar	33892256
Serotonin sulfate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2[NH]C=C(CC[NH3+])C2=C1	2271.2	Semi standard non polar	33892256
Serotonin sulfate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OS(=O)(=O)[O-]	1295.7	Semi standard non polar	33892256
Serotonin sulfate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C=C(CC[NH3+])C2=CC(O)=CC=C21	2287.4	Semi standard non polar	33892256
Serotonin sulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)C(CC[NH3+])=CN2[Si](C)(C)C(C)(C)C	2518.3	Semi standard non polar	33892256
Serotonin sulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)C(CC[NH3+])=CN2[Si](C)(C)C(C)(C)C	2403.2	Standard non polar	33892256
Serotonin sulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)C(CC[NH3+])=CN2[Si](C)(C)C(C)(C)C	2272.2	Standard polar	33892256

Spectra

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

16952

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

17948

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 Serotonin sulfate (HMDB0240717)

MOL for HMDB0240717 (Serotonin sulfate)

3D MOL for HMDB0240717 (Serotonin sulfate)

3D SDF for HMDB0240717 (Serotonin sulfate)

3D-SDF for HMDB0240717 (Serotonin sulfate)

PDB for HMDB0240717 (Serotonin sulfate)

3D PDB for HMDB0240717 (Serotonin sulfate)

SMILES for HMDB0240717 (Serotonin sulfate)

INCHI for HMDB0240717 (Serotonin sulfate)

Structure for HMDB0240717 (Serotonin sulfate)

3D Structure for HMDB0240717 (Serotonin sulfate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized