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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2013-07-04 19:02:31 UTC

Update Date

2019-07-23 07:15:11 UTC

HMDB ID

HMDB0060834

Secondary Accession Numbers

HMDB60834

Metabolite Identification

Common Name

N-Acetylserotonin sulfate

Description

N-Acetylserotonin sulfate belongs to the class of organic compounds known as n-acetyl-2-arylethylamines. N-acetyl-2-arylethylamines are compounds containing an acetamide group that is N-linked to an arylethylamine. N-Acetylserotonin sulfate is an extremely weak basic (essentially neutral) compound (based on its pKa). In animals, circulating levels of the hormone melatonin vary in a daily cycle, thereby allowing the entrainment of the circadian rhythms of several biological functions. Melatonin Listen/ˌmɛləˈtoʊnɪn/, also known chemically as N-acetyl-5-methoxytryptamine, is a naturally occurring compound found in animals, plants, and microbes. N-Acetylserotonin sulfate is a metabolite of melatonin.

Structure

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

HMDB0060834
     RDKit          3D
N-Acetylserotonin sulfate
 34 35  0  0  0  0  0  0  0  0999 V2000
   -4.5904   -0.3754   -2.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3190   -0.2424   -1.7111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5747    0.7606   -1.9261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9960   -1.2374   -0.7674 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8013   -1.1873    0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7825    0.0427    0.8829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5500    0.1161    1.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4623   -0.1559    3.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8303    0.0416    3.3949 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5449    0.4207    2.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8841    0.7371    2.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3819    1.1054    0.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5212    1.1537   -0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9585    1.5169   -1.4171 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5120    0.2556   -2.4393 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.7559    0.7670   -3.1097 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4159   -0.0069   -3.4332 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8400   -1.1299   -1.5386 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1849    0.8453   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6997    0.4771    1.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1477    0.5905   -2.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1999   -1.1853   -2.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2917   -0.6802   -3.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6459   -2.0384   -0.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8923   -1.1735   -0.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7590   -2.0568    0.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6967    0.0522    1.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8170    0.9305    0.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2770   -0.4668    3.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2472   -0.0797    4.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5565    0.6918    2.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4224    1.3505    0.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5562   -0.9663   -0.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4918    0.8797   -0.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  2  0
 15 18  1  0
 13 19  1  0
 19 20  2  0
 20  7  1  0
 20 10  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  8 29  1  0
  9 30  1  0
 11 31  1  0
 12 32  1  0
 18 33  1  0
 19 34  1  0
M  END


  Mrv1652309121709242D          

 20 21  0  0  0  0            999 V2000
   -4.2080   -0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4935   -1.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4935   -2.0596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7791   -0.8221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0646   -1.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3501   -0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6357   -1.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5494   -2.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2575   -2.2266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6700   -1.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1180   -0.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3730   -0.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1799    0.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320   -0.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4770   -1.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4349    0.8418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2418    1.0133    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0488    1.1848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4134    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0703    1.8203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060834

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)NCCC1=CNC2=C1C=C(OS(O)(=O)=O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C12H14N2O5S/c1-8(15)13-5-4-9-7-14-12-3-2-10(6-11(9)12)19-20(16,17)18/h2-3,6-7,14H,4-5H2,1H3,(H,13,15)(H,16,17,18)

> <INCHI_KEY>
UCAJZNVFRVLULS-UHFFFAOYSA-N

> <FORMULA>
C12H14N2O5S

> <MOLECULAR_WEIGHT>
298.315

> <EXACT_MASS>
298.062342258

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
28.63780998260667

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[3-(2-acetamidoethyl)-1H-indol-5-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
-0.62

> <JCHEM_LOGP>
-1.1189699458071132

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.127673200439602

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.946322712776797

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3328015776822082

> <JCHEM_POLAR_SURFACE_AREA>
108.49000000000001

> <JCHEM_REFRACTIVITY>
71.78940000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[3-(2-acetamidoethyl)-1H-indol-5-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060834
     RDKit          3D
N-Acetylserotonin sulfate
 34 35  0  0  0  0  0  0  0  0999 V2000
   -4.5904   -0.3754   -2.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3190   -0.2424   -1.7111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5747    0.7606   -1.9261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9960   -1.2374   -0.7674 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8013   -1.1873    0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7825    0.0427    0.8829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5500    0.1161    1.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4623   -0.1559    3.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8303    0.0416    3.3949 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5449    0.4207    2.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8841    0.7371    2.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3819    1.1054    0.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5212    1.1537   -0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9585    1.5169   -1.4171 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5120    0.2556   -2.4393 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.7559    0.7670   -3.1097 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4159   -0.0069   -3.4332 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8400   -1.1299   -1.5386 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1849    0.8453   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6997    0.4771    1.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1477    0.5905   -2.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1999   -1.1853   -2.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2917   -0.6802   -3.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6459   -2.0384   -0.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8923   -1.1735   -0.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7590   -2.0568    0.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6967    0.0522    1.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8170    0.9305    0.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2770   -0.4668    3.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2472   -0.0797    4.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5565    0.6918    2.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4224    1.3505    0.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5562   -0.9663   -0.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4918    0.8797   -0.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  2  0
 15 18  1  0
 13 19  1  0
 19 20  2  0
 20  7  1  0
 20 10  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  8 29  1  0
  9 30  1  0
 11 31  1  0
 12 32  1  0
 18 33  1  0
 19 34  1  0
M  END

HEADER    PROTEIN                                 12-SEP-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-17         0                                  
HETATM    1  C   UNK     0      -7.855  -1.535   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.521  -2.305   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -6.521  -3.845   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      -5.188  -1.535   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -3.854  -2.305   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.520  -1.535   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.187  -2.305   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.026  -3.836   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       0.481  -4.156   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       1.251  -2.823   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.220  -1.678   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.696  -0.214   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.203   0.107   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.233  -1.038   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.757  -2.502   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.678   1.571   0.000  0.00  0.00           O+0
HETATM   17  S   UNK     0       4.185   1.891   0.000  0.00  0.00           S+0
HETATM   18  O   UNK     0       5.691   2.212   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       4.505   0.385   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       3.865   3.398   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10    7   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16   13   17                                                       
CONECT   17   16   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END

COMPND    HMDB0060834
HETATM    1  C1  UNL     1      -4.590  -0.375  -2.490  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.319  -0.242  -1.711  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.575   0.761  -1.926  1.00  0.00           O  
HETATM    4  N1  UNL     1      -2.996  -1.237  -0.767  1.00  0.00           N  
HETATM    5  C3  UNL     1      -1.801  -1.187   0.024  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.783   0.043   0.883  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.550   0.116   1.719  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.462  -0.156   3.069  1.00  0.00           C  
HETATM    9  N2  UNL     1       0.830   0.042   3.395  1.00  0.00           N  
HETATM   10  C7  UNL     1       1.545   0.421   2.320  1.00  0.00           C  
HETATM   11  C8  UNL     1       2.884   0.737   2.138  1.00  0.00           C  
HETATM   12  C9  UNL     1       3.382   1.105   0.906  1.00  0.00           C  
HETATM   13  C10 UNL     1       2.521   1.154  -0.150  1.00  0.00           C  
HETATM   14  O2  UNL     1       2.958   1.517  -1.417  1.00  0.00           O  
HETATM   15  S1  UNL     1       3.512   0.256  -2.439  1.00  0.00           S  
HETATM   16  O3  UNL     1       4.756   0.767  -3.110  1.00  0.00           O  
HETATM   17  O4  UNL     1       2.416  -0.007  -3.433  1.00  0.00           O  
HETATM   18  O5  UNL     1       3.840  -1.130  -1.539  1.00  0.00           O  
HETATM   19  C11 UNL     1       1.185   0.845  -0.004  1.00  0.00           C  
HETATM   20  C12 UNL     1       0.700   0.477   1.243  1.00  0.00           C  
HETATM   21  H1  UNL     1      -5.148   0.590  -2.499  1.00  0.00           H  
HETATM   22  H2  UNL     1      -5.200  -1.185  -2.050  1.00  0.00           H  
HETATM   23  H3  UNL     1      -4.292  -0.680  -3.505  1.00  0.00           H  
HETATM   24  H4  UNL     1      -3.646  -2.038  -0.638  1.00  0.00           H  
HETATM   25  H5  UNL     1      -0.892  -1.173  -0.619  1.00  0.00           H  
HETATM   26  H6  UNL     1      -1.759  -2.057   0.725  1.00  0.00           H  
HETATM   27  H7  UNL     1      -2.697   0.052   1.531  1.00  0.00           H  
HETATM   28  H8  UNL     1      -1.817   0.930   0.232  1.00  0.00           H  
HETATM   29  H9  UNL     1      -1.277  -0.467   3.728  1.00  0.00           H  
HETATM   30  H10 UNL     1       1.247  -0.080   4.359  1.00  0.00           H  
HETATM   31  H11 UNL     1       3.557   0.692   2.998  1.00  0.00           H  
HETATM   32  H12 UNL     1       4.422   1.351   0.766  1.00  0.00           H  
HETATM   33  H13 UNL     1       4.556  -0.966  -0.904  1.00  0.00           H  
HETATM   34  H14 UNL     1       0.492   0.880  -0.836  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3    3    4
CONECT    4    5   24
CONECT    5    6   25   26
CONECT    6    7   27   28
CONECT    7    8    8   20
CONECT    8    9   29
CONECT    9   10   30
CONECT   10   11   11   20
CONECT   11   12   31
CONECT   12   13   13   32
CONECT   13   14   19
CONECT   14   15
CONECT   15   16   16   17   17
CONECT   15   18
CONECT   18   33
CONECT   19   20   20   34
END

HMDB0060834
     RDKit          3D
N-Acetylserotonin sulfate
 34 35  0  0  0  0  0  0  0  0999 V2000
   -4.5904   -0.3754   -2.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3190   -0.2424   -1.7111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5747    0.7606   -1.9261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9960   -1.2374   -0.7674 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8013   -1.1873    0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7825    0.0427    0.8829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5500    0.1161    1.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4623   -0.1559    3.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8303    0.0416    3.3949 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5449    0.4207    2.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8841    0.7371    2.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3819    1.1054    0.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5212    1.1537   -0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9585    1.5169   -1.4171 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5120    0.2556   -2.4393 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.7559    0.7670   -3.1097 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4159   -0.0069   -3.4332 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8400   -1.1299   -1.5386 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1849    0.8453   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6997    0.4771    1.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1477    0.5905   -2.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1999   -1.1853   -2.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2917   -0.6802   -3.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6459   -2.0384   -0.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8923   -1.1735   -0.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7590   -2.0568    0.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6967    0.0522    1.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8170    0.9305    0.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2770   -0.4668    3.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2472   -0.0797    4.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5565    0.6918    2.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4224    1.3505    0.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5562   -0.9663   -0.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4918    0.8797   -0.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  2  0
 15 18  1  0
 13 19  1  0
 19 20  2  0
 20  7  1  0
 20 10  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  8 29  1  0
  9 30  1  0
 11 31  1  0
 12 32  1  0
 18 33  1  0
 19 34  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
N-Acetylserotonin sulfuric acid	Generator
N-Acetylserotonin sulphate	Generator
N-Acetylserotonin sulphuric acid	Generator
N-{2-[5-(sulfooxy)-1H-indol-3-yl]ethyl}ethanimidate	Generator
N-{2-[5-(sulphooxy)-1H-indol-3-yl]ethyl}ethanimidate	Generator
N-{2-[5-(sulphooxy)-1H-indol-3-yl]ethyl}ethanimidic acid	Generator

Chemical Formula

C₁₂H₁₄N₂O₅S

Average Molecular Weight

298.315

Monoisotopic Molecular Weight

298.062342258

IUPAC Name

[3-(2-acetamidoethyl)-1H-indol-5-yl]oxidanesulfonic acid

Traditional Name

[3-(2-acetamidoethyl)-1H-indol-5-yl]oxidanesulfonic acid

CAS Registry Number

94840-68-3

SMILES

CC(=O)NCCC1=CNC2=C1C=C(OS(O)(=O)=O)C=C2

InChI Identifier

InChI=1S/C12H14N2O5S/c1-8(15)13-5-4-9-7-14-12-3-2-10(6-11(9)12)19-20(16,17)18/h2-3,6-7,14H,4-5H2,1H3,(H,13,15)(H,16,17,18)

InChI Key

UCAJZNVFRVLULS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acetyl-2-arylethylamines. N-acetyl-2-arylethylamines are compounds containing an acetamide group that is N-linked to an arylethylamine.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

N-acetyl-2-arylethylamines

Alternative Parents

Substituents

N-acetyl-2-arylethylamine
Arylsulfate
3-alkylindole
Indole
Indole or derivatives
Benzenoid
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Substituted pyrrole
Organic sulfuric acid or derivatives
Pyrrole
Heteroaromatic compound
Secondary carboxylic acid amide
Azacycle
Organoheterocyclic compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

a small molecule (CPD-12017 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060834)

Organ

Kidney (HMDB: HMDB0060834)
Liver (HMDB: HMDB0060834)

Excreta

Biofluid or Excreta

Urine (PMID: 21905751)

Cellular substructure

Cytoplasm (HMDB: HMDB0060834)

Source

Endogenous

Endogenous (HMDB: HMDB0060834)

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
Water Solubility	0.048 g/L	ALOGPS
logP	-0.62	ALOGPS
logP	-1.1	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	-1.9	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	108.49 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	71.79 m³·mol⁻¹	ChemAxon
Polarizability	28.64 Å³	ChemAxon
Number of Rings	2	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]+	170.168	31661259
DarkChem	[M-H]-	165.871	31661259
DeepCCS	[M+H]+	163.901	30932474
DeepCCS	[M-H]-	161.543	30932474
DeepCCS	[M-2H]-	194.428	30932474
DeepCCS	[M+Na]+	169.994	30932474
AllCCS	[M+H]+	165.9	32859911
AllCCS	[M+H-H2O]+	162.6	32859911
AllCCS	[M+NH4]+	169.0	32859911
AllCCS	[M+Na]+	169.9	32859911
AllCCS	[M-H]-	164.6	32859911
AllCCS	[M+Na-2H]-	164.5	32859911
AllCCS	[M+HCOO]-	164.6	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. Predicted by Afia on May 17, 2022.	5.61 minutes	32390414
Predicted by Siyang on May 30, 2022	11.0588 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.39 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1413.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	272.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	113.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	167.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	114.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	322.2 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	357.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	113.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	805.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	349.9 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	1272.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	274.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	239.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	360.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	169.3 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	145.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Acetylserotonin sulfate	CC(=O)NCCC1=CNC2=C1C=C(OS(O)(=O)=O)C=C2	4583.5	Standard polar	33892256
N-Acetylserotonin sulfate	CC(=O)NCCC1=CNC2=C1C=C(OS(O)(=O)=O)C=C2	2453.6	Standard non polar	33892256
N-Acetylserotonin sulfate	CC(=O)NCCC1=CNC2=C1C=C(OS(O)(=O)=O)C=C2	2992.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-Acetylserotonin sulfate,1TMS,isomer #1	CC(=O)NCCC1=C[NH]C2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C12	2885.1	Semi standard non polar	33892256
N-Acetylserotonin sulfate,1TMS,isomer #1	CC(=O)NCCC1=C[NH]C2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C12	2739.7	Standard non polar	33892256
N-Acetylserotonin sulfate,1TMS,isomer #1	CC(=O)NCCC1=C[NH]C2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C12	3974.7	Standard polar	33892256
N-Acetylserotonin sulfate,1TMS,isomer #2	CC(=O)N(CCC1=C[NH]C2=CC=C(OS(=O)(=O)O)C=C12)[Si](C)(C)C	2831.7	Semi standard non polar	33892256
N-Acetylserotonin sulfate,1TMS,isomer #2	CC(=O)N(CCC1=C[NH]C2=CC=C(OS(=O)(=O)O)C=C12)[Si](C)(C)C	2859.4	Standard non polar	33892256
N-Acetylserotonin sulfate,1TMS,isomer #2	CC(=O)N(CCC1=C[NH]C2=CC=C(OS(=O)(=O)O)C=C12)[Si](C)(C)C	4111.4	Standard polar	33892256
N-Acetylserotonin sulfate,1TMS,isomer #3	CC(=O)NCCC1=CN([Si](C)(C)C)C2=CC=C(OS(=O)(=O)O)C=C12	2923.9	Semi standard non polar	33892256
N-Acetylserotonin sulfate,1TMS,isomer #3	CC(=O)NCCC1=CN([Si](C)(C)C)C2=CC=C(OS(=O)(=O)O)C=C12	2805.8	Standard non polar	33892256
N-Acetylserotonin sulfate,1TMS,isomer #3	CC(=O)NCCC1=CN([Si](C)(C)C)C2=CC=C(OS(=O)(=O)O)C=C12	4142.1	Standard polar	33892256
N-Acetylserotonin sulfate,2TMS,isomer #1	CC(=O)N(CCC1=C[NH]C2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C12)[Si](C)(C)C	2773.9	Semi standard non polar	33892256
N-Acetylserotonin sulfate,2TMS,isomer #1	CC(=O)N(CCC1=C[NH]C2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C12)[Si](C)(C)C	2917.5	Standard non polar	33892256
N-Acetylserotonin sulfate,2TMS,isomer #1	CC(=O)N(CCC1=C[NH]C2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C12)[Si](C)(C)C	3686.4	Standard polar	33892256
N-Acetylserotonin sulfate,2TMS,isomer #2	CC(=O)NCCC1=CN([Si](C)(C)C)C2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C12	2904.2	Semi standard non polar	33892256
N-Acetylserotonin sulfate,2TMS,isomer #2	CC(=O)NCCC1=CN([Si](C)(C)C)C2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C12	2856.2	Standard non polar	33892256
N-Acetylserotonin sulfate,2TMS,isomer #2	CC(=O)NCCC1=CN([Si](C)(C)C)C2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C12	3692.7	Standard polar	33892256
N-Acetylserotonin sulfate,2TMS,isomer #3	CC(=O)N(CCC1=CN([Si](C)(C)C)C2=CC=C(OS(=O)(=O)O)C=C12)[Si](C)(C)C	2845.0	Semi standard non polar	33892256
N-Acetylserotonin sulfate,2TMS,isomer #3	CC(=O)N(CCC1=CN([Si](C)(C)C)C2=CC=C(OS(=O)(=O)O)C=C12)[Si](C)(C)C	2979.7	Standard non polar	33892256
N-Acetylserotonin sulfate,2TMS,isomer #3	CC(=O)N(CCC1=CN([Si](C)(C)C)C2=CC=C(OS(=O)(=O)O)C=C12)[Si](C)(C)C	3745.0	Standard polar	33892256
N-Acetylserotonin sulfate,3TMS,isomer #1	CC(=O)N(CCC1=CN([Si](C)(C)C)C2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C12)[Si](C)(C)C	2816.8	Semi standard non polar	33892256
N-Acetylserotonin sulfate,3TMS,isomer #1	CC(=O)N(CCC1=CN([Si](C)(C)C)C2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C12)[Si](C)(C)C	3022.3	Standard non polar	33892256
N-Acetylserotonin sulfate,3TMS,isomer #1	CC(=O)N(CCC1=CN([Si](C)(C)C)C2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C12)[Si](C)(C)C	3453.5	Standard polar	33892256
N-Acetylserotonin sulfate,1TBDMS,isomer #1	CC(=O)NCCC1=C[NH]C2=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C12	3157.7	Semi standard non polar	33892256
N-Acetylserotonin sulfate,1TBDMS,isomer #1	CC(=O)NCCC1=C[NH]C2=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C12	3000.0	Standard non polar	33892256
N-Acetylserotonin sulfate,1TBDMS,isomer #1	CC(=O)NCCC1=C[NH]C2=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C12	3969.0	Standard polar	33892256
N-Acetylserotonin sulfate,1TBDMS,isomer #2	CC(=O)N(CCC1=C[NH]C2=CC=C(OS(=O)(=O)O)C=C12)[Si](C)(C)C(C)(C)C	3092.7	Semi standard non polar	33892256
N-Acetylserotonin sulfate,1TBDMS,isomer #2	CC(=O)N(CCC1=C[NH]C2=CC=C(OS(=O)(=O)O)C=C12)[Si](C)(C)C(C)(C)C	3069.1	Standard non polar	33892256
N-Acetylserotonin sulfate,1TBDMS,isomer #2	CC(=O)N(CCC1=C[NH]C2=CC=C(OS(=O)(=O)O)C=C12)[Si](C)(C)C(C)(C)C	4076.3	Standard polar	33892256
N-Acetylserotonin sulfate,1TBDMS,isomer #3	CC(=O)NCCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(OS(=O)(=O)O)C=C12	3181.1	Semi standard non polar	33892256
N-Acetylserotonin sulfate,1TBDMS,isomer #3	CC(=O)NCCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(OS(=O)(=O)O)C=C12	3006.0	Standard non polar	33892256
N-Acetylserotonin sulfate,1TBDMS,isomer #3	CC(=O)NCCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(OS(=O)(=O)O)C=C12	4095.3	Standard polar	33892256
N-Acetylserotonin sulfate,2TBDMS,isomer #1	CC(=O)N(CCC1=C[NH]C2=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C12)[Si](C)(C)C(C)(C)C	3272.8	Semi standard non polar	33892256
N-Acetylserotonin sulfate,2TBDMS,isomer #1	CC(=O)N(CCC1=C[NH]C2=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C12)[Si](C)(C)C(C)(C)C	3380.6	Standard non polar	33892256
N-Acetylserotonin sulfate,2TBDMS,isomer #1	CC(=O)N(CCC1=C[NH]C2=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C12)[Si](C)(C)C(C)(C)C	3686.7	Standard polar	33892256
N-Acetylserotonin sulfate,2TBDMS,isomer #2	CC(=O)NCCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C12	3372.8	Semi standard non polar	33892256
N-Acetylserotonin sulfate,2TBDMS,isomer #2	CC(=O)NCCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C12	3309.8	Standard non polar	33892256
N-Acetylserotonin sulfate,2TBDMS,isomer #2	CC(=O)NCCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C12	3684.5	Standard polar	33892256
N-Acetylserotonin sulfate,2TBDMS,isomer #3	CC(=O)N(CCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(OS(=O)(=O)O)C=C12)[Si](C)(C)C(C)(C)C	3310.9	Semi standard non polar	33892256
N-Acetylserotonin sulfate,2TBDMS,isomer #3	CC(=O)N(CCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(OS(=O)(=O)O)C=C12)[Si](C)(C)C(C)(C)C	3389.1	Standard non polar	33892256
N-Acetylserotonin sulfate,2TBDMS,isomer #3	CC(=O)N(CCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(OS(=O)(=O)O)C=C12)[Si](C)(C)C(C)(C)C	3735.1	Standard polar	33892256
N-Acetylserotonin sulfate,3TBDMS,isomer #1	CC(=O)N(CCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C12)[Si](C)(C)C(C)(C)C	3476.3	Semi standard non polar	33892256
N-Acetylserotonin sulfate,3TBDMS,isomer #1	CC(=O)N(CCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C12)[Si](C)(C)C(C)(C)C	3690.4	Standard non polar	33892256
N-Acetylserotonin sulfate,3TBDMS,isomer #1	CC(=O)N(CCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C12)[Si](C)(C)C(C)(C)C	3571.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylserotonin sulfate GC-MS (Non-derivatized) - 70eV, Positive	splash10-000x-8490000000-fb2a8d9838eba9e8f519	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylserotonin sulfate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylserotonin 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 - N-Acetylserotonin sulfate 10V, Positive-QTOF	splash10-0a4j-0090000000-5b5d8789be614885bce3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylserotonin sulfate 20V, Positive-QTOF	splash10-0a4r-0390000000-63ec1c0dc30e0a7e7768	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylserotonin sulfate 40V, Positive-QTOF	splash10-0006-2940000000-81ac1cc4246a93536e85	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylserotonin sulfate 10V, Negative-QTOF	splash10-0002-1090000000-c384683e0cc65d7314a6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylserotonin sulfate 20V, Negative-QTOF	splash10-0avj-3490000000-b2943ecaebd008d67991	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylserotonin sulfate 40V, Negative-QTOF	splash10-0a4l-9200000000-217540fe6d856301b699	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylserotonin sulfate 10V, Positive-QTOF	splash10-0005-0090000000-c51314b8733c513c675f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylserotonin sulfate 20V, Positive-QTOF	splash10-06r6-0960000000-d1c5f69b64fb5802f8a5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylserotonin sulfate 40V, Positive-QTOF	splash10-0006-1900000000-1bc1f50da74825a102fb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylserotonin sulfate 10V, Negative-QTOF	splash10-052b-2090000000-21e1e6e7de9d14a43e4f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylserotonin sulfate 20V, Negative-QTOF	splash10-01ot-7090000000-e25c7892de8289df567f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylserotonin sulfate 40V, Negative-QTOF	splash10-000y-9520000000-cffd73864c32a2b905a6	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	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	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Metabolic syndrome	21905751	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Type 2 diabetes mellitus or three or more major cardiovascular risk factors	24882253	details

Associated Disorders and Diseases

Disease References

Metabolic syndrome
Tulipani S, Llorach R, Jauregui O, Lopez-Uriarte P, Garcia-Aloy M, Bullo M, Salas-Salvado J, Andres-Lacueva C: Metabolomics unveils urinary changes in subjects with metabolic syndrome following 12-week nut consumption. J Proteome Res. 2011 Nov 4;10(11):5047-58. doi: 10.1021/pr200514h. Epub 2011 Sep 29. [PubMed:21905751 ]

Associated OMIM IDs

605552 (Metabolic syndrome)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

45479248

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 N-Acetylserotonin sulfate (HMDB0060834)

MOL for HMDB0060834 (N-Acetylserotonin sulfate)

3D MOL for HMDB0060834 (N-Acetylserotonin sulfate)

3D SDF for HMDB0060834 (N-Acetylserotonin sulfate)

3D-SDF for HMDB0060834 (N-Acetylserotonin sulfate)

PDB for HMDB0060834 (N-Acetylserotonin sulfate)

3D PDB for HMDB0060834 (N-Acetylserotonin sulfate)

SMILES for HMDB0060834 (N-Acetylserotonin sulfate)

INCHI for HMDB0060834 (N-Acetylserotonin sulfate)

Structure for HMDB0060834 (N-Acetylserotonin sulfate)

3D Structure for HMDB0060834 (N-Acetylserotonin sulfate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra