Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-13 11:40:40 UTC

Update Date

2019-07-23 06:35:05 UTC

HMDB ID

HMDB0041815

Secondary Accession Numbers

HMDB41815

Metabolite Identification

Common Name

6-Sulfatoxymelatonin

Description

6-Sulfatoxymelatonin 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. 6-Sulfatoxymelatonin has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make 6-sulfatoxymelatonin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 6-Sulfatoxymelatonin.

Structure

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

HMDB0041815
     RDKit          3D
6-Sulfatoxymelatonin
 38 39  0  0  0  0  0  0  0  0999 V2000
    3.0134   -3.0129   -0.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5500   -1.7085   -0.4081 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7489   -0.5851   -0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3762   -0.7138   -0.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5608    0.4064   -0.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8043    0.5839   -0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.5172   -0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2063    0.0003   -0.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1743   -1.0527   -0.5137 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3798   -0.9817   -0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9908    0.2015    0.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1807   -2.1112   -0.2725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9998    1.9399   -0.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1967    2.5469   -0.2072 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1805    1.6328   -0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5747    1.7581   -0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3778    0.6392   -0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7641    0.7244   -0.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6888    0.6971    1.1668 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.1486    0.6946    0.7471 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4752   -0.5218    1.9965 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4497    2.0480    2.1357 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7872   -3.7656   -0.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2867   -3.1071    0.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5109   -3.0942   -1.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8782   -1.6851   -0.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6580   -1.2819    0.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6152   -1.0427   -1.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3522    0.6604   -1.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4334    0.6070    0.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5785    1.1571    0.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8070    0.1881    1.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0754    0.2167    0.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9402   -3.0229    0.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9636    2.4383   -0.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4010    3.5861   -0.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0346    2.7322   -0.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9419    2.7452    1.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
  6 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  2  0
 19 22  1  0
 17  3  1  0
 15  5  2  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
 11 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 16 37  1  0
 22 38  1  0
M  END

  Mrv1652304062013052D          

 24 25  0  0  0  0            999 V2000
    2.4751   -1.9630    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -1.1379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    0.5120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0772    1.6455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -2.7881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.9630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -1.9630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3992   -0.9769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7190    2.0894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3992    0.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    0.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6555    1.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185   -0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8806   -0.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4628    1.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040    0.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040   -1.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894    0.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894   -0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5263    2.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    1.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7826    3.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5580   -1.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3775    2.4702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  2 19  1  0  0  0  0
  3 18  1  0  0  0  0
  3 21  1  0  0  0  0
  4 20  2  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 23  1  0  0  0  0
  9 15  1  0  0  0  0
  9 20  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 15  1  0  0  0  0
 13 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041815

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]N(CCC1=CN([H])C2=CC(OS(O)(=O)=O)=C(OC)C=C12)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H16N2O6S/c1-8(16)14-4-3-9-7-15-11-6-13(21-22(17,18)19)12(20-2)5-10(9)11/h5-7,15H,3-4H2,1-2H3,(H,14,16)(H,17,18,19)

> <INCHI_KEY>
QQEILXDLZRLTME-UHFFFAOYSA-N

> <FORMULA>
C13H16N2O6S

> <MOLECULAR_WEIGHT>
328.341

> <EXACT_MASS>
328.072906944

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
31.864269786413253

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{2-[5-methoxy-6-(sulfooxy)-1H-indol-3-yl]ethyl}ethanimidic acid

> <ALOGPS_LOGP>
-0.40

> <JCHEM_LOGP>
-0.20434230493361458

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.9774157762154

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.051482195062822

> <JCHEM_PKA_STRONGEST_BASIC>
3.9590470401676434

> <JCHEM_POLAR_SURFACE_AREA>
121.21000000000001

> <JCHEM_REFRACTIVITY>
78.7743

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{2-[5-methoxy-6-(sulfooxy)-1H-indol-3-yl]ethyl}ethanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041815
     RDKit          3D
6-Sulfatoxymelatonin
 38 39  0  0  0  0  0  0  0  0999 V2000
    3.0134   -3.0129   -0.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5500   -1.7085   -0.4081 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7489   -0.5851   -0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3762   -0.7138   -0.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5608    0.4064   -0.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8043    0.5839   -0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.5172   -0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2063    0.0003   -0.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1743   -1.0527   -0.5137 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3798   -0.9817   -0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9908    0.2015    0.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1807   -2.1112   -0.2725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9998    1.9399   -0.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1967    2.5469   -0.2072 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1805    1.6328   -0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5747    1.7581   -0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3778    0.6392   -0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7641    0.7244   -0.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6888    0.6971    1.1668 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.1486    0.6946    0.7471 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4752   -0.5218    1.9965 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4497    2.0480    2.1357 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7872   -3.7656   -0.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2867   -3.1071    0.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5109   -3.0942   -1.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8782   -1.6851   -0.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6580   -1.2819    0.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6152   -1.0427   -1.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3522    0.6604   -1.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4334    0.6070    0.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5785    1.1571    0.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8070    0.1881    1.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0754    0.2167    0.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9402   -3.0229    0.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9636    2.4383   -0.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4010    3.5861   -0.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0346    2.7322   -0.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9419    2.7452    1.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
  6 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  2  0
 19 22  1  0
 17  3  1  0
 15  5  2  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
 11 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 16 37  1  0
 22 38  1  0
M  END

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  S   UNK     0       4.620  -3.664   0.000  0.00  0.00           S+0
HETATM    2  O   UNK     0       4.620  -2.124   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       4.620   0.956   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      15.077   3.072   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       4.620  -5.204   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       3.080  -3.664   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       6.160  -3.664   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      10.079  -1.824   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0      12.542   3.900   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      10.079   0.655   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.621   0.186   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.557   2.119   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.621  -1.354   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.977  -0.584   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.064   2.436   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.287   0.956   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.287  -2.124   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.954   0.186   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.954  -1.354   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.049   4.218   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.620   2.496   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.528   5.682   0.000  0.00  0.00           C+0
HETATM   23  H   UNK     0      10.375  -2.731   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0      11.905   4.611   0.000  0.00  0.00           H+0
CONECT    1    2    5    6    7                                             
CONECT    2    1   19                                                       
CONECT    3   18   21                                                       
CONECT    4   20                                                            
CONECT    5    1                                                            
CONECT    6    1                                                            
CONECT    7    1                                                            
CONECT    8   13   14   23                                                  
CONECT    9   15   20   24                                                  
CONECT   10   11   12   14                                                  
CONECT   11   10   13   16                                                  
CONECT   12   10   15                                                       
CONECT   13    8   11   17                                                  
CONECT   14    8   10                                                       
CONECT   15    9   12                                                       
CONECT   16   11   18                                                       
CONECT   17   13   19                                                       
CONECT   18    3   16   19                                                  
CONECT   19    2   17   18                                                  
CONECT   20    4    9   22                                                  
CONECT   21    3                                                            
CONECT   22   20                                                            
CONECT   23    8                                                            
CONECT   24    9                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0041815
HETATM    1  C1  UNL     1       3.013  -3.013  -0.499  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.550  -1.708  -0.408  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.749  -0.585  -0.353  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.376  -0.714  -0.388  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.561   0.406  -0.333  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.804   0.584  -0.348  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.786  -0.517  -0.435  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.206   0.000  -0.430  1.00  0.00           C  
HETATM    9  N1  UNL     1      -4.174  -1.053  -0.514  1.00  0.00           N  
HETATM   10  C8  UNL     1      -5.380  -0.982  -0.108  1.00  0.00           C  
HETATM   11  C9  UNL     1      -5.991   0.201   0.521  1.00  0.00           C  
HETATM   12  O2  UNL     1      -6.181  -2.111  -0.272  1.00  0.00           O  
HETATM   13  C10 UNL     1      -1.000   1.940  -0.268  1.00  0.00           C  
HETATM   14  N2  UNL     1       0.197   2.547  -0.207  1.00  0.00           N  
HETATM   15  C11 UNL     1       1.180   1.633  -0.245  1.00  0.00           C  
HETATM   16  C12 UNL     1       2.575   1.758  -0.211  1.00  0.00           C  
HETATM   17  C13 UNL     1       3.378   0.639  -0.265  1.00  0.00           C  
HETATM   18  O3  UNL     1       4.764   0.724  -0.234  1.00  0.00           O  
HETATM   19  S1  UNL     1       5.689   0.697   1.167  1.00  0.00           S  
HETATM   20  O4  UNL     1       7.149   0.695   0.747  1.00  0.00           O  
HETATM   21  O5  UNL     1       5.475  -0.522   1.997  1.00  0.00           O  
HETATM   22  O6  UNL     1       5.450   2.048   2.136  1.00  0.00           O  
HETATM   23  H1  UNL     1       3.787  -3.766  -0.331  1.00  0.00           H  
HETATM   24  H2  UNL     1       2.287  -3.107   0.345  1.00  0.00           H  
HETATM   25  H3  UNL     1       2.511  -3.094  -1.492  1.00  0.00           H  
HETATM   26  H4  UNL     1       0.878  -1.685  -0.457  1.00  0.00           H  
HETATM   27  H5  UNL     1      -1.658  -1.282   0.359  1.00  0.00           H  
HETATM   28  H6  UNL     1      -1.615  -1.043  -1.397  1.00  0.00           H  
HETATM   29  H7  UNL     1      -3.352   0.660  -1.318  1.00  0.00           H  
HETATM   30  H8  UNL     1      -3.433   0.607   0.456  1.00  0.00           H  
HETATM   31  H9  UNL     1      -5.579   1.157   0.144  1.00  0.00           H  
HETATM   32  H10 UNL     1      -5.807   0.188   1.634  1.00  0.00           H  
HETATM   33  H11 UNL     1      -7.075   0.217   0.285  1.00  0.00           H  
HETATM   34  H12 UNL     1      -5.940  -3.023   0.062  1.00  0.00           H  
HETATM   35  H13 UNL     1      -1.964   2.438  -0.255  1.00  0.00           H  
HETATM   36  H14 UNL     1       0.401   3.586  -0.139  1.00  0.00           H  
HETATM   37  H15 UNL     1       3.035   2.732  -0.142  1.00  0.00           H  
HETATM   38  H16 UNL     1       4.942   2.745   1.640  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3
CONECT    3    4    4   17
CONECT    4    5   26
CONECT    5    6   15   15
CONECT    6    7   13   13
CONECT    7    8   27   28
CONECT    8    9   29   30
CONECT    9   10   10
CONECT   10   11   12
CONECT   11   31   32   33
CONECT   12   34
CONECT   13   14   35
CONECT   14   15   36
CONECT   15   16
CONECT   16   17   17   37
CONECT   17   18
CONECT   18   19
CONECT   19   20   20   21   21
CONECT   19   22
CONECT   22   38
END

HMDB0041815
     RDKit          3D
6-Sulfatoxymelatonin
 38 39  0  0  0  0  0  0  0  0999 V2000
    3.0134   -3.0129   -0.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5500   -1.7085   -0.4081 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7489   -0.5851   -0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3762   -0.7138   -0.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5608    0.4064   -0.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8043    0.5839   -0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.5172   -0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2063    0.0003   -0.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1743   -1.0527   -0.5137 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3798   -0.9817   -0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9908    0.2015    0.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1807   -2.1112   -0.2725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9998    1.9399   -0.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1967    2.5469   -0.2072 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1805    1.6328   -0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5747    1.7581   -0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3778    0.6392   -0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7641    0.7244   -0.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6888    0.6971    1.1668 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.1486    0.6946    0.7471 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4752   -0.5218    1.9965 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4497    2.0480    2.1357 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7872   -3.7656   -0.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2867   -3.1071    0.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5109   -3.0942   -1.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8782   -1.6851   -0.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6580   -1.2819    0.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6152   -1.0427   -1.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3522    0.6604   -1.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4334    0.6070    0.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5785    1.1571    0.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8070    0.1881    1.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0754    0.2167    0.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9402   -3.0229    0.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9636    2.4383   -0.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4010    3.5861   -0.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0346    2.7322   -0.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9419    2.7452    1.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
  6 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  2  0
 19 22  1  0
 17  3  1  0
 15  5  2  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
 11 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 16 37  1  0
 22 38  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
6-Sulphatoxymelatonin	Generator
6-Hydroxymelatonin sulfate ester	HMDB
6-Hydroxymelatoninsulfate	HMDB
6-Sulphatoxy melatonin	HMDB
6-Sulfatoxymelatonin, monosodium salt	HMDB
N-{2-[5-methoxy-6-(sulfooxy)-1H-indol-3-yl]ethyl}ethanimidate	HMDB
N-{2-[5-methoxy-6-(sulphooxy)-1H-indol-3-yl]ethyl}ethanimidate	HMDB
N-{2-[5-methoxy-6-(sulphooxy)-1H-indol-3-yl]ethyl}ethanimidic acid	HMDB
6-Sulfatoxymelatonin	MeSH

Chemical Formula

C₁₃H₁₆N₂O₆S

Average Molecular Weight

328.341

Monoisotopic Molecular Weight

328.072906944

IUPAC Name

N-{2-[5-methoxy-6-(sulfooxy)-1H-indol-3-yl]ethyl}ethanimidic acid

Traditional Name

N-{2-[5-methoxy-6-(sulfooxy)-1H-indol-3-yl]ethyl}ethanimidic acid

CAS Registry Number

2208-40-4

SMILES

COC1=C(OS(O)(=O)=O)C=C2NC=C(CCN=C(C)O)C2=C1

InChI Identifier

InChI=1S/C13H16N2O6S/c1-8(16)14-4-3-9-7-15-11-6-13(21-22(17,18)19)12(20-2)5-10(9)11/h5-7,15H,3-4H2,1-2H3,(H,14,16)(H,17,18,19)

InChI Key

QQEILXDLZRLTME-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
Anisole
Alkyl aryl ether
Substituted pyrrole
Sulfuric acid monoester
Sulfate-ester
Sulfuric acid ester
Benzenoid
Organic sulfuric acid or derivatives
Pyrrole
Heteroaromatic compound
Secondary carboxylic acid amide
Ether
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxide
Organopnictogen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

a small molecule (CPD-12015 )

Ontology

Not Available

Endogenous (HMDB: HMDB0041815)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

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	0.058 g/L	ALOGPS
logP	-0.4	ALOGPS
logP	-0.2	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	-2.1	ChemAxon
pKa (Strongest Basic)	3.96	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	121.21 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	78.77 m³·mol⁻¹	ChemAxon
Polarizability	31.86 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
DarkChem	[M+H]+	174.328	31661259
DarkChem	[M-H]-	175.977	31661259
DeepCCS	[M+H]+	174.301	30932474
DeepCCS	[M-H]-	171.943	30932474
DeepCCS	[M-2H]-	205.141	30932474
DeepCCS	[M+Na]+	180.394	30932474
AllCCS	[M+H]+	173.4	32859911
AllCCS	[M+H-H2O]+	170.3	32859911
AllCCS	[M+NH4]+	176.3	32859911
AllCCS	[M+Na]+	177.1	32859911
AllCCS	[M-H]-	172.0	32859911
AllCCS	[M+Na-2H]-	172.0	32859911
AllCCS	[M+HCOO]-	172.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-Sulfatoxymelatonin	COC1=C(OS(O)(=O)=O)C=C2NC=C(CCN=C(C)O)C2=C1	4458.8	Standard polar	33892256
6-Sulfatoxymelatonin	COC1=C(OS(O)(=O)=O)C=C2NC=C(CCN=C(C)O)C2=C1	2555.7	Standard non polar	33892256
6-Sulfatoxymelatonin	COC1=C(OS(O)(=O)=O)C=C2NC=C(CCN=C(C)O)C2=C1	3084.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6-Sulfatoxymelatonin,1TMS,isomer #1	COC1=CC2=C(C=C1OS(=O)(=O)O)[NH]C=C2CCN=C(C)O[Si](C)(C)C	2885.8	Semi standard non polar	33892256
6-Sulfatoxymelatonin,1TMS,isomer #2	COC1=CC2=C(C=C1OS(=O)(=O)O[Si](C)(C)C)[NH]C=C2CCN=C(C)O	2938.0	Semi standard non polar	33892256
6-Sulfatoxymelatonin,1TMS,isomer #3	COC1=CC2=C(C=C1OS(=O)(=O)O)N([Si](C)(C)C)C=C2CCN=C(C)O	2978.0	Semi standard non polar	33892256
6-Sulfatoxymelatonin,2TMS,isomer #1	COC1=CC2=C(C=C1OS(=O)(=O)O[Si](C)(C)C)[NH]C=C2CCN=C(C)O[Si](C)(C)C	2862.5	Semi standard non polar	33892256
6-Sulfatoxymelatonin,2TMS,isomer #1	COC1=CC2=C(C=C1OS(=O)(=O)O[Si](C)(C)C)[NH]C=C2CCN=C(C)O[Si](C)(C)C	2940.0	Standard non polar	33892256
6-Sulfatoxymelatonin,2TMS,isomer #2	COC1=CC2=C(C=C1OS(=O)(=O)O)N([Si](C)(C)C)C=C2CCN=C(C)O[Si](C)(C)C	2887.7	Semi standard non polar	33892256
6-Sulfatoxymelatonin,2TMS,isomer #2	COC1=CC2=C(C=C1OS(=O)(=O)O)N([Si](C)(C)C)C=C2CCN=C(C)O[Si](C)(C)C	2986.4	Standard non polar	33892256
6-Sulfatoxymelatonin,2TMS,isomer #3	COC1=CC2=C(C=C1OS(=O)(=O)O[Si](C)(C)C)N([Si](C)(C)C)C=C2CCN=C(C)O	2926.5	Semi standard non polar	33892256
6-Sulfatoxymelatonin,2TMS,isomer #3	COC1=CC2=C(C=C1OS(=O)(=O)O[Si](C)(C)C)N([Si](C)(C)C)C=C2CCN=C(C)O	2958.9	Standard non polar	33892256
6-Sulfatoxymelatonin,3TMS,isomer #1	COC1=CC2=C(C=C1OS(=O)(=O)O[Si](C)(C)C)N([Si](C)(C)C)C=C2CCN=C(C)O[Si](C)(C)C	2874.0	Semi standard non polar	33892256
6-Sulfatoxymelatonin,3TMS,isomer #1	COC1=CC2=C(C=C1OS(=O)(=O)O[Si](C)(C)C)N([Si](C)(C)C)C=C2CCN=C(C)O[Si](C)(C)C	3039.4	Standard non polar	33892256
6-Sulfatoxymelatonin,1TBDMS,isomer #1	COC1=CC2=C(C=C1OS(=O)(=O)O)[NH]C=C2CCN=C(C)O[Si](C)(C)C(C)(C)C	3127.9	Semi standard non polar	33892256
6-Sulfatoxymelatonin,1TBDMS,isomer #2	COC1=CC2=C(C=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[NH]C=C2CCN=C(C)O	3162.8	Semi standard non polar	33892256
6-Sulfatoxymelatonin,1TBDMS,isomer #3	COC1=CC2=C(C=C1OS(=O)(=O)O)N([Si](C)(C)C(C)(C)C)C=C2CCN=C(C)O	3212.7	Semi standard non polar	33892256
6-Sulfatoxymelatonin,2TBDMS,isomer #1	COC1=CC2=C(C=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[NH]C=C2CCN=C(C)O[Si](C)(C)C(C)(C)C	3325.8	Semi standard non polar	33892256
6-Sulfatoxymelatonin,2TBDMS,isomer #1	COC1=CC2=C(C=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[NH]C=C2CCN=C(C)O[Si](C)(C)C(C)(C)C	3458.6	Standard non polar	33892256
6-Sulfatoxymelatonin,2TBDMS,isomer #2	COC1=CC2=C(C=C1OS(=O)(=O)O)N([Si](C)(C)C(C)(C)C)C=C2CCN=C(C)O[Si](C)(C)C(C)(C)C	3340.4	Semi standard non polar	33892256
6-Sulfatoxymelatonin,2TBDMS,isomer #2	COC1=CC2=C(C=C1OS(=O)(=O)O)N([Si](C)(C)C(C)(C)C)C=C2CCN=C(C)O[Si](C)(C)C(C)(C)C	3425.1	Standard non polar	33892256
6-Sulfatoxymelatonin,2TBDMS,isomer #3	COC1=CC2=C(C=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C=C2CCN=C(C)O	3360.5	Semi standard non polar	33892256
6-Sulfatoxymelatonin,2TBDMS,isomer #3	COC1=CC2=C(C=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C=C2CCN=C(C)O	3426.1	Standard non polar	33892256
6-Sulfatoxymelatonin,3TBDMS,isomer #1	COC1=CC2=C(C=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C=C2CCN=C(C)O[Si](C)(C)C(C)(C)C	3500.9	Semi standard non polar	33892256
6-Sulfatoxymelatonin,3TBDMS,isomer #1	COC1=CC2=C(C=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C=C2CCN=C(C)O[Si](C)(C)C(C)(C)C	3738.2	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Sulfatoxymelatonin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0005-5292000000-f1ca77e6283e10248e70	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Sulfatoxymelatonin GC-MS (1 TMS) - 70eV, Positive	splash10-00y0-4239000000-ce9669ca7ba45ea80a43	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Sulfatoxymelatonin 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 - 6-Sulfatoxymelatonin 10V, Positive-QTOF	splash10-002r-0096000000-644185cd9e83fce098a0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Sulfatoxymelatonin 20V, Positive-QTOF	splash10-0670-0190000000-b0749fc1b0033ecd7068	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Sulfatoxymelatonin 40V, Positive-QTOF	splash10-00di-2960000000-c22a03a1348cae4d0047	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Sulfatoxymelatonin 10V, Negative-QTOF	splash10-004i-0039000000-6bc2269d3bf379922180	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Sulfatoxymelatonin 20V, Negative-QTOF	splash10-0pds-2091000000-cb36d89600732ff22990	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Sulfatoxymelatonin 40V, Negative-QTOF	splash10-0a59-9020000000-e7b126fae9236afca71f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Sulfatoxymelatonin 10V, Positive-QTOF	splash10-00di-0292000000-afae50426af3edeed8c8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Sulfatoxymelatonin 20V, Positive-QTOF	splash10-00di-0391000000-adb49bb2b3c3a28f904e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Sulfatoxymelatonin 40V, Positive-QTOF	splash10-00di-0910000000-f1d0d98af3df3ee912c3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Sulfatoxymelatonin 10V, Negative-QTOF	splash10-004i-0019000000-0dde34d32b6700465807	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Sulfatoxymelatonin 20V, Negative-QTOF	splash10-052f-9010000000-2243b851e638e169a124	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Sulfatoxymelatonin 40V, Negative-QTOF	splash10-0005-9310000000-90237867775ed7f0181f	2021-09-23	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

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB111669

KNApSAcK ID

Not Available

Chemspider ID

58606

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

65096

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 6-Sulfatoxymelatonin (HMDB0041815)

MOL for HMDB0041815 (6-Sulfatoxymelatonin)

3D MOL for HMDB0041815 (6-Sulfatoxymelatonin)

3D SDF for HMDB0041815 (6-Sulfatoxymelatonin)

3D-SDF for HMDB0041815 (6-Sulfatoxymelatonin)

PDB for HMDB0041815 (6-Sulfatoxymelatonin)

3D PDB for HMDB0041815 (6-Sulfatoxymelatonin)

SMILES for HMDB0041815 (6-Sulfatoxymelatonin)

INCHI for HMDB0041815 (6-Sulfatoxymelatonin)

Structure for HMDB0041815 (6-Sulfatoxymelatonin)

3D Structure for HMDB0041815 (6-Sulfatoxymelatonin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra