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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-22 19:50:11 UTC

Update Date

2019-07-23 07:15:50 UTC

HMDB ID

HMDB0061136

Secondary Accession Numbers

HMDB61136

Metabolite Identification

Common Name

di-Hydroxymelatonin

Description

di-Hydroxymelatonin 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. di-Hydroxymelatonin is an extremely weak basic (essentially neutral) compound (based on its pKa). di-Hydroxymelatonin is a metabolite of melatonin. 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.

Structure

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

HMDB0061136
     RDKit          3D
di-Hydroxymelatonin
 35 36  0  0  0  0  0  0  0  0999 V2000
   -3.8216   -0.8852   -2.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1573    0.3607   -2.0710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7203    0.5499   -0.7495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4765    1.1309    0.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7678    1.5573   -0.1326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0379    1.3113    1.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7526    0.8800    1.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0313    0.8902    2.9774 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1662    0.3349    2.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2493   -0.0625    1.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3911   -0.6967    0.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1445    0.3550   -0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2700   -0.1959   -0.7670 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3271   -0.8701   -0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4557   -1.4194   -0.9472 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3467   -1.0289    1.0817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9807    0.2930    0.8784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4473    0.1226   -0.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6426   -0.4722   -1.3656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6050   -0.7807   -3.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0596   -1.6542   -2.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3424   -1.2416   -1.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1411    1.4532   -1.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6431    1.7704    2.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3640    1.2824    3.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9716    0.2018    3.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0010   -1.4356   -0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0531   -1.2436    1.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5747    1.0757    0.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4970    0.9865   -0.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2598   -0.0629   -1.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6223   -0.8636   -1.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1850   -2.4965   -1.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3631   -1.3491   -0.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8873   -0.6378   -2.3112 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
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 10 17  1  0
 17 18  2  0
 18 19  1  0
 18  3  1  0
 17  7  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  5 23  1  0
  6 24  1  0
  8 25  1  0
  9 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 15 32  1  0
 15 33  1  0
 15 34  1  0
 19 35  1  0
M  END


  Mrv0541 07221312502D          

 19 20  0  0  0  0            999 V2000
    0.8280    0.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2210    0.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0068    0.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2644   -0.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6464    1.3511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0449    0.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0854    0.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5759   -0.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0937   -0.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4812    0.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3673   -0.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5300   -1.3511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9690   -0.7359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3621   -1.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7631   -0.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9610    0.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3621   -1.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3058    0.0897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8766   -1.4043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 10  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 10 18  1  0  0  0  0
  4 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061136

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C2=C(NC=C2CCNC(C)=O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C13H16N2O4/c1-7(16)14-4-3-8-6-15-9-5-10(17)13(19-2)12(18)11(8)9/h5-6,15,17-18H,3-4H2,1-2H3,(H,14,16)

> <INCHI_KEY>
UEZDFVJSDBULCI-UHFFFAOYSA-N

> <FORMULA>
C13H16N2O4

> <MOLECULAR_WEIGHT>
264.2771

> <EXACT_MASS>
264.11100701

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
27.451876049744733

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[2-(4,6-dihydroxy-5-methoxy-1H-indol-3-yl)ethyl]acetamide

> <ALOGPS_LOGP>
0.97

> <JCHEM_LOGP>
0.5404821439999996

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.203847122829963

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.88475615463445

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9409643508392224

> <JCHEM_POLAR_SURFACE_AREA>
94.58

> <JCHEM_REFRACTIVITY>
70.24170000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[2-(4,6-dihydroxy-5-methoxy-1H-indol-3-yl)ethyl]acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0061136
     RDKit          3D
di-Hydroxymelatonin
 35 36  0  0  0  0  0  0  0  0999 V2000
   -3.8216   -0.8852   -2.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1573    0.3607   -2.0710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7203    0.5499   -0.7495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4765    1.1309    0.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7678    1.5573   -0.1326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0379    1.3113    1.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7526    0.8800    1.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0313    0.8902    2.9774 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1662    0.3349    2.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2493   -0.0625    1.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3911   -0.6967    0.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1445    0.3550   -0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2700   -0.1959   -0.7670 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3271   -0.8701   -0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4557   -1.4194   -0.9472 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3467   -1.0289    1.0817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9807    0.2930    0.8784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4473    0.1226   -0.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6426   -0.4722   -1.3656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6050   -0.7807   -3.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0596   -1.6542   -2.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3424   -1.2416   -1.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1411    1.4532   -1.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6431    1.7704    2.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3640    1.2824    3.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9716    0.2018    3.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0010   -1.4356   -0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0531   -1.2436    1.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5747    1.0757    0.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4970    0.9865   -0.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2598   -0.0629   -1.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6223   -0.8636   -1.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1850   -2.4965   -1.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3631   -1.3491   -0.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8873   -0.6378   -2.3112 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
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 10 17  1  0
 17 18  2  0
 18 19  1  0
 18  3  1  0
 17  7  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  5 23  1  0
  6 24  1  0
  8 25  1  0
  9 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 15 32  1  0
 15 33  1  0
 15 34  1  0
 19 35  1  0
M  END

HEADER    PROTEIN                                 22-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUL-13         0                                  
HETATM    1  C   UNK     0       1.546   0.038   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.279   1.399   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.013   0.316   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.360  -1.262   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       1.207   2.522   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       3.817   1.444   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.159   1.834   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.075  -0.736   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.908  -1.212   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.632   0.124   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.552  -0.301   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.723  -2.522   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0      -3.675  -1.374   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       6.276  -2.471   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.158  -0.944   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.527   0.534   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -6.276  -2.016   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       6.171   0.167   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       1.636  -2.621   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7    8                                                  
CONECT    4    1    9   19                                                  
CONECT    5    2    7                                                       
CONECT    6    2   10                                                       
CONECT    7    3    5                                                       
CONECT    8    3   11                                                       
CONECT    9    4   12   10                                                  
CONECT   10    6    9   18                                                  
CONECT   11    8   13                                                       
CONECT   12    9   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   10                                                            
CONECT   19    4                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END

COMPND    HMDB0061136
HETATM    1  C1  UNL     1      -3.822  -0.885  -2.330  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.157   0.361  -2.071  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.720   0.550  -0.749  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.476   1.131   0.229  1.00  0.00           C  
HETATM    5  O2  UNL     1      -4.768   1.557  -0.133  1.00  0.00           O  
HETATM    6  C4  UNL     1      -3.038   1.311   1.522  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.753   0.880   1.857  1.00  0.00           C  
HETATM    8  N1  UNL     1      -1.031   0.890   2.977  1.00  0.00           N  
HETATM    9  C6  UNL     1       0.166   0.335   2.752  1.00  0.00           C  
HETATM   10  C7  UNL     1       0.249  -0.063   1.427  1.00  0.00           C  
HETATM   11  C8  UNL     1       1.391  -0.697   0.725  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.144   0.355  -0.031  1.00  0.00           C  
HETATM   13  N2  UNL     1       3.270  -0.196  -0.767  1.00  0.00           N  
HETATM   14  C10 UNL     1       4.327  -0.870  -0.162  1.00  0.00           C  
HETATM   15  C11 UNL     1       5.456  -1.419  -0.947  1.00  0.00           C  
HETATM   16  O3  UNL     1       4.347  -1.029   1.082  1.00  0.00           O  
HETATM   17  C12 UNL     1      -0.981   0.293   0.878  1.00  0.00           C  
HETATM   18  C13 UNL     1      -1.447   0.123  -0.417  1.00  0.00           C  
HETATM   19  O4  UNL     1      -0.643  -0.472  -1.366  1.00  0.00           O  
HETATM   20  H1  UNL     1      -4.605  -0.781  -3.095  1.00  0.00           H  
HETATM   21  H2  UNL     1      -3.060  -1.654  -2.571  1.00  0.00           H  
HETATM   22  H3  UNL     1      -4.342  -1.242  -1.396  1.00  0.00           H  
HETATM   23  H4  UNL     1      -5.141   1.453  -1.052  1.00  0.00           H  
HETATM   24  H5  UNL     1      -3.643   1.770   2.286  1.00  0.00           H  
HETATM   25  H6  UNL     1      -1.364   1.282   3.905  1.00  0.00           H  
HETATM   26  H7  UNL     1       0.972   0.202   3.477  1.00  0.00           H  
HETATM   27  H8  UNL     1       1.001  -1.436  -0.008  1.00  0.00           H  
HETATM   28  H9  UNL     1       2.053  -1.244   1.404  1.00  0.00           H  
HETATM   29  H10 UNL     1       2.575   1.076   0.728  1.00  0.00           H  
HETATM   30  H11 UNL     1       1.497   0.987  -0.660  1.00  0.00           H  
HETATM   31  H12 UNL     1       3.260  -0.063  -1.804  1.00  0.00           H  
HETATM   32  H13 UNL     1       5.622  -0.864  -1.891  1.00  0.00           H  
HETATM   33  H14 UNL     1       5.185  -2.497  -1.158  1.00  0.00           H  
HETATM   34  H15 UNL     1       6.363  -1.349  -0.331  1.00  0.00           H  
HETATM   35  H16 UNL     1      -0.887  -0.638  -2.311  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3
CONECT    3    4    4   18
CONECT    4    5    6
CONECT    5   23
CONECT    6    7    7   24
CONECT    7    8   17
CONECT    8    9   25
CONECT    9   10   10   26
CONECT   10   11   17
CONECT   11   12   27   28
CONECT   12   13   29   30
CONECT   13   14   31
CONECT   14   15   16   16
CONECT   15   32   33   34
CONECT   17   18   18
CONECT   18   19
CONECT   19   35
END

HMDB0061136
     RDKit          3D
di-Hydroxymelatonin
 35 36  0  0  0  0  0  0  0  0999 V2000
   -3.8216   -0.8852   -2.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1573    0.3607   -2.0710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7203    0.5499   -0.7495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4765    1.1309    0.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7678    1.5573   -0.1326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0379    1.3113    1.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7526    0.8800    1.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0313    0.8902    2.9774 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1662    0.3349    2.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2493   -0.0625    1.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3911   -0.6967    0.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1445    0.3550   -0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2700   -0.1959   -0.7670 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3271   -0.8701   -0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4557   -1.4194   -0.9472 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3467   -1.0289    1.0817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9807    0.2930    0.8784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4473    0.1226   -0.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6426   -0.4722   -1.3656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6050   -0.7807   -3.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0596   -1.6542   -2.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3424   -1.2416   -1.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1411    1.4532   -1.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6431    1.7704    2.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3640    1.2824    3.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9716    0.2018    3.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0010   -1.4356   -0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0531   -1.2436    1.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5747    1.0757    0.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4970    0.9865   -0.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2598   -0.0629   -1.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6223   -0.8636   -1.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1850   -2.4965   -1.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3631   -1.3491   -0.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8873   -0.6378   -2.3112 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
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 10 17  1  0
 17 18  2  0
 18 19  1  0
 18  3  1  0
 17  7  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  5 23  1  0
  6 24  1  0
  8 25  1  0
  9 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 15 32  1  0
 15 33  1  0
 15 34  1  0
 19 35  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₃H₁₆N₂O₄

Average Molecular Weight

264.2771

Monoisotopic Molecular Weight

264.11100701

IUPAC Name

N-[2-(4,6-dihydroxy-5-methoxy-1H-indol-3-yl)ethyl]acetamide

Traditional Name

N-[2-(4,6-dihydroxy-5-methoxy-1H-indol-3-yl)ethyl]acetamide

CAS Registry Number

Not Available

SMILES

COC1=C(O)C2=C(NC=C2CCNC(C)=O)C=C1O

InChI Identifier

InChI=1S/C13H16N2O4/c1-7(16)14-4-3-8-6-15-9-5-10(17)13(19-2)12(18)11(8)9/h5-6,15,17-18H,3-4H2,1-2H3,(H,14,16)

InChI Key

UEZDFVJSDBULCI-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
3-alkylindole
Hydroxyindole
Indole
Indole or derivatives
Anisole
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Substituted pyrrole
Benzenoid
Heteroaromatic compound
Pyrrole
Secondary carboxylic acid amide
Organoheterocyclic compound
Azacycle
Ether
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

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	0.85 g/L	ALOGPS
logP	0.97	ALOGPS
logP	0.54	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	8.88	ChemAxon
pKa (Strongest Basic)	-0.94	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	94.58 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	70.24 m³·mol⁻¹	ChemAxon
Polarizability	27.45 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]+	159.932	31661259
DarkChem	[M-H]-	159.519	31661259
DeepCCS	[M+H]+	160.296	30932474
DeepCCS	[M-H]-	157.938	30932474
DeepCCS	[M-2H]-	190.963	30932474
DeepCCS	[M+Na]+	166.389	30932474
AllCCS	[M+H]+	160.0	32859911
AllCCS	[M+H-H2O]+	156.5	32859911
AllCCS	[M+NH4]+	163.4	32859911
AllCCS	[M+Na]+	164.3	32859911
AllCCS	[M-H]-	162.9	32859911
AllCCS	[M+Na-2H]-	162.9	32859911
AllCCS	[M+HCOO]-	163.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
di-Hydroxymelatonin	COC1=C(O)C2=C(NC=C2CCNC(C)=O)C=C1O	4132.5	Standard polar	33892256
di-Hydroxymelatonin	COC1=C(O)C2=C(NC=C2CCNC(C)=O)C=C1O	2653.9	Standard non polar	33892256
di-Hydroxymelatonin	COC1=C(O)C2=C(NC=C2CCNC(C)=O)C=C1O	2739.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
di-Hydroxymelatonin,1TMS,isomer #1	COC1=C(O)C=C2[NH]C=C(CCNC(C)=O)C2=C1O[Si](C)(C)C	2718.0	Semi standard non polar	33892256
di-Hydroxymelatonin,1TMS,isomer #2	COC1=C(O[Si](C)(C)C)C=C2[NH]C=C(CCNC(C)=O)C2=C1O	2710.7	Semi standard non polar	33892256
di-Hydroxymelatonin,1TMS,isomer #3	COC1=C(O)C=C2C(=C1O)C(CCNC(C)=O)=CN2[Si](C)(C)C	2758.3	Semi standard non polar	33892256
di-Hydroxymelatonin,1TMS,isomer #4	COC1=C(O)C=C2[NH]C=C(CCN(C(C)=O)[Si](C)(C)C)C2=C1O	2655.4	Semi standard non polar	33892256
di-Hydroxymelatonin,2TMS,isomer #1	COC1=C(O[Si](C)(C)C)C=C2[NH]C=C(CCNC(C)=O)C2=C1O[Si](C)(C)C	2703.0	Semi standard non polar	33892256
di-Hydroxymelatonin,2TMS,isomer #2	COC1=C(O)C=C2C(=C1O[Si](C)(C)C)C(CCNC(C)=O)=CN2[Si](C)(C)C	2754.1	Semi standard non polar	33892256
di-Hydroxymelatonin,2TMS,isomer #3	COC1=C(O)C=C2[NH]C=C(CCN(C(C)=O)[Si](C)(C)C)C2=C1O[Si](C)(C)C	2605.1	Semi standard non polar	33892256
di-Hydroxymelatonin,2TMS,isomer #4	COC1=C(O[Si](C)(C)C)C=C2C(=C1O)C(CCNC(C)=O)=CN2[Si](C)(C)C	2731.1	Semi standard non polar	33892256
di-Hydroxymelatonin,2TMS,isomer #5	COC1=C(O[Si](C)(C)C)C=C2[NH]C=C(CCN(C(C)=O)[Si](C)(C)C)C2=C1O	2619.4	Semi standard non polar	33892256
di-Hydroxymelatonin,2TMS,isomer #6	COC1=C(O)C=C2C(=C1O)C(CCN(C(C)=O)[Si](C)(C)C)=CN2[Si](C)(C)C	2661.7	Semi standard non polar	33892256
di-Hydroxymelatonin,3TMS,isomer #1	COC1=C(O[Si](C)(C)C)C=C2C(=C1O[Si](C)(C)C)C(CCNC(C)=O)=CN2[Si](C)(C)C	2741.8	Semi standard non polar	33892256
di-Hydroxymelatonin,3TMS,isomer #1	COC1=C(O[Si](C)(C)C)C=C2C(=C1O[Si](C)(C)C)C(CCNC(C)=O)=CN2[Si](C)(C)C	2632.2	Standard non polar	33892256
di-Hydroxymelatonin,3TMS,isomer #1	COC1=C(O[Si](C)(C)C)C=C2C(=C1O[Si](C)(C)C)C(CCNC(C)=O)=CN2[Si](C)(C)C	2885.3	Standard polar	33892256
di-Hydroxymelatonin,3TMS,isomer #2	COC1=C(O[Si](C)(C)C)C=C2[NH]C=C(CCN(C(C)=O)[Si](C)(C)C)C2=C1O[Si](C)(C)C	2639.2	Semi standard non polar	33892256
di-Hydroxymelatonin,3TMS,isomer #2	COC1=C(O[Si](C)(C)C)C=C2[NH]C=C(CCN(C(C)=O)[Si](C)(C)C)C2=C1O[Si](C)(C)C	2740.7	Standard non polar	33892256
di-Hydroxymelatonin,3TMS,isomer #2	COC1=C(O[Si](C)(C)C)C=C2[NH]C=C(CCN(C(C)=O)[Si](C)(C)C)C2=C1O[Si](C)(C)C	2835.0	Standard polar	33892256
di-Hydroxymelatonin,3TMS,isomer #3	COC1=C(O)C=C2C(=C1O[Si](C)(C)C)C(CCN(C(C)=O)[Si](C)(C)C)=CN2[Si](C)(C)C	2656.5	Semi standard non polar	33892256
di-Hydroxymelatonin,3TMS,isomer #3	COC1=C(O)C=C2C(=C1O[Si](C)(C)C)C(CCN(C(C)=O)[Si](C)(C)C)=CN2[Si](C)(C)C	2769.5	Standard non polar	33892256
di-Hydroxymelatonin,3TMS,isomer #3	COC1=C(O)C=C2C(=C1O[Si](C)(C)C)C(CCN(C(C)=O)[Si](C)(C)C)=CN2[Si](C)(C)C	2959.6	Standard polar	33892256
di-Hydroxymelatonin,3TMS,isomer #4	COC1=C(O[Si](C)(C)C)C=C2C(=C1O)C(CCN(C(C)=O)[Si](C)(C)C)=CN2[Si](C)(C)C	2661.9	Semi standard non polar	33892256
di-Hydroxymelatonin,3TMS,isomer #4	COC1=C(O[Si](C)(C)C)C=C2C(=C1O)C(CCN(C(C)=O)[Si](C)(C)C)=CN2[Si](C)(C)C	2791.8	Standard non polar	33892256
di-Hydroxymelatonin,3TMS,isomer #4	COC1=C(O[Si](C)(C)C)C=C2C(=C1O)C(CCN(C(C)=O)[Si](C)(C)C)=CN2[Si](C)(C)C	2920.3	Standard polar	33892256
di-Hydroxymelatonin,4TMS,isomer #1	COC1=C(O[Si](C)(C)C)C=C2C(=C1O[Si](C)(C)C)C(CCN(C(C)=O)[Si](C)(C)C)=CN2[Si](C)(C)C	2702.9	Semi standard non polar	33892256
di-Hydroxymelatonin,4TMS,isomer #1	COC1=C(O[Si](C)(C)C)C=C2C(=C1O[Si](C)(C)C)C(CCN(C(C)=O)[Si](C)(C)C)=CN2[Si](C)(C)C	2721.7	Standard non polar	33892256
di-Hydroxymelatonin,4TMS,isomer #1	COC1=C(O[Si](C)(C)C)C=C2C(=C1O[Si](C)(C)C)C(CCN(C(C)=O)[Si](C)(C)C)=CN2[Si](C)(C)C	2732.9	Standard polar	33892256
di-Hydroxymelatonin,1TBDMS,isomer #1	COC1=C(O)C=C2[NH]C=C(CCNC(C)=O)C2=C1O[Si](C)(C)C(C)(C)C	2954.9	Semi standard non polar	33892256
di-Hydroxymelatonin,1TBDMS,isomer #2	COC1=C(O[Si](C)(C)C(C)(C)C)C=C2[NH]C=C(CCNC(C)=O)C2=C1O	2950.4	Semi standard non polar	33892256
di-Hydroxymelatonin,1TBDMS,isomer #3	COC1=C(O)C=C2C(=C1O)C(CCNC(C)=O)=CN2[Si](C)(C)C(C)(C)C	3004.2	Semi standard non polar	33892256
di-Hydroxymelatonin,1TBDMS,isomer #4	COC1=C(O)C=C2[NH]C=C(CCN(C(C)=O)[Si](C)(C)C(C)(C)C)C2=C1O	2890.2	Semi standard non polar	33892256
di-Hydroxymelatonin,2TBDMS,isomer #1	COC1=C(O[Si](C)(C)C(C)(C)C)C=C2[NH]C=C(CCNC(C)=O)C2=C1O[Si](C)(C)C(C)(C)C	3171.5	Semi standard non polar	33892256
di-Hydroxymelatonin,2TBDMS,isomer #2	COC1=C(O)C=C2C(=C1O[Si](C)(C)C(C)(C)C)C(CCNC(C)=O)=CN2[Si](C)(C)C(C)(C)C	3202.7	Semi standard non polar	33892256
di-Hydroxymelatonin,2TBDMS,isomer #3	COC1=C(O)C=C2[NH]C=C(CCN(C(C)=O)[Si](C)(C)C(C)(C)C)C2=C1O[Si](C)(C)C(C)(C)C	3068.8	Semi standard non polar	33892256
di-Hydroxymelatonin,2TBDMS,isomer #4	COC1=C(O[Si](C)(C)C(C)(C)C)C=C2C(=C1O)C(CCNC(C)=O)=CN2[Si](C)(C)C(C)(C)C	3210.6	Semi standard non polar	33892256
di-Hydroxymelatonin,2TBDMS,isomer #5	COC1=C(O[Si](C)(C)C(C)(C)C)C=C2[NH]C=C(CCN(C(C)=O)[Si](C)(C)C(C)(C)C)C2=C1O	3084.4	Semi standard non polar	33892256
di-Hydroxymelatonin,2TBDMS,isomer #6	COC1=C(O)C=C2C(=C1O)C(CCN(C(C)=O)[Si](C)(C)C(C)(C)C)=CN2[Si](C)(C)C(C)(C)C	3100.5	Semi standard non polar	33892256
di-Hydroxymelatonin,3TBDMS,isomer #1	COC1=C(O[Si](C)(C)C(C)(C)C)C=C2C(=C1O[Si](C)(C)C(C)(C)C)C(CCNC(C)=O)=CN2[Si](C)(C)C(C)(C)C	3379.2	Semi standard non polar	33892256
di-Hydroxymelatonin,3TBDMS,isomer #1	COC1=C(O[Si](C)(C)C(C)(C)C)C=C2C(=C1O[Si](C)(C)C(C)(C)C)C(CCNC(C)=O)=CN2[Si](C)(C)C(C)(C)C	3210.0	Standard non polar	33892256
di-Hydroxymelatonin,3TBDMS,isomer #1	COC1=C(O[Si](C)(C)C(C)(C)C)C=C2C(=C1O[Si](C)(C)C(C)(C)C)C(CCNC(C)=O)=CN2[Si](C)(C)C(C)(C)C	3150.9	Standard polar	33892256
di-Hydroxymelatonin,3TBDMS,isomer #2	COC1=C(O[Si](C)(C)C(C)(C)C)C=C2[NH]C=C(CCN(C(C)=O)[Si](C)(C)C(C)(C)C)C2=C1O[Si](C)(C)C(C)(C)C	3268.2	Semi standard non polar	33892256
di-Hydroxymelatonin,3TBDMS,isomer #2	COC1=C(O[Si](C)(C)C(C)(C)C)C=C2[NH]C=C(CCN(C(C)=O)[Si](C)(C)C(C)(C)C)C2=C1O[Si](C)(C)C(C)(C)C	3333.5	Standard non polar	33892256
di-Hydroxymelatonin,3TBDMS,isomer #2	COC1=C(O[Si](C)(C)C(C)(C)C)C=C2[NH]C=C(CCN(C(C)=O)[Si](C)(C)C(C)(C)C)C2=C1O[Si](C)(C)C(C)(C)C	3148.1	Standard polar	33892256
di-Hydroxymelatonin,3TBDMS,isomer #3	COC1=C(O)C=C2C(=C1O[Si](C)(C)C(C)(C)C)C(CCN(C(C)=O)[Si](C)(C)C(C)(C)C)=CN2[Si](C)(C)C(C)(C)C	3282.8	Semi standard non polar	33892256
di-Hydroxymelatonin,3TBDMS,isomer #3	COC1=C(O)C=C2C(=C1O[Si](C)(C)C(C)(C)C)C(CCN(C(C)=O)[Si](C)(C)C(C)(C)C)=CN2[Si](C)(C)C(C)(C)C	3346.1	Standard non polar	33892256
di-Hydroxymelatonin,3TBDMS,isomer #3	COC1=C(O)C=C2C(=C1O[Si](C)(C)C(C)(C)C)C(CCN(C(C)=O)[Si](C)(C)C(C)(C)C)=CN2[Si](C)(C)C(C)(C)C	3205.1	Standard polar	33892256
di-Hydroxymelatonin,3TBDMS,isomer #4	COC1=C(O[Si](C)(C)C(C)(C)C)C=C2C(=C1O)C(CCN(C(C)=O)[Si](C)(C)C(C)(C)C)=CN2[Si](C)(C)C(C)(C)C	3291.7	Semi standard non polar	33892256
di-Hydroxymelatonin,3TBDMS,isomer #4	COC1=C(O[Si](C)(C)C(C)(C)C)C=C2C(=C1O)C(CCN(C(C)=O)[Si](C)(C)C(C)(C)C)=CN2[Si](C)(C)C(C)(C)C	3355.0	Standard non polar	33892256
di-Hydroxymelatonin,3TBDMS,isomer #4	COC1=C(O[Si](C)(C)C(C)(C)C)C=C2C(=C1O)C(CCN(C(C)=O)[Si](C)(C)C(C)(C)C)=CN2[Si](C)(C)C(C)(C)C	3180.8	Standard polar	33892256
di-Hydroxymelatonin,4TBDMS,isomer #1	COC1=C(O[Si](C)(C)C(C)(C)C)C=C2C(=C1O[Si](C)(C)C(C)(C)C)C(CCN(C(C)=O)[Si](C)(C)C(C)(C)C)=CN2[Si](C)(C)C(C)(C)C	3471.8	Semi standard non polar	33892256
di-Hydroxymelatonin,4TBDMS,isomer #1	COC1=C(O[Si](C)(C)C(C)(C)C)C=C2C(=C1O[Si](C)(C)C(C)(C)C)C(CCN(C(C)=O)[Si](C)(C)C(C)(C)C)=CN2[Si](C)(C)C(C)(C)C	3414.7	Standard non polar	33892256
di-Hydroxymelatonin,4TBDMS,isomer #1	COC1=C(O[Si](C)(C)C(C)(C)C)C=C2C(=C1O[Si](C)(C)C(C)(C)C)C(CCN(C(C)=O)[Si](C)(C)C(C)(C)C)=CN2[Si](C)(C)C(C)(C)C	3120.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - di-Hydroxymelatonin GC-MS (Non-derivatized) - 70eV, Positive	splash10-006x-8490000000-bec9bef94acf4d6ad1e9	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - di-Hydroxymelatonin GC-MS (2 TMS) - 70eV, Positive	splash10-0006-4039000000-18c72985eb0fdf0f763c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - di-Hydroxymelatonin 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 - di-Hydroxymelatonin 10V, Positive-QTOF	splash10-01b9-0090000000-dd1a4276161299ac5e03	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - di-Hydroxymelatonin 20V, Positive-QTOF	splash10-0ab9-1390000000-701a528d340e9f8fe2c7	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - di-Hydroxymelatonin 40V, Positive-QTOF	splash10-053u-3920000000-cf59fa282b314a84c45f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - di-Hydroxymelatonin 10V, Negative-QTOF	splash10-03di-0090000000-957a343ccf028a9a38aa	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - di-Hydroxymelatonin 20V, Negative-QTOF	splash10-0c00-2290000000-ed346d03de7a1eb109db	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - di-Hydroxymelatonin 40V, Negative-QTOF	splash10-0a4l-9200000000-e324234c0eeb4cbb22d5	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - di-Hydroxymelatonin 10V, Negative-QTOF	splash10-03di-0390000000-a8e435b071a84b0fd8e6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - di-Hydroxymelatonin 20V, Negative-QTOF	splash10-0btc-9700000000-4b2bb73cfc15f23e5d2b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - di-Hydroxymelatonin 40V, Negative-QTOF	splash10-06r6-8910000000-fb6dcfc95cbb3ce9859d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - di-Hydroxymelatonin 10V, Positive-QTOF	splash10-066r-0090000000-9fc05ea8dcc4f3ef650a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - di-Hydroxymelatonin 20V, Positive-QTOF	splash10-0a4i-0090000000-ace35a9ed8835f7e829b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - di-Hydroxymelatonin 40V, Positive-QTOF	splash10-0a6r-3930000000-c599efe0142078f415fc	2021-09-25	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

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

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

131770044

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 di-Hydroxymelatonin (HMDB0061136)

MOL for HMDB0061136 (di-Hydroxymelatonin)

3D MOL for HMDB0061136 (di-Hydroxymelatonin)

3D SDF for HMDB0061136 (di-Hydroxymelatonin)

3D-SDF for HMDB0061136 (di-Hydroxymelatonin)

PDB for HMDB0061136 (di-Hydroxymelatonin)

3D PDB for HMDB0061136 (di-Hydroxymelatonin)

SMILES for HMDB0061136 (di-Hydroxymelatonin)

INCHI for HMDB0061136 (di-Hydroxymelatonin)

Structure for HMDB0061136 (di-Hydroxymelatonin)

3D Structure for HMDB0061136 (di-Hydroxymelatonin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra