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

2013-07-04 18:59:19 UTC

Update Date

2021-09-14 14:59:59 UTC

HMDB ID

HMDB0060786

Secondary Accession Numbers

HMDB60786

Metabolite Identification

Common Name

6-Hydroxymelatonin glucuronide

Description

6-Hydroxymelatonin glucuronide belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Melatonin Listen/ˌmɛləˈtoʊnɪn/, also known chemically as N-acetyl-5-methoxytryptamine, is a naturally occurring compound found in animals, plants, and microbes. 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. 6-Hydroxymelatonin glucuronide is an extremely weak basic (essentially neutral) compound (based on its pKa). 6-Hydroxymelatonin glucuronide is a metabolite of melatonin.

Structure

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


  Mrv0541 07041311592D          

 30 32  0  0  0  0            999 V2000
   -6.2785    4.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4716    3.8949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2166    3.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4097    2.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1547    2.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7067    1.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2942    0.8266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4873    0.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4010    1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6866    2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9721    1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2576    2.2311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5432    1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1713    2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5432    0.9936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5137    1.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7687    2.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5756    2.6687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1277    2.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8727    1.2710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4248    0.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2317    0.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7838    0.2164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4867    1.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2936    1.7856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9346    2.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1896    3.0118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1698   -0.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7219   -0.7398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3628   -0.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  6 16  1  0  0  0  0
 16 17  2  0  0  0  0
  3 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  0  0  0  0
 21 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END

HMDB0060786
     RDKit          3D
6-Hydroxymelatonin glucuronide
 54 56  0  0  0  0  0  0  0  0999 V2000
   -1.4416   -3.0238   -0.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2788   -2.2309   -0.3195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3842   -0.9508    0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5982   -0.4816    0.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7134    0.8093    1.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8029    1.5123    1.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2203    1.0603    1.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8812    1.0858    0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2534    0.6428    0.3931 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0681    0.5898   -0.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4737    0.1326   -0.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6388    0.9167   -1.8876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2919    2.7538    1.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9675    2.7672    1.7187 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5799    1.5877    1.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6620    1.0905    0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7803   -0.1835    0.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9450   -0.7317   -0.1513 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2271   -0.2064   -0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6433   -0.0255   -1.5240 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9843    0.3773   -1.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3473    1.2475   -2.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4898    1.5309   -3.4090 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6126    1.7903   -2.6815 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7836   -0.9085   -1.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5187   -1.5879   -2.5577 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2295   -1.7297   -0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3079   -2.0770    0.5923 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2370   -0.9758    0.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5519   -1.9082    1.3959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2136   -4.0739   -0.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1623   -2.5596   -1.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9355   -3.0073    0.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5162   -1.0555    0.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3104    0.0657    2.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7556    1.7825    2.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3090    0.3956   -0.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8402    2.1421   -0.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6256    0.3668    1.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8314   -0.2103   -1.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1075    0.9177   -0.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4447   -0.7805    0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8987    3.5624    2.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2982    3.5554    1.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5070    1.7279    0.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.8241    0.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1577    0.9079   -0.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2334    1.3148   -3.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8629   -0.7434   -1.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4353   -0.9042   -3.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7984   -2.6870   -0.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2963   -1.5656    1.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7857   -0.3230    1.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2506   -2.5260    1.7652 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  1  0
 10 11  1  0
 10 12  2  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  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 21 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 17  3  1  0
 29 19  1  0
 15  5  2  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
 11 40  1  0
 11 41  1  0
 11 42  1  0
 13 43  1  0
 14 44  1  0
 16 45  1  0
 19 46  1  0
 21 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
 28 52  1  0
 29 53  1  0
 30 54  1  0
M  END


  Mrv0541 07041311592D          

 30 32  0  0  0  0            999 V2000
   -6.2785    4.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4716    3.8949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2166    3.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4097    2.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1547    2.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7067    1.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2942    0.8266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4873    0.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4010    1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6866    2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9721    1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2576    2.2311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5432    1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1713    2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5432    0.9936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5137    1.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7687    2.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5756    2.6687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1277    2.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8727    1.2710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4248    0.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2317    0.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7838    0.2164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4867    1.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2936    1.7856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9346    2.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1896    3.0118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1698   -0.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7219   -0.7398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3628   -0.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  6 16  1  0  0  0  0
 16 17  2  0  0  0  0
  3 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  0  0  0  0
 21 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060786

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(NC=C2CCNC(C)=O)C=C1OC1OC(C(O)C(O)C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H24N2O9/c1-8(22)20-4-3-9-7-21-11-6-13(12(28-2)5-10(9)11)29-19-16(25)14(23)15(24)17(30-19)18(26)27/h5-7,14-17,19,21,23-25H,3-4H2,1-2H3,(H,20,22)(H,26,27)

> <INCHI_KEY>
BIRHYNBRXCOXLU-UHFFFAOYSA-N

> <FORMULA>
C19H24N2O9

> <MOLECULAR_WEIGHT>
424.4019

> <EXACT_MASS>
424.148180376

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
42.29617908296572

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[3-(2-acetamidoethyl)-5-methoxy-1H-indol-6-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.08

> <JCHEM_LOGP>
-1.103746089666666

> <ALOGPS_LOGS>
-2.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.216350923334728

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2753455107501424

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9410308547234093

> <JCHEM_POLAR_SURFACE_AREA>
170.57

> <JCHEM_REFRACTIVITY>
100.27260000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.69e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[3-(2-acetamidoethyl)-5-methoxy-1H-indol-6-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060786
     RDKit          3D
6-Hydroxymelatonin glucuronide
 54 56  0  0  0  0  0  0  0  0999 V2000
   -1.4416   -3.0238   -0.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2788   -2.2309   -0.3195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3842   -0.9508    0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5982   -0.4816    0.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7134    0.8093    1.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8029    1.5123    1.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2203    1.0603    1.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8812    1.0858    0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2534    0.6428    0.3931 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0681    0.5898   -0.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4737    0.1326   -0.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6388    0.9167   -1.8876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2919    2.7538    1.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9675    2.7672    1.7187 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5799    1.5877    1.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6620    1.0905    0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7803   -0.1835    0.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9450   -0.7317   -0.1513 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2271   -0.2064   -0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6433   -0.0255   -1.5240 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9843    0.3773   -1.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3473    1.2475   -2.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4898    1.5309   -3.4090 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6126    1.7903   -2.6815 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7836   -0.9085   -1.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5187   -1.5879   -2.5577 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2295   -1.7297   -0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3079   -2.0770    0.5923 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2370   -0.9758    0.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5519   -1.9082    1.3959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2136   -4.0739   -0.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1623   -2.5596   -1.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9355   -3.0073    0.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5162   -1.0555    0.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3104    0.0657    2.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7556    1.7825    2.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3090    0.3956   -0.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8402    2.1421   -0.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6256    0.3668    1.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8314   -0.2103   -1.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1075    0.9177   -0.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4447   -0.7805    0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8987    3.5624    2.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2982    3.5554    1.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5070    1.7279    0.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.8241    0.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1577    0.9079   -0.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2334    1.3148   -3.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8629   -0.7434   -1.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4353   -0.9042   -3.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7984   -2.6870   -0.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2963   -1.5656    1.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7857   -0.3230    1.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2506   -2.5260    1.7652 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  1  0
 10 11  1  0
 10 12  2  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  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 21 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 17  3  1  0
 29 19  1  0
 15  5  2  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
 11 40  1  0
 11 41  1  0
 11 42  1  0
 13 43  1  0
 14 44  1  0
 16 45  1  0
 19 46  1  0
 21 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
 28 52  1  0
 29 53  1  0
 30 54  1  0
M  END

HEADER    PROTEIN                                 04-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-13         0                                  
HETATM    1  C   UNK     0     -11.720   7.591   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0     -10.214   7.270   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -9.738   5.806   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.231   5.486   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.755   4.021   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.786   2.877   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -8.016   1.543   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -6.510   1.863   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.349   3.395   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.015   4.165   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.681   3.395   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -2.348   4.165   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -1.014   3.395   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.320   4.165   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.014   1.855   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0     -10.292   3.197   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -10.768   4.661   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0     -12.274   4.982   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0     -13.305   3.837   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0     -12.829   2.373   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0     -13.860   1.228   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -15.366   1.548   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0     -16.396   0.404   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0     -15.842   3.013   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0     -17.348   3.333   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0     -14.811   4.157   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0     -15.287   5.622   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0     -13.384  -0.237   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0     -14.414  -1.381   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0     -11.877  -0.557   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   17                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7   16                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    5   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16    6   17                                                       
CONECT   17   16    3   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   26                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   28                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   19   27                                                  
CONECT   27   26                                                            
CONECT   28   21   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

COMPND    HMDB0060786
HETATM    1  C1  UNL     1      -1.442  -3.024  -0.411  1.00  0.00           C  
HETATM    2  O1  UNL     1      -0.279  -2.231  -0.320  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.384  -0.951   0.189  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.598  -0.482   0.590  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.713   0.809   1.105  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.803   1.512   1.573  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.220   1.060   1.655  1.00  0.00           C  
HETATM    8  C7  UNL     1      -4.881   1.086   0.293  1.00  0.00           C  
HETATM    9  N1  UNL     1      -6.253   0.643   0.393  1.00  0.00           N  
HETATM   10  C8  UNL     1      -7.068   0.590  -0.767  1.00  0.00           C  
HETATM   11  C9  UNL     1      -8.474   0.133  -0.652  1.00  0.00           C  
HETATM   12  O2  UNL     1      -6.639   0.917  -1.888  1.00  0.00           O  
HETATM   13  C10 UNL     1      -2.292   2.754   1.955  1.00  0.00           C  
HETATM   14  N2  UNL     1      -0.968   2.767   1.719  1.00  0.00           N  
HETATM   15  C11 UNL     1      -0.580   1.588   1.196  1.00  0.00           C  
HETATM   16  C12 UNL     1       0.662   1.091   0.780  1.00  0.00           C  
HETATM   17  C13 UNL     1       0.780  -0.184   0.271  1.00  0.00           C  
HETATM   18  O3  UNL     1       1.945  -0.732  -0.151  1.00  0.00           O  
HETATM   19  C14 UNL     1       3.227  -0.206  -0.183  1.00  0.00           C  
HETATM   20  O4  UNL     1       3.643  -0.025  -1.524  1.00  0.00           O  
HETATM   21  C15 UNL     1       4.984   0.377  -1.424  1.00  0.00           C  
HETATM   22  C16 UNL     1       5.347   1.248  -2.534  1.00  0.00           C  
HETATM   23  O5  UNL     1       4.490   1.531  -3.409  1.00  0.00           O  
HETATM   24  O6  UNL     1       6.613   1.790  -2.681  1.00  0.00           O  
HETATM   25  C17 UNL     1       5.784  -0.908  -1.361  1.00  0.00           C  
HETATM   26  O7  UNL     1       5.519  -1.588  -2.558  1.00  0.00           O  
HETATM   27  C18 UNL     1       5.229  -1.730  -0.222  1.00  0.00           C  
HETATM   28  O8  UNL     1       6.308  -2.077   0.592  1.00  0.00           O  
HETATM   29  C19 UNL     1       4.237  -0.976   0.617  1.00  0.00           C  
HETATM   30  O9  UNL     1       3.552  -1.908   1.396  1.00  0.00           O  
HETATM   31  H1  UNL     1      -1.214  -4.074  -0.688  1.00  0.00           H  
HETATM   32  H2  UNL     1      -2.162  -2.560  -1.118  1.00  0.00           H  
HETATM   33  H3  UNL     1      -1.936  -3.007   0.600  1.00  0.00           H  
HETATM   34  H4  UNL     1      -2.516  -1.055   0.537  1.00  0.00           H  
HETATM   35  H5  UNL     1      -4.310   0.066   2.139  1.00  0.00           H  
HETATM   36  H6  UNL     1      -4.756   1.782   2.296  1.00  0.00           H  
HETATM   37  H7  UNL     1      -4.309   0.396  -0.373  1.00  0.00           H  
HETATM   38  H8  UNL     1      -4.840   2.142  -0.052  1.00  0.00           H  
HETATM   39  H9  UNL     1      -6.626   0.367   1.325  1.00  0.00           H  
HETATM   40  H10 UNL     1      -8.831  -0.210  -1.624  1.00  0.00           H  
HETATM   41  H11 UNL     1      -9.108   0.918  -0.192  1.00  0.00           H  
HETATM   42  H12 UNL     1      -8.445  -0.780   0.005  1.00  0.00           H  
HETATM   43  H13 UNL     1      -2.899   3.562   2.375  1.00  0.00           H  
HETATM   44  H14 UNL     1      -0.298   3.555   1.898  1.00  0.00           H  
HETATM   45  H15 UNL     1       1.507   1.728   0.870  1.00  0.00           H  
HETATM   46  H16 UNL     1       3.195   0.824   0.228  1.00  0.00           H  
HETATM   47  H17 UNL     1       5.158   0.908  -0.441  1.00  0.00           H  
HETATM   48  H18 UNL     1       7.233   1.315  -3.335  1.00  0.00           H  
HETATM   49  H19 UNL     1       6.863  -0.743  -1.311  1.00  0.00           H  
HETATM   50  H20 UNL     1       5.435  -0.904  -3.292  1.00  0.00           H  
HETATM   51  H21 UNL     1       4.798  -2.687  -0.591  1.00  0.00           H  
HETATM   52  H22 UNL     1       6.296  -1.566   1.445  1.00  0.00           H  
HETATM   53  H23 UNL     1       4.786  -0.323   1.328  1.00  0.00           H  
HETATM   54  H24 UNL     1       4.251  -2.526   1.765  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3
CONECT    3    4    4   17
CONECT    4    5   34
CONECT    5    6   15   15
CONECT    6    7   13   13
CONECT    7    8   35   36
CONECT    8    9   37   38
CONECT    9   10   39
CONECT   10   11   12   12
CONECT   11   40   41   42
CONECT   13   14   43
CONECT   14   15   44
CONECT   15   16
CONECT   16   17   17   45
CONECT   17   18
CONECT   18   19
CONECT   19   20   29   46
CONECT   20   21
CONECT   21   22   25   47
CONECT   22   23   23   24
CONECT   24   48
CONECT   25   26   27   49
CONECT   26   50
CONECT   27   28   29   51
CONECT   28   52
CONECT   29   30   53
CONECT   30   54
END

HMDB0060786
     RDKit          3D
6-Hydroxymelatonin glucuronide
 54 56  0  0  0  0  0  0  0  0999 V2000
   -1.4416   -3.0238   -0.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2788   -2.2309   -0.3195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3842   -0.9508    0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5982   -0.4816    0.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7134    0.8093    1.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8029    1.5123    1.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2203    1.0603    1.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8812    1.0858    0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2534    0.6428    0.3931 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0681    0.5898   -0.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4737    0.1326   -0.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6388    0.9167   -1.8876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2919    2.7538    1.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9675    2.7672    1.7187 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5799    1.5877    1.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6620    1.0905    0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7803   -0.1835    0.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9450   -0.7317   -0.1513 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2271   -0.2064   -0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6433   -0.0255   -1.5240 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9843    0.3773   -1.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3473    1.2475   -2.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4898    1.5309   -3.4090 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6126    1.7903   -2.6815 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7836   -0.9085   -1.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5187   -1.5879   -2.5577 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2295   -1.7297   -0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3079   -2.0770    0.5923 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2370   -0.9758    0.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5519   -1.9082    1.3959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2136   -4.0739   -0.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1623   -2.5596   -1.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9355   -3.0073    0.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5162   -1.0555    0.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3104    0.0657    2.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7556    1.7825    2.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3090    0.3956   -0.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8402    2.1421   -0.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6256    0.3668    1.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8314   -0.2103   -1.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1075    0.9177   -0.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4447   -0.7805    0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8987    3.5624    2.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2982    3.5554    1.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5070    1.7279    0.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.8241    0.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1577    0.9079   -0.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2334    1.3148   -3.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8629   -0.7434   -1.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4353   -0.9042   -3.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7984   -2.6870   -0.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2963   -1.5656    1.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7857   -0.3230    1.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2506   -2.5260    1.7652 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  1  0
 10 11  1  0
 10 12  2  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  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 21 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 17  3  1  0
 29 19  1  0
 15  5  2  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
 11 40  1  0
 11 41  1  0
 11 42  1  0
 13 43  1  0
 14 44  1  0
 16 45  1  0
 19 46  1  0
 21 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
 28 52  1  0
 29 53  1  0
 30 54  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₉H₂₄N₂O₉

Average Molecular Weight

424.4019

Monoisotopic Molecular Weight

424.148180376

IUPAC Name

6-{[3-(2-acetamidoethyl)-5-methoxy-1H-indol-6-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-{[3-(2-acetamidoethyl)-5-methoxy-1H-indol-6-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(NC=C2CCNC(C)=O)C=C1OC1OC(C(O)C(O)C1O)C(O)=O

InChI Identifier

InChI=1S/C19H24N2O9/c1-8(22)20-4-3-9-7-21-11-6-13(12(28-2)5-10(9)11)29-19-16(25)14(23)15(24)17(30-19)18(26)27/h5-7,14-17,19,21,23-25H,3-4H2,1-2H3,(H,20,22)(H,26,27)

InChI Key

BIRHYNBRXCOXLU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
O-glycosyl compound
N-acetyl-2-arylethylamine
3-alkylindole
Indole or derivatives
Indole
Anisole
Alkyl aryl ether
Beta-hydroxy acid
Hydroxy acid
Benzenoid
Substituted pyrrole
Pyran
Oxane
Monosaccharide
Pyrrole
Acetamide
Heteroaromatic compound
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Acetal
Carboxylic acid derivative
Carboxylic acid
Ether
Oxacycle
Azacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Organonitrogen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Kidney (HMDB: HMDB0060786)
Liver (HMDB: HMDB0060786)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060786)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060786)

Cellular substructure

Cytoplasm (HMDB: HMDB0060786)

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	3.69 g/L	ALOGPS
logP	-0.08	ALOGPS
logP	-1.1	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	3.28	ChemAxon
pKa (Strongest Basic)	-0.94	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	170.57 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	100.27 m³·mol⁻¹	ChemAxon
Polarizability	42.3 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	197.328	31661259
DarkChem	[M-H]-	196.423	31661259
DeepCCS	[M+H]+	191.907	30932474
DeepCCS	[M-H]-	189.55	30932474
DeepCCS	[M-2H]-	223.642	30932474
DeepCCS	[M+Na]+	199.043	30932474
AllCCS	[M+H]+	198.2	32859911
AllCCS	[M+H-H2O]+	195.9	32859911
AllCCS	[M+NH4]+	200.3	32859911
AllCCS	[M+Na]+	200.9	32859911
AllCCS	[M-H]-	194.5	32859911
AllCCS	[M+Na-2H]-	195.1	32859911
AllCCS	[M+HCOO]-	195.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-Hydroxymelatonin glucuronide	COC1=CC2=C(NC=C2CCNC(C)=O)C=C1OC1OC(C(O)C(O)C1O)C(O)=O	4838.1	Standard polar	33892256
6-Hydroxymelatonin glucuronide	COC1=CC2=C(NC=C2CCNC(C)=O)C=C1OC1OC(C(O)C(O)C1O)C(O)=O	3493.8	Standard non polar	33892256
6-Hydroxymelatonin glucuronide	COC1=CC2=C(NC=C2CCNC(C)=O)C=C1OC1OC(C(O)C(O)C1O)C(O)=O	4141.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6-Hydroxymelatonin glucuronide,1TMS,isomer #1	COC1=CC2=C(C=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O)[NH]C=C2CCNC(C)=O	3781.7	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,1TMS,isomer #2	COC1=CC2=C(C=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O)[NH]C=C2CCNC(C)=O	3795.3	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,1TMS,isomer #3	COC1=CC2=C(C=C1OC1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C)[NH]C=C2CCNC(C)=O	3804.6	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,1TMS,isomer #4	COC1=CC2=C(C=C1OC1OC(C(=O)O[Si](C)(C)C)C(O)C(O)C1O)[NH]C=C2CCNC(C)=O	3766.9	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,1TMS,isomer #5	COC1=CC2=C(C=C1OC1OC(C(=O)O)C(O)C(O)C1O)N([Si](C)(C)C)C=C2CCNC(C)=O	3915.6	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,1TMS,isomer #6	COC1=CC2=C(C=C1OC1OC(C(=O)O)C(O)C(O)C1O)[NH]C=C2CCN(C(C)=O)[Si](C)(C)C	3823.4	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,2TMS,isomer #1	COC1=CC2=C(C=C1OC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)[NH]C=C2CCNC(C)=O	3698.7	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,2TMS,isomer #10	COC1=CC2=C(C=C1OC1OC(C(=O)O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)[NH]C=C2CCNC(C)=O	3699.1	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,2TMS,isomer #11	COC1=CC2=C(C=C1OC1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C)[NH]C=C2CCN(C(C)=O)[Si](C)(C)C	3697.2	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,2TMS,isomer #12	COC1=CC2=C(C=C1OC1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C)N([Si](C)(C)C)C=C2CCNC(C)=O	3806.9	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,2TMS,isomer #13	COC1=CC2=C(C=C1OC1OC(C(=O)O[Si](C)(C)C)C(O)C(O)C1O)[NH]C=C2CCN(C(C)=O)[Si](C)(C)C	3653.5	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,2TMS,isomer #14	COC1=CC2=C(C=C1OC1OC(C(=O)O[Si](C)(C)C)C(O)C(O)C1O)N([Si](C)(C)C)C=C2CCNC(C)=O	3770.8	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,2TMS,isomer #15	COC1=CC2=C(C=C1OC1OC(C(=O)O)C(O)C(O)C1O)N([Si](C)(C)C)C=C2CCN(C(C)=O)[Si](C)(C)C	3799.7	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,2TMS,isomer #2	COC1=CC2=C(C=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)[NH]C=C2CCNC(C)=O	3745.7	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,2TMS,isomer #3	COC1=CC2=C(C=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)[NH]C=C2CCNC(C)=O	3740.6	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,2TMS,isomer #4	COC1=CC2=C(C=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O)[NH]C=C2CCN(C(C)=O)[Si](C)(C)C	3685.9	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,2TMS,isomer #5	COC1=CC2=C(C=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O)N([Si](C)(C)C)C=C2CCNC(C)=O	3789.5	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,2TMS,isomer #6	COC1=CC2=C(C=C1OC1OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)[NH]C=C2CCNC(C)=O	3701.3	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,2TMS,isomer #7	COC1=CC2=C(C=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[NH]C=C2CCNC(C)=O	3750.2	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,2TMS,isomer #8	COC1=CC2=C(C=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O)[NH]C=C2CCN(C(C)=O)[Si](C)(C)C	3686.5	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,2TMS,isomer #9	COC1=CC2=C(C=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O)N([Si](C)(C)C)C=C2CCNC(C)=O	3805.9	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,3TMS,isomer #1	COC1=CC2=C(C=C1OC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)[NH]C=C2CCNC(C)=O	3680.9	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,3TMS,isomer #10	COC1=CC2=C(C=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O)N([Si](C)(C)C)C=C2CCN(C(C)=O)[Si](C)(C)C	3714.1	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,3TMS,isomer #11	COC1=CC2=C(C=C1OC1OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[NH]C=C2CCNC(C)=O	3674.3	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,3TMS,isomer #12	COC1=CC2=C(C=C1OC1OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)[NH]C=C2CCN(C(C)=O)[Si](C)(C)C	3604.6	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,3TMS,isomer #13	COC1=CC2=C(C=C1OC1OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)N([Si](C)(C)C)C=C2CCNC(C)=O	3694.0	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,3TMS,isomer #14	COC1=CC2=C(C=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[NH]C=C2CCN(C(C)=O)[Si](C)(C)C	3648.6	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,3TMS,isomer #15	COC1=CC2=C(C=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)N([Si](C)(C)C)C=C2CCNC(C)=O	3761.6	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,3TMS,isomer #16	COC1=CC2=C(C=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O)N([Si](C)(C)C)C=C2CCN(C(C)=O)[Si](C)(C)C	3717.6	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,3TMS,isomer #17	COC1=CC2=C(C=C1OC1OC(C(=O)O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)[NH]C=C2CCN(C(C)=O)[Si](C)(C)C	3606.3	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,3TMS,isomer #18	COC1=CC2=C(C=C1OC1OC(C(=O)O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)N([Si](C)(C)C)C=C2CCNC(C)=O	3704.9	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,3TMS,isomer #19	COC1=CC2=C(C=C1OC1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C)N([Si](C)(C)C)C=C2CCN(C(C)=O)[Si](C)(C)C	3722.0	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,3TMS,isomer #2	COC1=CC2=C(C=C1OC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)[NH]C=C2CCNC(C)=O	3696.4	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,3TMS,isomer #20	COC1=CC2=C(C=C1OC1OC(C(=O)O[Si](C)(C)C)C(O)C(O)C1O)N([Si](C)(C)C)C=C2CCN(C(C)=O)[Si](C)(C)C	3666.0	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,3TMS,isomer #3	COC1=CC2=C(C=C1OC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)[NH]C=C2CCN(C(C)=O)[Si](C)(C)C	3612.5	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,3TMS,isomer #4	COC1=CC2=C(C=C1OC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)N([Si](C)(C)C)C=C2CCNC(C)=O	3705.4	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,3TMS,isomer #5	COC1=CC2=C(C=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[NH]C=C2CCNC(C)=O	3739.2	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,3TMS,isomer #6	COC1=CC2=C(C=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)[NH]C=C2CCN(C(C)=O)[Si](C)(C)C	3651.8	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,3TMS,isomer #7	COC1=CC2=C(C=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)N([Si](C)(C)C)C=C2CCNC(C)=O	3752.5	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,3TMS,isomer #8	COC1=CC2=C(C=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)[NH]C=C2CCN(C(C)=O)[Si](C)(C)C	3649.1	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,3TMS,isomer #9	COC1=CC2=C(C=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)N([Si](C)(C)C)C=C2CCNC(C)=O	3752.9	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,4TMS,isomer #1	COC1=CC2=C(C=C1OC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[NH]C=C2CCNC(C)=O	3680.0	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,4TMS,isomer #10	COC1=CC2=C(C=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)N([Si](C)(C)C)C=C2CCN(C(C)=O)[Si](C)(C)C	3694.5	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,4TMS,isomer #11	COC1=CC2=C(C=C1OC1OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[NH]C=C2CCN(C(C)=O)[Si](C)(C)C	3591.7	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,4TMS,isomer #12	COC1=CC2=C(C=C1OC1OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)N([Si](C)(C)C)C=C2CCNC(C)=O	3659.2	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,4TMS,isomer #13	COC1=CC2=C(C=C1OC1OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)N([Si](C)(C)C)C=C2CCN(C(C)=O)[Si](C)(C)C	3627.9	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,4TMS,isomer #14	COC1=CC2=C(C=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)N([Si](C)(C)C)C=C2CCN(C(C)=O)[Si](C)(C)C	3688.7	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,4TMS,isomer #15	COC1=CC2=C(C=C1OC1OC(C(=O)O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)N([Si](C)(C)C)C=C2CCN(C(C)=O)[Si](C)(C)C	3648.2	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,4TMS,isomer #2	COC1=CC2=C(C=C1OC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)[NH]C=C2CCN(C(C)=O)[Si](C)(C)C	3602.7	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,4TMS,isomer #3	COC1=CC2=C(C=C1OC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)N([Si](C)(C)C)C=C2CCNC(C)=O	3681.7	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,4TMS,isomer #4	COC1=CC2=C(C=C1OC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)[NH]C=C2CCN(C(C)=O)[Si](C)(C)C	3618.4	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,4TMS,isomer #5	COC1=CC2=C(C=C1OC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)N([Si](C)(C)C)C=C2CCNC(C)=O	3707.8	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,4TMS,isomer #6	COC1=CC2=C(C=C1OC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)N([Si](C)(C)C)C=C2CCN(C(C)=O)[Si](C)(C)C	3645.7	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,4TMS,isomer #7	COC1=CC2=C(C=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[NH]C=C2CCN(C(C)=O)[Si](C)(C)C	3646.9	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,4TMS,isomer #8	COC1=CC2=C(C=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)N([Si](C)(C)C)C=C2CCNC(C)=O	3736.0	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,4TMS,isomer #9	COC1=CC2=C(C=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)N([Si](C)(C)C)C=C2CCN(C(C)=O)[Si](C)(C)C	3689.9	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,5TMS,isomer #1	COC1=CC2=C(C=C1OC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[NH]C=C2CCN(C(C)=O)[Si](C)(C)C	3627.3	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,5TMS,isomer #1	COC1=CC2=C(C=C1OC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[NH]C=C2CCN(C(C)=O)[Si](C)(C)C	3538.7	Standard non polar	33892256
6-Hydroxymelatonin glucuronide,5TMS,isomer #1	COC1=CC2=C(C=C1OC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[NH]C=C2CCN(C(C)=O)[Si](C)(C)C	4013.3	Standard polar	33892256
6-Hydroxymelatonin glucuronide,5TMS,isomer #2	COC1=CC2=C(C=C1OC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)N([Si](C)(C)C)C=C2CCNC(C)=O	3694.9	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,5TMS,isomer #2	COC1=CC2=C(C=C1OC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)N([Si](C)(C)C)C=C2CCNC(C)=O	3413.1	Standard non polar	33892256
6-Hydroxymelatonin glucuronide,5TMS,isomer #2	COC1=CC2=C(C=C1OC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)N([Si](C)(C)C)C=C2CCNC(C)=O	4047.0	Standard polar	33892256
6-Hydroxymelatonin glucuronide,5TMS,isomer #3	COC1=CC2=C(C=C1OC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)N([Si](C)(C)C)C=C2CCN(C(C)=O)[Si](C)(C)C	3640.9	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,5TMS,isomer #3	COC1=CC2=C(C=C1OC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)N([Si](C)(C)C)C=C2CCN(C(C)=O)[Si](C)(C)C	3545.1	Standard non polar	33892256
6-Hydroxymelatonin glucuronide,5TMS,isomer #3	COC1=CC2=C(C=C1OC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)N([Si](C)(C)C)C=C2CCN(C(C)=O)[Si](C)(C)C	4234.5	Standard polar	33892256
6-Hydroxymelatonin glucuronide,5TMS,isomer #4	COC1=CC2=C(C=C1OC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)N([Si](C)(C)C)C=C2CCN(C(C)=O)[Si](C)(C)C	3656.0	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,5TMS,isomer #4	COC1=CC2=C(C=C1OC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)N([Si](C)(C)C)C=C2CCN(C(C)=O)[Si](C)(C)C	3598.9	Standard non polar	33892256
6-Hydroxymelatonin glucuronide,5TMS,isomer #4	COC1=CC2=C(C=C1OC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)N([Si](C)(C)C)C=C2CCN(C(C)=O)[Si](C)(C)C	4288.1	Standard polar	33892256
6-Hydroxymelatonin glucuronide,5TMS,isomer #5	COC1=CC2=C(C=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)N([Si](C)(C)C)C=C2CCN(C(C)=O)[Si](C)(C)C	3682.1	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,5TMS,isomer #5	COC1=CC2=C(C=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)N([Si](C)(C)C)C=C2CCN(C(C)=O)[Si](C)(C)C	3506.5	Standard non polar	33892256
6-Hydroxymelatonin glucuronide,5TMS,isomer #5	COC1=CC2=C(C=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)N([Si](C)(C)C)C=C2CCN(C(C)=O)[Si](C)(C)C	4198.9	Standard polar	33892256
6-Hydroxymelatonin glucuronide,5TMS,isomer #6	COC1=CC2=C(C=C1OC1OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)N([Si](C)(C)C)C=C2CCN(C(C)=O)[Si](C)(C)C	3626.3	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,5TMS,isomer #6	COC1=CC2=C(C=C1OC1OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)N([Si](C)(C)C)C=C2CCN(C(C)=O)[Si](C)(C)C	3534.9	Standard non polar	33892256
6-Hydroxymelatonin glucuronide,5TMS,isomer #6	COC1=CC2=C(C=C1OC1OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)N([Si](C)(C)C)C=C2CCN(C(C)=O)[Si](C)(C)C	4242.9	Standard polar	33892256
6-Hydroxymelatonin glucuronide,6TMS,isomer #1	COC1=CC2=C(C=C1OC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)N([Si](C)(C)C)C=C2CCN(C(C)=O)[Si](C)(C)C	3662.4	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,6TMS,isomer #1	COC1=CC2=C(C=C1OC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)N([Si](C)(C)C)C=C2CCN(C(C)=O)[Si](C)(C)C	3504.9	Standard non polar	33892256
6-Hydroxymelatonin glucuronide,6TMS,isomer #1	COC1=CC2=C(C=C1OC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)N([Si](C)(C)C)C=C2CCN(C(C)=O)[Si](C)(C)C	3926.6	Standard polar	33892256
6-Hydroxymelatonin glucuronide,1TBDMS,isomer #1	COC1=CC2=C(C=C1OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)[NH]C=C2CCNC(C)=O	4084.0	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,1TBDMS,isomer #2	COC1=CC2=C(C=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)[NH]C=C2CCNC(C)=O	4108.1	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,1TBDMS,isomer #3	COC1=CC2=C(C=C1OC1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)[NH]C=C2CCNC(C)=O	4106.8	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,1TBDMS,isomer #4	COC1=CC2=C(C=C1OC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)[NH]C=C2CCNC(C)=O	4085.0	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,1TBDMS,isomer #5	COC1=CC2=C(C=C1OC1OC(C(=O)O)C(O)C(O)C1O)N([Si](C)(C)C(C)(C)C)C=C2CCNC(C)=O	4188.8	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,1TBDMS,isomer #6	COC1=CC2=C(C=C1OC1OC(C(=O)O)C(O)C(O)C1O)[NH]C=C2CCN(C(C)=O)[Si](C)(C)C(C)(C)C	4073.6	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,2TBDMS,isomer #1	COC1=CC2=C(C=C1OC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)[NH]C=C2CCNC(C)=O	4252.1	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,2TBDMS,isomer #10	COC1=CC2=C(C=C1OC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)[NH]C=C2CCNC(C)=O	4256.4	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,2TBDMS,isomer #11	COC1=CC2=C(C=C1OC1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)[NH]C=C2CCN(C(C)=O)[Si](C)(C)C(C)(C)C	4186.8	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,2TBDMS,isomer #12	COC1=CC2=C(C=C1OC1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C=C2CCNC(C)=O	4329.7	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,2TBDMS,isomer #13	COC1=CC2=C(C=C1OC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)[NH]C=C2CCN(C(C)=O)[Si](C)(C)C(C)(C)C	4160.1	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,2TBDMS,isomer #14	COC1=CC2=C(C=C1OC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)N([Si](C)(C)C(C)(C)C)C=C2CCNC(C)=O	4281.9	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,2TBDMS,isomer #15	COC1=CC2=C(C=C1OC1OC(C(=O)O)C(O)C(O)C1O)N([Si](C)(C)C(C)(C)C)C=C2CCN(C(C)=O)[Si](C)(C)C(C)(C)C	4258.2	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,2TBDMS,isomer #2	COC1=CC2=C(C=C1OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)[NH]C=C2CCNC(C)=O	4270.4	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,2TBDMS,isomer #3	COC1=CC2=C(C=C1OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)[NH]C=C2CCNC(C)=O	4275.0	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,2TBDMS,isomer #4	COC1=CC2=C(C=C1OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)[NH]C=C2CCN(C(C)=O)[Si](C)(C)C(C)(C)C	4175.7	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,2TBDMS,isomer #5	COC1=CC2=C(C=C1OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)N([Si](C)(C)C(C)(C)C)C=C2CCNC(C)=O	4312.7	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,2TBDMS,isomer #6	COC1=CC2=C(C=C1OC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)[NH]C=C2CCNC(C)=O	4248.7	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,2TBDMS,isomer #7	COC1=CC2=C(C=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)[NH]C=C2CCNC(C)=O	4278.9	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,2TBDMS,isomer #8	COC1=CC2=C(C=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)[NH]C=C2CCN(C(C)=O)[Si](C)(C)C(C)(C)C	4185.7	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,2TBDMS,isomer #9	COC1=CC2=C(C=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)N([Si](C)(C)C(C)(C)C)C=C2CCNC(C)=O	4329.1	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,3TBDMS,isomer #1	COC1=CC2=C(C=C1OC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)[NH]C=C2CCNC(C)=O	4421.0	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,3TBDMS,isomer #10	COC1=CC2=C(C=C1OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)N([Si](C)(C)C(C)(C)C)C=C2CCN(C(C)=O)[Si](C)(C)C(C)(C)C	4345.3	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,3TBDMS,isomer #11	COC1=CC2=C(C=C1OC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)[NH]C=C2CCNC(C)=O	4426.3	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,3TBDMS,isomer #12	COC1=CC2=C(C=C1OC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)[NH]C=C2CCN(C(C)=O)[Si](C)(C)C(C)(C)C	4295.5	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,3TBDMS,isomer #13	COC1=CC2=C(C=C1OC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)N([Si](C)(C)C(C)(C)C)C=C2CCNC(C)=O	4408.1	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,3TBDMS,isomer #14	COC1=CC2=C(C=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)[NH]C=C2CCN(C(C)=O)[Si](C)(C)C(C)(C)C	4347.6	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,3TBDMS,isomer #15	COC1=CC2=C(C=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C=C2CCNC(C)=O	4472.3	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,3TBDMS,isomer #16	COC1=CC2=C(C=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)N([Si](C)(C)C(C)(C)C)C=C2CCN(C(C)=O)[Si](C)(C)C(C)(C)C	4360.5	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,3TBDMS,isomer #17	COC1=CC2=C(C=C1OC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)[NH]C=C2CCN(C(C)=O)[Si](C)(C)C(C)(C)C	4308.4	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,3TBDMS,isomer #18	COC1=CC2=C(C=C1OC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C=C2CCNC(C)=O	4414.8	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,3TBDMS,isomer #19	COC1=CC2=C(C=C1OC1OC(C(=O)O)C(O)C(O)C1O[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	4356.0	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,3TBDMS,isomer #2	COC1=CC2=C(C=C1OC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)[NH]C=C2CCNC(C)=O	4449.4	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,3TBDMS,isomer #20	COC1=CC2=C(C=C1OC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)N([Si](C)(C)C(C)(C)C)C=C2CCN(C(C)=O)[Si](C)(C)C(C)(C)C	4323.5	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,3TBDMS,isomer #3	COC1=CC2=C(C=C1OC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)[NH]C=C2CCN(C(C)=O)[Si](C)(C)C(C)(C)C	4308.9	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,3TBDMS,isomer #4	COC1=CC2=C(C=C1OC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)N([Si](C)(C)C(C)(C)C)C=C2CCNC(C)=O	4412.3	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,3TBDMS,isomer #5	COC1=CC2=C(C=C1OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)[NH]C=C2CCNC(C)=O	4455.2	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,3TBDMS,isomer #6	COC1=CC2=C(C=C1OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)[NH]C=C2CCN(C(C)=O)[Si](C)(C)C(C)(C)C	4331.5	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,3TBDMS,isomer #7	COC1=CC2=C(C=C1OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)N([Si](C)(C)C(C)(C)C)C=C2CCNC(C)=O	4446.6	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,3TBDMS,isomer #8	COC1=CC2=C(C=C1OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)[NH]C=C2CCN(C(C)=O)[Si](C)(C)C(C)(C)C	4338.4	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,3TBDMS,isomer #9	COC1=CC2=C(C=C1OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C=C2CCNC(C)=O	4452.1	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,4TBDMS,isomer #1	COC1=CC2=C(C=C1OC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)[NH]C=C2CCNC(C)=O	4576.6	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,4TBDMS,isomer #10	COC1=CC2=C(C=C1OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[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	4484.5	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,4TBDMS,isomer #11	COC1=CC2=C(C=C1OC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)[NH]C=C2CCN(C(C)=O)[Si](C)(C)C(C)(C)C	4438.6	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,4TBDMS,isomer #12	COC1=CC2=C(C=C1OC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C=C2CCNC(C)=O	4531.9	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,4TBDMS,isomer #13	COC1=CC2=C(C=C1OC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)N([Si](C)(C)C(C)(C)C)C=C2CCN(C(C)=O)[Si](C)(C)C(C)(C)C	4438.7	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,4TBDMS,isomer #14	COC1=CC2=C(C=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[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	4492.9	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,4TBDMS,isomer #15	COC1=CC2=C(C=C1OC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[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	4452.4	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,4TBDMS,isomer #2	COC1=CC2=C(C=C1OC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)[NH]C=C2CCN(C(C)=O)[Si](C)(C)C(C)(C)C	4433.0	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,4TBDMS,isomer #3	COC1=CC2=C(C=C1OC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)N([Si](C)(C)C(C)(C)C)C=C2CCNC(C)=O	4534.8	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,4TBDMS,isomer #4	COC1=CC2=C(C=C1OC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)[NH]C=C2CCN(C(C)=O)[Si](C)(C)C(C)(C)C	4465.9	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,4TBDMS,isomer #5	COC1=CC2=C(C=C1OC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C=C2CCNC(C)=O	4568.2	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,4TBDMS,isomer #6	COC1=CC2=C(C=C1OC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)N([Si](C)(C)C(C)(C)C)C=C2CCN(C(C)=O)[Si](C)(C)C(C)(C)C	4451.1	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,4TBDMS,isomer #7	COC1=CC2=C(C=C1OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)[NH]C=C2CCN(C(C)=O)[Si](C)(C)C(C)(C)C	4495.3	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,4TBDMS,isomer #8	COC1=CC2=C(C=C1OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C=C2CCNC(C)=O	4579.8	Semi standard non polar	33892256
6-Hydroxymelatonin glucuronide,4TBDMS,isomer #9	COC1=CC2=C(C=C1OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)N([Si](C)(C)C(C)(C)C)C=C2CCN(C(C)=O)[Si](C)(C)C(C)(C)C	4476.2	Semi 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-Hydroxymelatonin glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9136200000-4e77c15f576b1f0659bd	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Hydroxymelatonin glucuronide GC-MS (3 TMS) - 70eV, Positive	splash10-004i-8182149000-28cd8edfbe1afda64de7	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Hydroxymelatonin glucuronide 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-Hydroxymelatonin glucuronide 10V, Positive-QTOF	splash10-0ars-1194600000-6b85f6c71f4625d0e5ca	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxymelatonin glucuronide 20V, Positive-QTOF	splash10-0a4i-0392000000-badac860a1a4e28b1fd4	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxymelatonin glucuronide 40V, Positive-QTOF	splash10-052o-2960000000-f661f6510d77424918f5	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxymelatonin glucuronide 10V, Negative-QTOF	splash10-05fs-3387900000-ddab8f2b9085aa9b1310	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxymelatonin glucuronide 20V, Negative-QTOF	splash10-0532-3293100000-4ab45aa80158d911d30a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxymelatonin glucuronide 40V, Negative-QTOF	splash10-0a4i-9370000000-3b7c10cd1f3ea2bfb7cb	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxymelatonin glucuronide 10V, Positive-QTOF	splash10-00or-0007900000-85448c71050d10a8a9f8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxymelatonin glucuronide 20V, Positive-QTOF	splash10-014l-0429200000-a3c28c9b6e73e0cca091	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxymelatonin glucuronide 40V, Positive-QTOF	splash10-0096-1911000000-f1ec2afd7c487684f22f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxymelatonin glucuronide 10V, Negative-QTOF	splash10-00di-0005900000-8fd6dd0eba5a3f2c5a7e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxymelatonin glucuronide 20V, Negative-QTOF	splash10-0a4i-9002000000-3e5fb94a131a70d478d0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxymelatonin glucuronide 40V, Negative-QTOF	splash10-0006-9332000000-96b56eaf6f03b24dda01	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

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

131769951

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-Hydroxymelatonin glucuronide (HMDB0060786)

MOL for HMDB0060786 (6-Hydroxymelatonin glucuronide)

3D MOL for HMDB0060786 (6-Hydroxymelatonin glucuronide)

3D SDF for HMDB0060786 (6-Hydroxymelatonin glucuronide)

3D-SDF for HMDB0060786 (6-Hydroxymelatonin glucuronide)

PDB for HMDB0060786 (6-Hydroxymelatonin glucuronide)

3D PDB for HMDB0060786 (6-Hydroxymelatonin glucuronide)

SMILES for HMDB0060786 (6-Hydroxymelatonin glucuronide)

INCHI for HMDB0060786 (6-Hydroxymelatonin glucuronide)

Structure for HMDB0060786 (6-Hydroxymelatonin glucuronide)

3D Structure for HMDB0060786 (6-Hydroxymelatonin glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra