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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-04 19:02:19 UTC

Update Date

2021-09-14 14:59:53 UTC

HMDB ID

HMDB0060830

Secondary Accession Numbers

HMDB60830

Metabolite Identification

Common Name

Melatonin glucuronide

Description

Melatonin glucuronide belongs to the class of organic compounds known as 1-pyranosylindoles. These are nucleoside and nucleotide analogs with a structure that consists of an indole base which is N-substituted at the 1-position with a pyranose moiety. Nucleotide analogues contain a phosphate group linked to the C5 carbon atom of the pyranose. Melatonin Listen/ˌmɛləˈtoʊnɪn/, also known chemically as N-acetyl-5-methoxytryptamine, is a naturally occurring compound found in animals, plants, and microbes. Melatonin glucuronide is an extremely weak basic (essentially neutral) compound (based on its pKa). Melatonin glucuronide 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.

Structure

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


  Mrv0541 07041312022D          

 29 31  0  0  0  0            999 V2000
   -2.5960    4.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3411    3.2522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8931    2.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6382    1.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1902    1.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9972    1.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2521    2.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7001    2.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4097    0.6984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8576    0.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1039    0.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3895    0.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6750    0.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9605    0.0084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2461    0.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4684    0.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2461    1.2459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2301    0.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5657   -0.1415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3862   -0.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8711    0.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6916    0.3535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5355    1.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0205    1.8608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7151    1.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3795    2.0333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7217   -0.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5422   -1.0676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2368   -1.6488    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  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  9 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
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
M  END

HMDB0060830
     RDKit          3D
Melatonin glucuronide
 53 55  0  0  0  0  0  0  0  0999 V2000
    2.9175    5.5232    1.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9722    4.2151    0.9129 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8796    3.4176    0.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5749    3.8299    0.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4619    2.9742    0.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2449    1.6847   -0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0784    1.2852   -0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1212    2.1511    0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0269   -0.0027   -0.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2107   -0.8295   -0.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8791   -1.3769    0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0168   -2.1638   -0.0848 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8157   -2.7905    0.9296 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0018   -3.6139    0.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5089   -2.6426    2.1404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3039   -0.3516   -0.7983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0661    0.6905   -0.4246 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5379    0.7439   -0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9265    0.3092    0.7868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8111   -0.6844    0.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1300   -1.9170    1.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8993   -1.9323    1.5504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8651   -3.0556    1.6106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7779   -0.9350   -0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4228   -2.1470    0.0608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9302   -1.0932   -1.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7897   -1.3279   -2.5013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0514    0.1134   -1.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0870   -0.2313   -2.5968 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7499    6.2058    0.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925    5.7552    1.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0680    5.6055    2.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3707    4.8416    1.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4687    3.3316    0.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1281    1.7850    0.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9722   -0.2741   -1.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9029   -1.7089   -1.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0912   -0.5637    0.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1192   -2.0499    0.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2696   -2.2839   -1.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8646   -2.9343    0.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8007   -4.1270   -0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1867   -4.3698    1.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6205   -1.3319   -1.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7750    1.8536   -0.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4777   -0.4023    1.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3190   -3.1590    2.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4637   -0.0795   -0.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0678   -2.8784   -0.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3383   -2.0249   -1.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6078   -0.7569   -3.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7194    0.8505   -2.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2562   -1.1273   -2.9959 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  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
  9 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
  8  3  1  0
 28 18  1  0
 17  6  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  5 34  1  0
  8 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 14 41  1  0
 14 42  1  0
 14 43  1  0
 16 44  1  0
 18 45  1  0
 20 46  1  0
 23 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
M  END


  Mrv0541 07041312022D          

 29 31  0  0  0  0            999 V2000
   -2.5960    4.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3411    3.2522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8931    2.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6382    1.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1902    1.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9972    1.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2521    2.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7001    2.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4097    0.6984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8576    0.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1039    0.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3895    0.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6750    0.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9605    0.0084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2461    0.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4684    0.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2461    1.2459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2301    0.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5657   -0.1415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3862   -0.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8711    0.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6916    0.3535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5355    1.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0205    1.8608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7151    1.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3795    2.0333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7217   -0.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5422   -1.0676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2368   -1.6488    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  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  9 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
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060830

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(C=C1)N(C=C2CCNC(C)=O)C1OC(C(O)C(O)C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H24N2O8/c1-9(22)20-6-5-10-8-21(13-4-3-11(28-2)7-12(10)13)18-16(25)14(23)15(24)17(29-18)19(26)27/h3-4,7-8,14-18,23-25H,5-6H2,1-2H3,(H,20,22)(H,26,27)

> <INCHI_KEY>
GXNGLFUTEZJKRQ-UHFFFAOYSA-N

> <FORMULA>
C19H24N2O8

> <MOLECULAR_WEIGHT>
408.4025

> <EXACT_MASS>
408.153265754

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
41.73818890050896

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.16

> <JCHEM_LOGP>
-0.7223987583333327

> <ALOGPS_LOGS>
-2.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.383442299661919

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5033403753677708

> <JCHEM_PKA_STRONGEST_BASIC>
-0.940868913265008

> <JCHEM_POLAR_SURFACE_AREA>
150.48

> <JCHEM_REFRACTIVITY>
98.70609999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060830
     RDKit          3D
Melatonin glucuronide
 53 55  0  0  0  0  0  0  0  0999 V2000
    2.9175    5.5232    1.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9722    4.2151    0.9129 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8796    3.4176    0.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5749    3.8299    0.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4619    2.9742    0.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2449    1.6847   -0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0784    1.2852   -0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1212    2.1511    0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0269   -0.0027   -0.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2107   -0.8295   -0.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8791   -1.3769    0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0168   -2.1638   -0.0848 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8157   -2.7905    0.9296 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0018   -3.6139    0.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5089   -2.6426    2.1404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3039   -0.3516   -0.7983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0661    0.6905   -0.4246 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5379    0.7439   -0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9265    0.3092    0.7868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8111   -0.6844    0.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1300   -1.9170    1.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8993   -1.9323    1.5504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8651   -3.0556    1.6106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7779   -0.9350   -0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4228   -2.1470    0.0608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9302   -1.0932   -1.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7897   -1.3279   -2.5013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0514    0.1134   -1.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0870   -0.2313   -2.5968 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7499    6.2058    0.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925    5.7552    1.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0680    5.6055    2.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3707    4.8416    1.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4687    3.3316    0.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1281    1.7850    0.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9722   -0.2741   -1.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9029   -1.7089   -1.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0912   -0.5637    0.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1192   -2.0499    0.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2696   -2.2839   -1.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8646   -2.9343    0.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8007   -4.1270   -0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1867   -4.3698    1.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6205   -1.3319   -1.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7750    1.8536   -0.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4777   -0.4023    1.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3190   -3.1590    2.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4637   -0.0795   -0.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0678   -2.8784   -0.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3383   -2.0249   -1.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6078   -0.7569   -3.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7194    0.8505   -2.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2562   -1.1273   -2.9959 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  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
  9 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
  8  3  1  0
 28 18  1  0
 17  6  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  5 34  1  0
  8 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 14 41  1  0
 14 42  1  0
 14 43  1  0
 16 44  1  0
 18 45  1  0
 20 46  1  0
 23 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
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      -4.846   7.535   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.370   6.071   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -5.400   4.926   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.925   3.462   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.955   2.317   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.461   2.637   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.937   4.102   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.907   5.246   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -8.231   1.304   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -7.201   0.159   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.794   0.786   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.460   0.016   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.127   0.786   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -1.793   0.016   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -0.459   0.786   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.874   0.016   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.459   2.326   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -9.763   1.143   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0     -10.389  -0.264   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0     -11.921  -0.425   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -12.826   0.821   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0     -14.358   0.660   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0     -12.200   2.228   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0     -13.105   3.473   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0     -10.668   2.389   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0     -10.042   3.795   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0     -12.547  -1.832   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0     -14.079  -1.993   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0     -11.642  -3.078   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6   10   18                                                  
CONECT   10    9   11                                                       
CONECT   11   10    5   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18    9   19   25                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   27                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   18   26                                                  
CONECT   26   25                                                            
CONECT   27   20   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

COMPND    HMDB0060830
HETATM    1  C1  UNL     1       2.918   5.523   1.392  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.972   4.215   0.913  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.880   3.418   0.608  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.575   3.830   0.745  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.462   2.974   0.420  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.245   1.685  -0.051  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.078   1.285  -0.183  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.121   2.151   0.146  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.027  -0.003  -0.656  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.211  -0.830  -0.947  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.879  -1.377   0.279  1.00  0.00           C  
HETATM   12  N1  UNL     1       4.017  -2.164  -0.085  1.00  0.00           N  
HETATM   13  C11 UNL     1       4.816  -2.790   0.930  1.00  0.00           C  
HETATM   14  C12 UNL     1       6.002  -3.614   0.592  1.00  0.00           C  
HETATM   15  O2  UNL     1       4.509  -2.643   2.140  1.00  0.00           O  
HETATM   16  C13 UNL     1      -0.304  -0.352  -0.798  1.00  0.00           C  
HETATM   17  N2  UNL     1      -1.066   0.691  -0.425  1.00  0.00           N  
HETATM   18  C14 UNL     1      -2.538   0.744  -0.422  1.00  0.00           C  
HETATM   19  O3  UNL     1      -2.926   0.309   0.787  1.00  0.00           O  
HETATM   20  C15 UNL     1      -3.811  -0.684   0.951  1.00  0.00           C  
HETATM   21  C16 UNL     1      -3.130  -1.917   1.386  1.00  0.00           C  
HETATM   22  O4  UNL     1      -1.899  -1.932   1.550  1.00  0.00           O  
HETATM   23  O5  UNL     1      -3.865  -3.056   1.611  1.00  0.00           O  
HETATM   24  C17 UNL     1      -4.778  -0.935  -0.182  1.00  0.00           C  
HETATM   25  O6  UNL     1      -5.423  -2.147   0.061  1.00  0.00           O  
HETATM   26  C18 UNL     1      -3.930  -1.093  -1.428  1.00  0.00           C  
HETATM   27  O7  UNL     1      -4.790  -1.328  -2.501  1.00  0.00           O  
HETATM   28  C19 UNL     1      -3.051   0.113  -1.650  1.00  0.00           C  
HETATM   29  O8  UNL     1      -2.087  -0.231  -2.597  1.00  0.00           O  
HETATM   30  H1  UNL     1       2.750   6.206   0.539  1.00  0.00           H  
HETATM   31  H2  UNL     1       3.893   5.755   1.878  1.00  0.00           H  
HETATM   32  H3  UNL     1       2.068   5.606   2.090  1.00  0.00           H  
HETATM   33  H4  UNL     1       0.371   4.842   1.114  1.00  0.00           H  
HETATM   34  H5  UNL     1      -1.469   3.332   0.540  1.00  0.00           H  
HETATM   35  H6  UNL     1       3.128   1.785   0.023  1.00  0.00           H  
HETATM   36  H7  UNL     1       2.972  -0.274  -1.554  1.00  0.00           H  
HETATM   37  H8  UNL     1       1.903  -1.709  -1.575  1.00  0.00           H  
HETATM   38  H9  UNL     1       3.091  -0.564   0.992  1.00  0.00           H  
HETATM   39  H10 UNL     1       2.119  -2.050   0.775  1.00  0.00           H  
HETATM   40  H11 UNL     1       4.270  -2.284  -1.088  1.00  0.00           H  
HETATM   41  H12 UNL     1       6.865  -2.934   0.424  1.00  0.00           H  
HETATM   42  H13 UNL     1       5.801  -4.127  -0.374  1.00  0.00           H  
HETATM   43  H14 UNL     1       6.187  -4.370   1.366  1.00  0.00           H  
HETATM   44  H15 UNL     1      -0.620  -1.332  -1.160  1.00  0.00           H  
HETATM   45  H16 UNL     1      -2.775   1.854  -0.455  1.00  0.00           H  
HETATM   46  H17 UNL     1      -4.478  -0.402   1.827  1.00  0.00           H  
HETATM   47  H18 UNL     1      -4.319  -3.159   2.532  1.00  0.00           H  
HETATM   48  H19 UNL     1      -5.464  -0.080  -0.249  1.00  0.00           H  
HETATM   49  H20 UNL     1      -5.068  -2.878  -0.486  1.00  0.00           H  
HETATM   50  H21 UNL     1      -3.338  -2.025  -1.288  1.00  0.00           H  
HETATM   51  H22 UNL     1      -4.608  -0.757  -3.270  1.00  0.00           H  
HETATM   52  H23 UNL     1      -3.719   0.851  -2.189  1.00  0.00           H  
HETATM   53  H24 UNL     1      -2.256  -1.127  -2.996  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   33
CONECT    5    6    6   34
CONECT    6    7   17
CONECT    7    8    8    9
CONECT    8   35
CONECT    9   10   16   16
CONECT   10   11   36   37
CONECT   11   12   38   39
CONECT   12   13   40
CONECT   13   14   15   15
CONECT   14   41   42   43
CONECT   16   17   44
CONECT   17   18
CONECT   18   19   28   45
CONECT   19   20
CONECT   20   21   24   46
CONECT   21   22   22   23
CONECT   23   47
CONECT   24   25   26   48
CONECT   25   49
CONECT   26   27   28   50
CONECT   27   51
CONECT   28   29   52
CONECT   29   53
END

HMDB0060830
     RDKit          3D
Melatonin glucuronide
 53 55  0  0  0  0  0  0  0  0999 V2000
    2.9175    5.5232    1.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9722    4.2151    0.9129 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8796    3.4176    0.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5749    3.8299    0.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4619    2.9742    0.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2449    1.6847   -0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0784    1.2852   -0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1212    2.1511    0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0269   -0.0027   -0.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2107   -0.8295   -0.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8791   -1.3769    0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0168   -2.1638   -0.0848 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8157   -2.7905    0.9296 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0018   -3.6139    0.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5089   -2.6426    2.1404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3039   -0.3516   -0.7983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0661    0.6905   -0.4246 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5379    0.7439   -0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9265    0.3092    0.7868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8111   -0.6844    0.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1300   -1.9170    1.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8993   -1.9323    1.5504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8651   -3.0556    1.6106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7779   -0.9350   -0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4228   -2.1470    0.0608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9302   -1.0932   -1.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7897   -1.3279   -2.5013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0514    0.1134   -1.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0870   -0.2313   -2.5968 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7499    6.2058    0.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925    5.7552    1.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0680    5.6055    2.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3707    4.8416    1.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4687    3.3316    0.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1281    1.7850    0.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9722   -0.2741   -1.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9029   -1.7089   -1.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0912   -0.5637    0.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1192   -2.0499    0.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2696   -2.2839   -1.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8646   -2.9343    0.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8007   -4.1270   -0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1867   -4.3698    1.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6205   -1.3319   -1.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7750    1.8536   -0.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4777   -0.4023    1.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3190   -3.1590    2.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4637   -0.0795   -0.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0678   -2.8784   -0.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3383   -2.0249   -1.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6078   -0.7569   -3.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7194    0.8505   -2.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2562   -1.1273   -2.9959 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  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
  9 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
  8  3  1  0
 28 18  1  0
 17  6  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  5 34  1  0
  8 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 14 41  1  0
 14 42  1  0
 14 43  1  0
 16 44  1  0
 18 45  1  0
 20 46  1  0
 23 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
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₉H₂₄N₂O₈

Average Molecular Weight

408.4025

Monoisotopic Molecular Weight

408.153265754

IUPAC Name

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

Traditional Name

6-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(C=C1)N(C=C2CCNC(C)=O)C1OC(C(O)C(O)C1O)C(O)=O

InChI Identifier

InChI=1S/C19H24N2O8/c1-9(22)20-6-5-10-8-21(13-4-3-11(28-2)7-12(10)13)18-16(25)14(23)15(24)17(29-18)19(26)27/h3-4,7-8,14-18,23-25H,5-6H2,1-2H3,(H,20,22)(H,26,27)

InChI Key

GXNGLFUTEZJKRQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-pyranosylindoles. These are nucleoside and nucleotide analogs with a structure that consists of an indole base which is N-substituted at the 1-position with a pyranose moiety. Nucleotide analogues contain a phosphate group linked to the C5 carbon atom of the pyranose.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Nucleoside and nucleotide analogues

Sub Class

1-pyranosylindoles

Direct Parent

1-pyranosylindoles

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060830)

Organ

Kidney (HMDB: HMDB0060830)
Liver (HMDB: HMDB0060830)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060830)

Cellular substructure

Cytoplasm (HMDB: HMDB0060830)

Source

Endogenous

Endogenous (HMDB: HMDB0060830)

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	1.57 g/L	ALOGPS
logP	-0.16	ALOGPS
logP	-0.72	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	3.5	ChemAxon
pKa (Strongest Basic)	-0.94	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	150.48 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	98.71 m³·mol⁻¹	ChemAxon
Polarizability	41.74 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	192.401	31661259
DarkChem	[M-H]-	192.231	31661259
DeepCCS	[M+H]+	190.989	30932474
DeepCCS	[M-H]-	188.631	30932474
DeepCCS	[M-2H]-	222.357	30932474
DeepCCS	[M+Na]+	197.585	30932474
AllCCS	[M+H]+	195.3	32859911
AllCCS	[M+H-H2O]+	192.9	32859911
AllCCS	[M+NH4]+	197.5	32859911
AllCCS	[M+Na]+	198.2	32859911
AllCCS	[M-H]-	192.2	32859911
AllCCS	[M+Na-2H]-	192.5	32859911
AllCCS	[M+HCOO]-	193.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.85 minutes	32390414
Predicted by Siyang on May 30, 2022	10.5586 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.11 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1397.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	197.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	114.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	170.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	84.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	312.1 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	343.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	295.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	719.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	351.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1158.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	243.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	251.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	364.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	210.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	120.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Melatonin glucuronide	COC1=CC2=C(C=C1)N(C=C2CCNC(C)=O)C1OC(C(O)C(O)C1O)C(O)=O	4767.0	Standard polar	33892256
Melatonin glucuronide	COC1=CC2=C(C=C1)N(C=C2CCNC(C)=O)C1OC(C(O)C(O)C1O)C(O)=O	3310.2	Standard non polar	33892256
Melatonin glucuronide	COC1=CC2=C(C=C1)N(C=C2CCNC(C)=O)C1OC(C(O)C(O)C1O)C(O)=O	3849.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Melatonin glucuronide,1TMS,isomer #1	COC1=CC=C2C(=C1)C(CCNC(C)=O)=CN2C1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O	3608.7	Semi standard non polar	33892256
Melatonin glucuronide,1TMS,isomer #2	COC1=CC=C2C(=C1)C(CCNC(C)=O)=CN2C1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O	3629.7	Semi standard non polar	33892256
Melatonin glucuronide,1TMS,isomer #3	COC1=CC=C2C(=C1)C(CCNC(C)=O)=CN2C1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C	3594.6	Semi standard non polar	33892256
Melatonin glucuronide,1TMS,isomer #4	COC1=CC=C2C(=C1)C(CCNC(C)=O)=CN2C1OC(C(=O)O[Si](C)(C)C)C(O)C(O)C1O	3604.5	Semi standard non polar	33892256
Melatonin glucuronide,1TMS,isomer #5	COC1=CC=C2C(=C1)C(CCN(C(C)=O)[Si](C)(C)C)=CN2C1OC(C(=O)O)C(O)C(O)C1O	3659.7	Semi standard non polar	33892256
Melatonin glucuronide,2TMS,isomer #1	COC1=CC=C2C(=C1)C(CCNC(C)=O)=CN2C1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3492.5	Semi standard non polar	33892256
Melatonin glucuronide,2TMS,isomer #10	COC1=CC=C2C(=C1)C(CCN(C(C)=O)[Si](C)(C)C)=CN2C1OC(C(=O)O[Si](C)(C)C)C(O)C(O)C1O	3464.0	Semi standard non polar	33892256
Melatonin glucuronide,2TMS,isomer #2	COC1=CC=C2C(=C1)C(CCNC(C)=O)=CN2C1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3523.6	Semi standard non polar	33892256
Melatonin glucuronide,2TMS,isomer #3	COC1=CC=C2C(=C1)C(CCNC(C)=O)=CN2C1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3499.3	Semi standard non polar	33892256
Melatonin glucuronide,2TMS,isomer #4	COC1=CC=C2C(=C1)C(CCN(C(C)=O)[Si](C)(C)C)=CN2C1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O	3496.9	Semi standard non polar	33892256
Melatonin glucuronide,2TMS,isomer #5	COC1=CC=C2C(=C1)C(CCNC(C)=O)=CN2C1OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3487.2	Semi standard non polar	33892256
Melatonin glucuronide,2TMS,isomer #6	COC1=CC=C2C(=C1)C(CCNC(C)=O)=CN2C1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3509.6	Semi standard non polar	33892256
Melatonin glucuronide,2TMS,isomer #7	COC1=CC=C2C(=C1)C(CCN(C(C)=O)[Si](C)(C)C)=CN2C1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O	3493.2	Semi standard non polar	33892256
Melatonin glucuronide,2TMS,isomer #8	COC1=CC=C2C(=C1)C(CCNC(C)=O)=CN2C1OC(C(=O)O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3442.8	Semi standard non polar	33892256
Melatonin glucuronide,2TMS,isomer #9	COC1=CC=C2C(=C1)C(CCN(C(C)=O)[Si](C)(C)C)=CN2C1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C	3476.6	Semi standard non polar	33892256
Melatonin glucuronide,3TMS,isomer #1	COC1=CC=C2C(=C1)C(CCNC(C)=O)=CN2C1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3422.6	Semi standard non polar	33892256
Melatonin glucuronide,3TMS,isomer #10	COC1=CC=C2C(=C1)C(CCN(C(C)=O)[Si](C)(C)C)=CN2C1OC(C(=O)O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3354.7	Semi standard non polar	33892256
Melatonin glucuronide,3TMS,isomer #2	COC1=CC=C2C(=C1)C(CCNC(C)=O)=CN2C1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3404.1	Semi standard non polar	33892256
Melatonin glucuronide,3TMS,isomer #3	COC1=CC=C2C(=C1)C(CCN(C(C)=O)[Si](C)(C)C)=CN2C1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3400.1	Semi standard non polar	33892256
Melatonin glucuronide,3TMS,isomer #4	COC1=CC=C2C(=C1)C(CCNC(C)=O)=CN2C1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3467.9	Semi standard non polar	33892256
Melatonin glucuronide,3TMS,isomer #5	COC1=CC=C2C(=C1)C(CCN(C(C)=O)[Si](C)(C)C)=CN2C1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3427.5	Semi standard non polar	33892256
Melatonin glucuronide,3TMS,isomer #6	COC1=CC=C2C(=C1)C(CCN(C(C)=O)[Si](C)(C)C)=CN2C1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3411.7	Semi standard non polar	33892256
Melatonin glucuronide,3TMS,isomer #7	COC1=CC=C2C(=C1)C(CCNC(C)=O)=CN2C1OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3396.2	Semi standard non polar	33892256
Melatonin glucuronide,3TMS,isomer #8	COC1=CC=C2C(=C1)C(CCN(C(C)=O)[Si](C)(C)C)=CN2C1OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3392.5	Semi standard non polar	33892256
Melatonin glucuronide,3TMS,isomer #9	COC1=CC=C2C(=C1)C(CCN(C(C)=O)[Si](C)(C)C)=CN2C1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3405.5	Semi standard non polar	33892256
Melatonin glucuronide,4TMS,isomer #1	COC1=CC=C2C(=C1)C(CCNC(C)=O)=CN2C1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3367.7	Semi standard non polar	33892256
Melatonin glucuronide,4TMS,isomer #2	COC1=CC=C2C(=C1)C(CCN(C(C)=O)[Si](C)(C)C)=CN2C1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3360.0	Semi standard non polar	33892256
Melatonin glucuronide,4TMS,isomer #3	COC1=CC=C2C(=C1)C(CCN(C(C)=O)[Si](C)(C)C)=CN2C1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3350.1	Semi standard non polar	33892256
Melatonin glucuronide,4TMS,isomer #4	COC1=CC=C2C(=C1)C(CCN(C(C)=O)[Si](C)(C)C)=CN2C1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3402.9	Semi standard non polar	33892256
Melatonin glucuronide,4TMS,isomer #5	COC1=CC=C2C(=C1)C(CCN(C(C)=O)[Si](C)(C)C)=CN2C1OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3332.8	Semi standard non polar	33892256
Melatonin glucuronide,5TMS,isomer #1	COC1=CC=C2C(=C1)C(CCN(C(C)=O)[Si](C)(C)C)=CN2C1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3362.8	Semi standard non polar	33892256
Melatonin glucuronide,5TMS,isomer #1	COC1=CC=C2C(=C1)C(CCN(C(C)=O)[Si](C)(C)C)=CN2C1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3382.1	Standard non polar	33892256
Melatonin glucuronide,5TMS,isomer #1	COC1=CC=C2C(=C1)C(CCN(C(C)=O)[Si](C)(C)C)=CN2C1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3762.3	Standard polar	33892256
Melatonin glucuronide,1TBDMS,isomer #1	COC1=CC=C2C(=C1)C(CCNC(C)=O)=CN2C1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3912.8	Semi standard non polar	33892256
Melatonin glucuronide,1TBDMS,isomer #2	COC1=CC=C2C(=C1)C(CCNC(C)=O)=CN2C1OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3933.5	Semi standard non polar	33892256
Melatonin glucuronide,1TBDMS,isomer #3	COC1=CC=C2C(=C1)C(CCNC(C)=O)=CN2C1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3919.4	Semi standard non polar	33892256
Melatonin glucuronide,1TBDMS,isomer #4	COC1=CC=C2C(=C1)C(CCNC(C)=O)=CN2C1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3902.0	Semi standard non polar	33892256
Melatonin glucuronide,1TBDMS,isomer #5	COC1=CC=C2C(=C1)C(CCN(C(C)=O)[Si](C)(C)C(C)(C)C)=CN2C1OC(C(=O)O)C(O)C(O)C1O	3888.6	Semi standard non polar	33892256
Melatonin glucuronide,2TBDMS,isomer #1	COC1=CC=C2C(=C1)C(CCNC(C)=O)=CN2C1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4030.6	Semi standard non polar	33892256
Melatonin glucuronide,2TBDMS,isomer #10	COC1=CC=C2C(=C1)C(CCN(C(C)=O)[Si](C)(C)C(C)(C)C)=CN2C1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3947.5	Semi standard non polar	33892256
Melatonin glucuronide,2TBDMS,isomer #2	COC1=CC=C2C(=C1)C(CCNC(C)=O)=CN2C1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4070.4	Semi standard non polar	33892256
Melatonin glucuronide,2TBDMS,isomer #3	COC1=CC=C2C(=C1)C(CCNC(C)=O)=CN2C1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4051.5	Semi standard non polar	33892256
Melatonin glucuronide,2TBDMS,isomer #4	COC1=CC=C2C(=C1)C(CCN(C(C)=O)[Si](C)(C)C(C)(C)C)=CN2C1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3968.6	Semi standard non polar	33892256
Melatonin glucuronide,2TBDMS,isomer #5	COC1=CC=C2C(=C1)C(CCNC(C)=O)=CN2C1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4031.4	Semi standard non polar	33892256
Melatonin glucuronide,2TBDMS,isomer #6	COC1=CC=C2C(=C1)C(CCNC(C)=O)=CN2C1OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4065.6	Semi standard non polar	33892256
Melatonin glucuronide,2TBDMS,isomer #7	COC1=CC=C2C(=C1)C(CCN(C(C)=O)[Si](C)(C)C(C)(C)C)=CN2C1OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3976.9	Semi standard non polar	33892256
Melatonin glucuronide,2TBDMS,isomer #8	COC1=CC=C2C(=C1)C(CCNC(C)=O)=CN2C1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4004.6	Semi standard non polar	33892256
Melatonin glucuronide,2TBDMS,isomer #9	COC1=CC=C2C(=C1)C(CCN(C(C)=O)[Si](C)(C)C(C)(C)C)=CN2C1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3974.9	Semi standard non polar	33892256
Melatonin glucuronide,3TBDMS,isomer #1	COC1=CC=C2C(=C1)C(CCNC(C)=O)=CN2C1OC(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	4144.3	Semi standard non polar	33892256
Melatonin glucuronide,3TBDMS,isomer #10	COC1=CC=C2C(=C1)C(CCN(C(C)=O)[Si](C)(C)C(C)(C)C)=CN2C1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4036.0	Semi standard non polar	33892256
Melatonin glucuronide,3TBDMS,isomer #2	COC1=CC=C2C(=C1)C(CCNC(C)=O)=CN2C1OC(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	4127.5	Semi standard non polar	33892256
Melatonin glucuronide,3TBDMS,isomer #3	COC1=CC=C2C(=C1)C(CCN(C(C)=O)[Si](C)(C)C(C)(C)C)=CN2C1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4054.9	Semi standard non polar	33892256
Melatonin glucuronide,3TBDMS,isomer #4	COC1=CC=C2C(=C1)C(CCNC(C)=O)=CN2C1OC(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	4183.7	Semi standard non polar	33892256
Melatonin glucuronide,3TBDMS,isomer #5	COC1=CC=C2C(=C1)C(CCN(C(C)=O)[Si](C)(C)C(C)(C)C)=CN2C1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4097.3	Semi standard non polar	33892256
Melatonin glucuronide,3TBDMS,isomer #6	COC1=CC=C2C(=C1)C(CCN(C(C)=O)[Si](C)(C)C(C)(C)C)=CN2C1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4084.2	Semi standard non polar	33892256
Melatonin glucuronide,3TBDMS,isomer #7	COC1=CC=C2C(=C1)C(CCNC(C)=O)=CN2C1OC(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	4129.5	Semi standard non polar	33892256
Melatonin glucuronide,3TBDMS,isomer #8	COC1=CC=C2C(=C1)C(CCN(C(C)=O)[Si](C)(C)C(C)(C)C)=CN2C1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4062.6	Semi standard non polar	33892256
Melatonin glucuronide,3TBDMS,isomer #9	COC1=CC=C2C(=C1)C(CCN(C(C)=O)[Si](C)(C)C(C)(C)C)=CN2C1OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4096.0	Semi standard non polar	33892256
Melatonin glucuronide,4TBDMS,isomer #1	COC1=CC=C2C(=C1)C(CCNC(C)=O)=CN2C1OC(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	4202.9	Semi standard non polar	33892256
Melatonin glucuronide,4TBDMS,isomer #2	COC1=CC=C2C(=C1)C(CCN(C(C)=O)[Si](C)(C)C(C)(C)C)=CN2C1OC(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	4157.7	Semi standard non polar	33892256
Melatonin glucuronide,4TBDMS,isomer #3	COC1=CC=C2C(=C1)C(CCN(C(C)=O)[Si](C)(C)C(C)(C)C)=CN2C1OC(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	4155.4	Semi standard non polar	33892256
Melatonin glucuronide,4TBDMS,isomer #4	COC1=CC=C2C(=C1)C(CCN(C(C)=O)[Si](C)(C)C(C)(C)C)=CN2C1OC(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	4205.6	Semi standard non polar	33892256
Melatonin glucuronide,4TBDMS,isomer #5	COC1=CC=C2C(=C1)C(CCN(C(C)=O)[Si](C)(C)C(C)(C)C)=CN2C1OC(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	4151.0	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 - Melatonin glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9036000000-4e017232f8ec049d029f	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Melatonin glucuronide GC-MS (4 TMS) - 70eV, Positive	splash10-000x-6081029000-41dea0eab45217cbdde9	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Melatonin 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 - Melatonin glucuronide 10V, Positive-QTOF	splash10-052g-0009300000-89a3f87e61f36c326877	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melatonin glucuronide 20V, Positive-QTOF	splash10-000j-2509000000-ca9b55226a31888b89de	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melatonin glucuronide 40V, Positive-QTOF	splash10-023d-3972000000-0ecfb54806cec1e7df90	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melatonin glucuronide 10V, Negative-QTOF	splash10-0a4i-1049600000-11631261b13b46a7b9f8	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melatonin glucuronide 20V, Negative-QTOF	splash10-0r7i-1093000000-49c772abd5b7afbb9384	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melatonin glucuronide 40V, Negative-QTOF	splash10-0a59-9231000000-1020dedfa642cbe3a4e5	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melatonin glucuronide 10V, Positive-QTOF	splash10-0pb9-0127900000-c51cc6d3630608adeb28	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melatonin glucuronide 20V, Positive-QTOF	splash10-00e9-0934100000-94edd8f9447bfbb4ba93	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melatonin glucuronide 40V, Positive-QTOF	splash10-00di-0920000000-8593252e6b352bb3a55b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melatonin glucuronide 10V, Negative-QTOF	splash10-0a4i-0116900000-6ea3533814bc892acd2d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melatonin glucuronide 20V, Negative-QTOF	splash10-0a4i-9101000000-345a53649b563398f69d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melatonin glucuronide 40V, Negative-QTOF	splash10-0abc-9656000000-ded23c718f1de42e76f2	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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
Predicted 1D NMR	¹H 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

131769970

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 Melatonin glucuronide (HMDB0060830)

MOL for HMDB0060830 (Melatonin glucuronide)

3D MOL for HMDB0060830 (Melatonin glucuronide)

3D SDF for HMDB0060830 (Melatonin glucuronide)

3D-SDF for HMDB0060830 (Melatonin glucuronide)

PDB for HMDB0060830 (Melatonin glucuronide)

3D PDB for HMDB0060830 (Melatonin glucuronide)

SMILES for HMDB0060830 (Melatonin glucuronide)

INCHI for HMDB0060830 (Melatonin glucuronide)

Structure for HMDB0060830 (Melatonin glucuronide)

3D Structure for HMDB0060830 (Melatonin glucuronide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra