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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-04 19:02:29 UTC

Update Date

2021-09-14 14:59:09 UTC

HMDB ID

HMDB0060833

Secondary Accession Numbers

HMDB60833

Metabolite Identification

Common Name

N-Acetylserotonin glucuronide

Description

N-Acetylserotonin 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. 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. N-Acetylserotonin glucuronide is an extremely weak basic (essentially neutral) compound (based on its pKa). N-Acetylserotonin glucuronide is a metabolite of melatonin. Melatonin Listen/ˌmɛləˈtoʊnɪn/, also known chemically as N-acetyl-5-methoxytryptamine, is a naturally occurring compound found in animals, plants, and microbes.

Structure

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


  Mrv0541 07041312022D          

 28 30  0  0  0  0            999 V2000
   -4.2080   -0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4935   -1.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4935   -2.0596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7791   -0.8221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0646   -1.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3501   -0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6357   -1.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5494   -2.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2575   -2.2266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6700   -1.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1180   -0.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3730   -0.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1799    0.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4349    0.8418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2418    1.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4968    1.7979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3037    1.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8558    1.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6628    1.5279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6008    0.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1529   -0.0414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7939    0.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5389   -0.3844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5587    2.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3657    2.9256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0067    3.3671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320   -0.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4770   -1.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 13 27  1  0  0  0  0
 27 28  2  0  0  0  0
 10 28  1  0  0  0  0
M  END

HMDB0060833
     RDKit          3D
N-Acetylserotonin glucuronide
 50 52  0  0  0  0  0  0  0  0999 V2000
    7.2209   -2.0826    1.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3877   -0.9994    1.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9221   -0.1372    0.3218 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0113   -0.9489    1.3437 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2120    0.1083    0.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1966    0.1439   -0.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3190    1.2985   -1.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6815    2.5428   -1.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5858    3.2825   -1.8066 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4960    2.5581   -1.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1380    2.8717   -1.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7495    1.8765   -1.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3551    0.6420   -0.7566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1962   -0.3468   -0.3717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5793   -0.2551   -0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0131   -0.5144    0.9664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2380    0.1324    1.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7364   -0.2603    2.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1013   -1.0530    3.2667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9473    0.2261    3.0126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1672   -0.3555    0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4080   -0.6864    0.6041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6138   -1.5940   -0.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5265   -1.9303   -1.5986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2430   -1.3492   -1.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3644   -1.0029   -2.5135 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0253    0.3704   -0.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9207    1.3233   -1.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1649   -1.6865    2.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6494   -2.6582    2.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4062   -2.8122    0.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6042   -1.6881    1.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550   -0.0480    1.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4891    1.1089    1.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1800    0.2142   -1.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7498   -0.8169   -1.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7177    2.8413   -1.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5589    4.2713   -2.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2239    3.8260   -1.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7941    2.1278   -1.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9987    0.7057   -0.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1488    1.2321    1.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7272   -0.4112    3.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2777    0.4429   -0.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0689   -0.5944   -0.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5867   -2.4429    0.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5228   -2.9046   -1.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6562   -2.2874   -1.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9016   -1.6785   -2.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3537   -0.6017   -0.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 17 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 13 27  1  0
 27 28  2  0
 28  7  1  0
 28 10  1  0
 25 15  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  8 37  1  0
  9 38  1  0
 11 39  1  0
 12 40  1  0
 15 41  1  0
 17 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 26 49  1  0
 27 50  1  0
M  END


  Mrv0541 07041312022D          

 28 30  0  0  0  0            999 V2000
   -4.2080   -0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4935   -1.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4935   -2.0596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7791   -0.8221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0646   -1.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3501   -0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6357   -1.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5494   -2.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2575   -2.2266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6700   -1.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1180   -0.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3730   -0.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1799    0.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4349    0.8418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2418    1.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4968    1.7979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3037    1.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8558    1.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6628    1.5279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6008    0.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1529   -0.0414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7939    0.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5389   -0.3844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5587    2.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3657    2.9256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0067    3.3671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320   -0.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4770   -1.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 13 27  1  0  0  0  0
 27 28  2  0  0  0  0
 10 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060833

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)NCCC1=CNC2=C1C=C(OC1OC(C(O)C(O)C1O)C(O)=O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C18H22N2O8/c1-8(21)19-5-4-9-7-20-12-3-2-10(6-11(9)12)27-18-15(24)13(22)14(23)16(28-18)17(25)26/h2-3,6-7,13-16,18,20,22-24H,4-5H2,1H3,(H,19,21)(H,25,26)

> <INCHI_KEY>
DRKQFNYKSNWOTC-UHFFFAOYSA-N

> <FORMULA>
C18H22N2O8

> <MOLECULAR_WEIGHT>
394.3759

> <EXACT_MASS>
394.13761569

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
38.84630946887975

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.15

> <JCHEM_LOGP>
-0.9460748240000005

> <ALOGPS_LOGS>
-1.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.216513595211788

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.318565272370055

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9410283528346851

> <JCHEM_POLAR_SURFACE_AREA>
161.34

> <JCHEM_REFRACTIVITY>
93.80940000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.89e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060833
     RDKit          3D
N-Acetylserotonin glucuronide
 50 52  0  0  0  0  0  0  0  0999 V2000
    7.2209   -2.0826    1.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3877   -0.9994    1.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9221   -0.1372    0.3218 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0113   -0.9489    1.3437 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2120    0.1083    0.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1966    0.1439   -0.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3190    1.2985   -1.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6815    2.5428   -1.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5858    3.2825   -1.8066 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4960    2.5581   -1.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1380    2.8717   -1.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7495    1.8765   -1.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3551    0.6420   -0.7566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1962   -0.3468   -0.3717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5793   -0.2551   -0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0131   -0.5144    0.9664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2380    0.1324    1.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7364   -0.2603    2.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1013   -1.0530    3.2667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9473    0.2261    3.0126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1672   -0.3555    0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4080   -0.6864    0.6041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6138   -1.5940   -0.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5265   -1.9303   -1.5986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2430   -1.3492   -1.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3644   -1.0029   -2.5135 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0253    0.3704   -0.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9207    1.3233   -1.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1649   -1.6865    2.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6494   -2.6582    2.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4062   -2.8122    0.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6042   -1.6881    1.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550   -0.0480    1.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4891    1.1089    1.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1800    0.2142   -1.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7498   -0.8169   -1.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7177    2.8413   -1.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5589    4.2713   -2.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2239    3.8260   -1.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7941    2.1278   -1.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9987    0.7057   -0.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1488    1.2321    1.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7272   -0.4112    3.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2777    0.4429   -0.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0689   -0.5944   -0.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5867   -2.4429    0.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5228   -2.9046   -1.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6562   -2.2874   -1.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9016   -1.6785   -2.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3537   -0.6017   -0.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 17 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 13 27  1  0
 27 28  2  0
 28  7  1  0
 28 10  1  0
 25 15  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  8 37  1  0
  9 38  1  0
 11 39  1  0
 12 40  1  0
 15 41  1  0
 17 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 26 49  1  0
 27 50  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      -7.855  -1.535   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.521  -2.305   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -6.521  -3.845   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      -5.188  -1.535   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -3.854  -2.305   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.520  -1.535   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.187  -2.305   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.026  -3.836   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       0.481  -4.156   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       1.251  -2.823   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.220  -1.678   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.696  -0.214   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.202   0.107   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.678   1.571   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.185   1.891   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.661   3.356   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.167   3.676   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.197   2.532   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.704   2.852   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.721   1.067   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       7.752  -0.077   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.215   0.747   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.739  -0.718   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.643   5.141   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.149   5.461   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       5.613   6.285   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.233  -1.038   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.757  -2.502   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   28                                                  
CONECT   11   10    7   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   27                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   22                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   24                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   15   23                                                  
CONECT   23   22                                                            
CONECT   24   17   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   13   28                                                       
CONECT   28   27   10                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0060833
HETATM    1  C1  UNL     1       7.221  -2.083   1.609  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.388  -0.999   1.051  1.00  0.00           C  
HETATM    3  O1  UNL     1       6.922  -0.137   0.322  1.00  0.00           O  
HETATM    4  N1  UNL     1       5.011  -0.949   1.344  1.00  0.00           N  
HETATM    5  C3  UNL     1       4.212   0.108   0.795  1.00  0.00           C  
HETATM    6  C4  UNL     1       4.197   0.144  -0.716  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.319   1.298  -1.109  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.682   2.543  -1.572  1.00  0.00           C  
HETATM    9  N2  UNL     1       2.586   3.283  -1.807  1.00  0.00           N  
HETATM   10  C7  UNL     1       1.496   2.558  -1.509  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.138   2.872  -1.581  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.750   1.876  -1.193  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.355   0.642  -0.757  1.00  0.00           C  
HETATM   14  O2  UNL     1      -1.196  -0.347  -0.372  1.00  0.00           O  
HETATM   15  C11 UNL     1      -2.579  -0.255  -0.365  1.00  0.00           C  
HETATM   16  O3  UNL     1      -3.013  -0.514   0.966  1.00  0.00           O  
HETATM   17  C12 UNL     1      -4.238   0.132   1.181  1.00  0.00           C  
HETATM   18  C13 UNL     1      -4.736  -0.260   2.511  1.00  0.00           C  
HETATM   19  O4  UNL     1      -4.101  -1.053   3.267  1.00  0.00           O  
HETATM   20  O5  UNL     1      -5.947   0.226   3.013  1.00  0.00           O  
HETATM   21  C14 UNL     1      -5.167  -0.355   0.088  1.00  0.00           C  
HETATM   22  O6  UNL     1      -6.408  -0.686   0.604  1.00  0.00           O  
HETATM   23  C15 UNL     1      -4.614  -1.594  -0.594  1.00  0.00           C  
HETATM   24  O7  UNL     1      -5.527  -1.930  -1.599  1.00  0.00           O  
HETATM   25  C16 UNL     1      -3.243  -1.349  -1.186  1.00  0.00           C  
HETATM   26  O8  UNL     1      -3.364  -1.003  -2.514  1.00  0.00           O  
HETATM   27  C17 UNL     1       1.025   0.370  -0.700  1.00  0.00           C  
HETATM   28  C18 UNL     1       1.921   1.323  -1.074  1.00  0.00           C  
HETATM   29  H1  UNL     1       8.165  -1.687   2.037  1.00  0.00           H  
HETATM   30  H2  UNL     1       6.649  -2.658   2.396  1.00  0.00           H  
HETATM   31  H3  UNL     1       7.406  -2.812   0.792  1.00  0.00           H  
HETATM   32  H4  UNL     1       4.604  -1.688   1.957  1.00  0.00           H  
HETATM   33  H5  UNL     1       3.155  -0.048   1.120  1.00  0.00           H  
HETATM   34  H6  UNL     1       4.489   1.109   1.188  1.00  0.00           H  
HETATM   35  H7  UNL     1       5.180   0.214  -1.183  1.00  0.00           H  
HETATM   36  H8  UNL     1       3.750  -0.817  -1.048  1.00  0.00           H  
HETATM   37  H9  UNL     1       4.718   2.841  -1.713  1.00  0.00           H  
HETATM   38  H10 UNL     1       2.559   4.271  -2.165  1.00  0.00           H  
HETATM   39  H11 UNL     1      -0.224   3.826  -1.917  1.00  0.00           H  
HETATM   40  H12 UNL     1      -1.794   2.128  -1.251  1.00  0.00           H  
HETATM   41  H13 UNL     1      -2.999   0.706  -0.710  1.00  0.00           H  
HETATM   42  H14 UNL     1      -4.149   1.232   1.130  1.00  0.00           H  
HETATM   43  H15 UNL     1      -6.727  -0.411   3.002  1.00  0.00           H  
HETATM   44  H16 UNL     1      -5.278   0.443  -0.656  1.00  0.00           H  
HETATM   45  H17 UNL     1      -7.069  -0.594  -0.139  1.00  0.00           H  
HETATM   46  H18 UNL     1      -4.587  -2.443   0.130  1.00  0.00           H  
HETATM   47  H19 UNL     1      -5.523  -2.905  -1.688  1.00  0.00           H  
HETATM   48  H20 UNL     1      -2.656  -2.287  -1.075  1.00  0.00           H  
HETATM   49  H21 UNL     1      -3.902  -1.678  -2.976  1.00  0.00           H  
HETATM   50  H22 UNL     1       1.354  -0.602  -0.358  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3    3    4
CONECT    4    5   32
CONECT    5    6   33   34
CONECT    6    7   35   36
CONECT    7    8    8   28
CONECT    8    9   37
CONECT    9   10   38
CONECT   10   11   11   28
CONECT   11   12   39
CONECT   12   13   13   40
CONECT   13   14   27
CONECT   14   15
CONECT   15   16   25   41
CONECT   16   17
CONECT   17   18   21   42
CONECT   18   19   19   20
CONECT   20   43
CONECT   21   22   23   44
CONECT   22   45
CONECT   23   24   25   46
CONECT   24   47
CONECT   25   26   48
CONECT   26   49
CONECT   27   28   28   50
END

HMDB0060833
     RDKit          3D
N-Acetylserotonin glucuronide
 50 52  0  0  0  0  0  0  0  0999 V2000
    7.2209   -2.0826    1.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3877   -0.9994    1.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9221   -0.1372    0.3218 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0113   -0.9489    1.3437 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2120    0.1083    0.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1966    0.1439   -0.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3190    1.2985   -1.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6815    2.5428   -1.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5858    3.2825   -1.8066 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4960    2.5581   -1.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1380    2.8717   -1.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7495    1.8765   -1.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3551    0.6420   -0.7566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1962   -0.3468   -0.3717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5793   -0.2551   -0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0131   -0.5144    0.9664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2380    0.1324    1.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7364   -0.2603    2.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1013   -1.0530    3.2667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9473    0.2261    3.0126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1672   -0.3555    0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4080   -0.6864    0.6041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6138   -1.5940   -0.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5265   -1.9303   -1.5986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2430   -1.3492   -1.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3644   -1.0029   -2.5135 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0253    0.3704   -0.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9207    1.3233   -1.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1649   -1.6865    2.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6494   -2.6582    2.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4062   -2.8122    0.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6042   -1.6881    1.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550   -0.0480    1.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4891    1.1089    1.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1800    0.2142   -1.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7498   -0.8169   -1.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7177    2.8413   -1.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5589    4.2713   -2.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2239    3.8260   -1.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7941    2.1278   -1.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9987    0.7057   -0.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1488    1.2321    1.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7272   -0.4112    3.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2777    0.4429   -0.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0689   -0.5944   -0.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5867   -2.4429    0.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5228   -2.9046   -1.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6562   -2.2874   -1.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9016   -1.6785   -2.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3537   -0.6017   -0.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 17 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 13 27  1  0
 27 28  2  0
 28  7  1  0
 28 10  1  0
 25 15  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  8 37  1  0
  9 38  1  0
 11 39  1  0
 12 40  1  0
 15 41  1  0
 17 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 26 49  1  0
 27 50  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₈H₂₂N₂O₈

Average Molecular Weight

394.3759

Monoisotopic Molecular Weight

394.13761569

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC(=O)NCCC1=CNC2=C1C=C(OC1OC(C(O)C(O)C1O)C(O)=O)C=C2

InChI Identifier

InChI=1S/C18H22N2O8/c1-8(21)19-5-4-9-7-20-12-3-2-10(6-11(9)12)27-18-15(24)13(22)14(23)16(28-18)17(25)26/h2-3,6-7,13-16,18,20,22-24H,4-5H2,1H3,(H,19,21)(H,25,26)

InChI Key

DRKQFNYKSNWOTC-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
N-acetyl-2-arylethylamine
O-glycosyl compound
3-alkylindole
Indole
Indole or derivatives
Beta-hydroxy acid
Hydroxy acid
Monosaccharide
Oxane
Pyran
Substituted pyrrole
Benzenoid
Pyrrole
Acetamide
Heteroaromatic compound
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Carboxylic acid
Acetal
Azacycle
Monocarboxylic acid or derivatives
Oxacycle
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Carbonyl group
Alcohol
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

a small molecule (CPD-12016 )

Ontology

Not Available

Kidney (HMDB: HMDB0060833)
Liver (HMDB: HMDB0060833)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060833)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060833)

Cellular substructure

Cytoplasm (HMDB: HMDB0060833)

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	4.89 g/L	ALOGPS
logP	-0.15	ALOGPS
logP	-0.95	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	3.32	ChemAxon
pKa (Strongest Basic)	-0.94	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	161.34 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	93.81 m³·mol⁻¹	ChemAxon
Polarizability	38.85 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]+	192.257	31661259
DarkChem	[M-H]-	186.337	31661259
DeepCCS	[M+H]+	183.823	30932474
DeepCCS	[M-H]-	181.465	30932474
DeepCCS	[M-2H]-	215.366	30932474
DeepCCS	[M+Na]+	191.081	30932474
AllCCS	[M+H]+	191.4	32859911
AllCCS	[M+H-H2O]+	188.9	32859911
AllCCS	[M+NH4]+	193.7	32859911
AllCCS	[M+Na]+	194.3	32859911
AllCCS	[M-H]-	188.1	32859911
AllCCS	[M+Na-2H]-	188.4	32859911
AllCCS	[M+HCOO]-	188.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Acetylserotonin glucuronide	CC(=O)NCCC1=CNC2=C1C=C(OC1OC(C(O)C(O)C1O)C(O)=O)C=C2	4738.3	Standard polar	33892256
N-Acetylserotonin glucuronide	CC(=O)NCCC1=CNC2=C1C=C(OC1OC(C(O)C(O)C1O)C(O)=O)C=C2	3468.3	Standard non polar	33892256
N-Acetylserotonin glucuronide	CC(=O)NCCC1=CNC2=C1C=C(OC1OC(C(O)C(O)C1O)C(O)=O)C=C2	3983.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-Acetylserotonin glucuronide,1TMS,isomer #1	CC(=O)NCCC1=C[NH]C2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3O)C=C12	3692.4	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,1TMS,isomer #2	CC(=O)NCCC1=C[NH]C2=CC=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3O)C=C12	3711.6	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,1TMS,isomer #3	CC(=O)NCCC1=C[NH]C2=CC=C(OC3OC(C(=O)O)C(O)C(O)C3O[Si](C)(C)C)C=C12	3718.6	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,1TMS,isomer #4	CC(=O)NCCC1=C[NH]C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O)C3O)C=C12	3688.1	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,1TMS,isomer #5	CC(=O)N(CCC1=C[NH]C2=CC=C(OC3OC(C(=O)O)C(O)C(O)C3O)C=C12)[Si](C)(C)C	3717.7	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,1TMS,isomer #6	CC(=O)NCCC1=CN([Si](C)(C)C)C2=CC=C(OC3OC(C(=O)O)C(O)C(O)C3O)C=C12	3835.2	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,2TMS,isomer #1	CC(=O)NCCC1=C[NH]C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C=C12	3603.0	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,2TMS,isomer #10	CC(=O)NCCC1=C[NH]C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C=C12	3604.1	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,2TMS,isomer #11	CC(=O)N(CCC1=C[NH]C2=CC=C(OC3OC(C(=O)O)C(O)C(O)C3O[Si](C)(C)C)C=C12)[Si](C)(C)C	3608.4	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,2TMS,isomer #12	CC(=O)NCCC1=CN([Si](C)(C)C)C2=CC=C(OC3OC(C(=O)O)C(O)C(O)C3O[Si](C)(C)C)C=C12	3720.9	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,2TMS,isomer #13	CC(=O)N(CCC1=C[NH]C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O)C3O)C=C12)[Si](C)(C)C	3575.2	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,2TMS,isomer #14	CC(=O)NCCC1=CN([Si](C)(C)C)C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O)C3O)C=C12	3686.9	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,2TMS,isomer #15	CC(=O)N(CCC1=CN([Si](C)(C)C)C2=CC=C(OC3OC(C(=O)O)C(O)C(O)C3O)C=C12)[Si](C)(C)C	3732.6	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,2TMS,isomer #2	CC(=O)NCCC1=C[NH]C2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C12	3648.2	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,2TMS,isomer #3	CC(=O)NCCC1=C[NH]C2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C12	3645.2	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,2TMS,isomer #4	CC(=O)N(CCC1=C[NH]C2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3O)C=C12)[Si](C)(C)C	3604.7	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,2TMS,isomer #5	CC(=O)NCCC1=CN([Si](C)(C)C)C2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3O)C=C12	3700.4	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,2TMS,isomer #6	CC(=O)NCCC1=C[NH]C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C=C12	3602.0	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,2TMS,isomer #7	CC(=O)NCCC1=C[NH]C2=CC=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C12	3652.0	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,2TMS,isomer #8	CC(=O)N(CCC1=C[NH]C2=CC=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3O)C=C12)[Si](C)(C)C	3603.5	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,2TMS,isomer #9	CC(=O)NCCC1=CN([Si](C)(C)C)C2=CC=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3O)C=C12	3720.8	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,3TMS,isomer #1	CC(=O)NCCC1=C[NH]C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C12	3580.6	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,3TMS,isomer #10	CC(=O)N(CCC1=CN([Si](C)(C)C)C2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3O)C=C12)[Si](C)(C)C	3640.3	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,3TMS,isomer #11	CC(=O)NCCC1=C[NH]C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C12	3571.6	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,3TMS,isomer #12	CC(=O)N(CCC1=C[NH]C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C=C12)[Si](C)(C)C	3524.9	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,3TMS,isomer #13	CC(=O)NCCC1=CN([Si](C)(C)C)C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C=C12	3604.0	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,3TMS,isomer #14	CC(=O)N(CCC1=C[NH]C2=CC=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C12)[Si](C)(C)C	3564.4	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,3TMS,isomer #15	CC(=O)NCCC1=CN([Si](C)(C)C)C2=CC=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C12	3672.4	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,3TMS,isomer #16	CC(=O)N(CCC1=CN([Si](C)(C)C)C2=CC=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3O)C=C12)[Si](C)(C)C	3631.7	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,3TMS,isomer #17	CC(=O)N(CCC1=C[NH]C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C=C12)[Si](C)(C)C	3528.4	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,3TMS,isomer #18	CC(=O)NCCC1=CN([Si](C)(C)C)C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C=C12	3616.0	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,3TMS,isomer #19	CC(=O)N(CCC1=CN([Si](C)(C)C)C2=CC=C(OC3OC(C(=O)O)C(O)C(O)C3O[Si](C)(C)C)C=C12)[Si](C)(C)C	3641.6	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,3TMS,isomer #2	CC(=O)NCCC1=C[NH]C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C12	3584.4	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,3TMS,isomer #20	CC(=O)N(CCC1=CN([Si](C)(C)C)C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O)C3O)C=C12)[Si](C)(C)C	3598.5	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,3TMS,isomer #3	CC(=O)N(CCC1=C[NH]C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C=C12)[Si](C)(C)C	3535.7	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,3TMS,isomer #4	CC(=O)NCCC1=CN([Si](C)(C)C)C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C=C12	3618.8	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,3TMS,isomer #5	CC(=O)NCCC1=C[NH]C2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C12	3635.5	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,3TMS,isomer #6	CC(=O)N(CCC1=C[NH]C2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C12)[Si](C)(C)C	3567.9	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,3TMS,isomer #7	CC(=O)NCCC1=CN([Si](C)(C)C)C2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C12	3664.4	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,3TMS,isomer #8	CC(=O)N(CCC1=C[NH]C2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C12)[Si](C)(C)C	3564.1	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,3TMS,isomer #9	CC(=O)NCCC1=CN([Si](C)(C)C)C2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C12	3662.9	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,4TMS,isomer #1	CC(=O)NCCC1=C[NH]C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C12	3577.0	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,4TMS,isomer #10	CC(=O)N(CCC1=CN([Si](C)(C)C)C2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C12)[Si](C)(C)C	3607.9	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,4TMS,isomer #11	CC(=O)N(CCC1=C[NH]C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C12)[Si](C)(C)C	3516.6	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,4TMS,isomer #12	CC(=O)NCCC1=CN([Si](C)(C)C)C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C12	3569.8	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,4TMS,isomer #13	CC(=O)N(CCC1=CN([Si](C)(C)C)C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C=C12)[Si](C)(C)C	3542.0	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,4TMS,isomer #14	CC(=O)N(CCC1=CN([Si](C)(C)C)C2=CC=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C12)[Si](C)(C)C	3602.5	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,4TMS,isomer #15	CC(=O)N(CCC1=CN([Si](C)(C)C)C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C=C12)[Si](C)(C)C	3564.1	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,4TMS,isomer #2	CC(=O)N(CCC1=C[NH]C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C12)[Si](C)(C)C	3526.0	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,4TMS,isomer #3	CC(=O)NCCC1=CN([Si](C)(C)C)C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C12	3588.0	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,4TMS,isomer #4	CC(=O)N(CCC1=C[NH]C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C12)[Si](C)(C)C	3534.1	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,4TMS,isomer #5	CC(=O)NCCC1=CN([Si](C)(C)C)C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C12	3606.2	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,4TMS,isomer #6	CC(=O)N(CCC1=CN([Si](C)(C)C)C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C=C12)[Si](C)(C)C	3560.0	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,4TMS,isomer #7	CC(=O)N(CCC1=C[NH]C2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C12)[Si](C)(C)C	3566.4	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,4TMS,isomer #8	CC(=O)NCCC1=CN([Si](C)(C)C)C2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C12	3645.9	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,4TMS,isomer #9	CC(=O)N(CCC1=CN([Si](C)(C)C)C2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C12)[Si](C)(C)C	3603.7	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,5TMS,isomer #1	CC(=O)N(CCC1=C[NH]C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C12)[Si](C)(C)C	3546.3	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,5TMS,isomer #1	CC(=O)N(CCC1=C[NH]C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C12)[Si](C)(C)C	3427.4	Standard non polar	33892256
N-Acetylserotonin glucuronide,5TMS,isomer #1	CC(=O)N(CCC1=C[NH]C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C12)[Si](C)(C)C	3800.0	Standard polar	33892256
N-Acetylserotonin glucuronide,5TMS,isomer #2	CC(=O)NCCC1=CN([Si](C)(C)C)C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C12	3598.7	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,5TMS,isomer #2	CC(=O)NCCC1=CN([Si](C)(C)C)C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C12	3321.5	Standard non polar	33892256
N-Acetylserotonin glucuronide,5TMS,isomer #2	CC(=O)NCCC1=CN([Si](C)(C)C)C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C12	3829.2	Standard polar	33892256
N-Acetylserotonin glucuronide,5TMS,isomer #3	CC(=O)N(CCC1=CN([Si](C)(C)C)C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C12)[Si](C)(C)C	3549.4	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,5TMS,isomer #3	CC(=O)N(CCC1=CN([Si](C)(C)C)C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C12)[Si](C)(C)C	3444.5	Standard non polar	33892256
N-Acetylserotonin glucuronide,5TMS,isomer #3	CC(=O)N(CCC1=CN([Si](C)(C)C)C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C12)[Si](C)(C)C	4011.8	Standard polar	33892256
N-Acetylserotonin glucuronide,5TMS,isomer #4	CC(=O)N(CCC1=CN([Si](C)(C)C)C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C12)[Si](C)(C)C	3565.9	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,5TMS,isomer #4	CC(=O)N(CCC1=CN([Si](C)(C)C)C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C12)[Si](C)(C)C	3489.1	Standard non polar	33892256
N-Acetylserotonin glucuronide,5TMS,isomer #4	CC(=O)N(CCC1=CN([Si](C)(C)C)C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C12)[Si](C)(C)C	4058.2	Standard polar	33892256
N-Acetylserotonin glucuronide,5TMS,isomer #5	CC(=O)N(CCC1=CN([Si](C)(C)C)C2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C12)[Si](C)(C)C	3604.9	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,5TMS,isomer #5	CC(=O)N(CCC1=CN([Si](C)(C)C)C2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C12)[Si](C)(C)C	3408.2	Standard non polar	33892256
N-Acetylserotonin glucuronide,5TMS,isomer #5	CC(=O)N(CCC1=CN([Si](C)(C)C)C2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C12)[Si](C)(C)C	3978.3	Standard polar	33892256
N-Acetylserotonin glucuronide,5TMS,isomer #6	CC(=O)N(CCC1=CN([Si](C)(C)C)C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C12)[Si](C)(C)C	3541.1	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,5TMS,isomer #6	CC(=O)N(CCC1=CN([Si](C)(C)C)C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C12)[Si](C)(C)C	3435.4	Standard non polar	33892256
N-Acetylserotonin glucuronide,5TMS,isomer #6	CC(=O)N(CCC1=CN([Si](C)(C)C)C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C12)[Si](C)(C)C	4020.6	Standard polar	33892256
N-Acetylserotonin glucuronide,6TMS,isomer #1	CC(=O)N(CCC1=CN([Si](C)(C)C)C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C12)[Si](C)(C)C	3571.6	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,6TMS,isomer #1	CC(=O)N(CCC1=CN([Si](C)(C)C)C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C12)[Si](C)(C)C	3411.0	Standard non polar	33892256
N-Acetylserotonin glucuronide,6TMS,isomer #1	CC(=O)N(CCC1=CN([Si](C)(C)C)C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C12)[Si](C)(C)C	3726.0	Standard polar	33892256
N-Acetylserotonin glucuronide,1TBDMS,isomer #1	CC(=O)NCCC1=C[NH]C2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C=C12	4002.6	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,1TBDMS,isomer #2	CC(=O)NCCC1=C[NH]C2=CC=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C=C12	4020.1	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,1TBDMS,isomer #3	CC(=O)NCCC1=C[NH]C2=CC=C(OC3OC(C(=O)O)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C=C12	4025.4	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,1TBDMS,isomer #4	CC(=O)NCCC1=C[NH]C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C=C12	4009.6	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,1TBDMS,isomer #5	CC(=O)N(CCC1=C[NH]C2=CC=C(OC3OC(C(=O)O)C(O)C(O)C3O)C=C12)[Si](C)(C)C(C)(C)C	3996.7	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,1TBDMS,isomer #6	CC(=O)NCCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(OC3OC(C(=O)O)C(O)C(O)C3O)C=C12	4102.2	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,2TBDMS,isomer #1	CC(=O)NCCC1=C[NH]C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C=C12	4167.8	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,2TBDMS,isomer #10	CC(=O)NCCC1=C[NH]C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C=C12	4176.9	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,2TBDMS,isomer #11	CC(=O)N(CCC1=C[NH]C2=CC=C(OC3OC(C(=O)O)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C=C12)[Si](C)(C)C(C)(C)C	4128.1	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,2TBDMS,isomer #12	CC(=O)NCCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(OC3OC(C(=O)O)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C=C12	4250.1	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,2TBDMS,isomer #13	CC(=O)N(CCC1=C[NH]C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C=C12)[Si](C)(C)C(C)(C)C	4092.2	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,2TBDMS,isomer #14	CC(=O)NCCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C=C12	4206.5	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,2TBDMS,isomer #15	CC(=O)N(CCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(OC3OC(C(=O)O)C(O)C(O)C3O)C=C12)[Si](C)(C)C(C)(C)C	4190.4	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,2TBDMS,isomer #2	CC(=O)NCCC1=C[NH]C2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C=C12	4196.9	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,2TBDMS,isomer #3	CC(=O)NCCC1=C[NH]C2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C=C12	4198.5	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,2TBDMS,isomer #4	CC(=O)N(CCC1=C[NH]C2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C=C12)[Si](C)(C)C(C)(C)C	4115.8	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,2TBDMS,isomer #5	CC(=O)NCCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C=C12	4229.6	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,2TBDMS,isomer #6	CC(=O)NCCC1=C[NH]C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C=C12	4163.0	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,2TBDMS,isomer #7	CC(=O)NCCC1=C[NH]C2=CC=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=C12	4208.5	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,2TBDMS,isomer #8	CC(=O)N(CCC1=C[NH]C2=CC=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C=C12)[Si](C)(C)C(C)(C)C	4123.4	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,2TBDMS,isomer #9	CC(=O)NCCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C=C12	4243.5	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,3TBDMS,isomer #1	CC(=O)NCCC1=C[NH]C2=CC=C(OC3OC(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)C3O)C=C12	4354.7	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,3TBDMS,isomer #10	CC(=O)N(CCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C=C12)[Si](C)(C)C(C)(C)C	4277.1	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,3TBDMS,isomer #11	CC(=O)NCCC1=C[NH]C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=C12	4358.9	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,3TBDMS,isomer #12	CC(=O)N(CCC1=C[NH]C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C=C12)[Si](C)(C)C(C)(C)C	4221.5	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,3TBDMS,isomer #13	CC(=O)NCCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C=C12	4326.3	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,3TBDMS,isomer #14	CC(=O)N(CCC1=C[NH]C2=CC=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=C12)[Si](C)(C)C(C)(C)C	4286.6	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,3TBDMS,isomer #15	CC(=O)NCCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=C12	4396.2	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,3TBDMS,isomer #16	CC(=O)N(CCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C=C12)[Si](C)(C)C(C)(C)C	4287.4	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,3TBDMS,isomer #17	CC(=O)N(CCC1=C[NH]C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C=C12)[Si](C)(C)C(C)(C)C	4241.8	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,3TBDMS,isomer #18	CC(=O)NCCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C=C12	4335.9	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,3TBDMS,isomer #19	CC(=O)N(CCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(OC3OC(C(=O)O)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C=C12)[Si](C)(C)C(C)(C)C	4289.2	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,3TBDMS,isomer #2	CC(=O)NCCC1=C[NH]C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C=C12	4380.2	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,3TBDMS,isomer #20	CC(=O)N(CCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C=C12)[Si](C)(C)C(C)(C)C	4245.5	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,3TBDMS,isomer #3	CC(=O)N(CCC1=C[NH]C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C=C12)[Si](C)(C)C(C)(C)C	4235.1	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,3TBDMS,isomer #4	CC(=O)NCCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C=C12	4329.6	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,3TBDMS,isomer #5	CC(=O)NCCC1=C[NH]C2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=C12	4391.9	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,3TBDMS,isomer #6	CC(=O)N(CCC1=C[NH]C2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C=C12)[Si](C)(C)C(C)(C)C	4267.3	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,3TBDMS,isomer #7	CC(=O)NCCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C=C12	4371.5	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,3TBDMS,isomer #8	CC(=O)N(CCC1=C[NH]C2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C=C12)[Si](C)(C)C(C)(C)C	4277.4	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,3TBDMS,isomer #9	CC(=O)NCCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C=C12	4375.7	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,4TBDMS,isomer #1	CC(=O)NCCC1=C[NH]C2=CC=C(OC3OC(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)C3O[Si](C)(C)C(C)(C)C)C=C12	4520.6	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,4TBDMS,isomer #10	CC(=O)N(CCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C=C12)[Si](C)(C)C(C)(C)C	4419.0	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,4TBDMS,isomer #11	CC(=O)N(CCC1=C[NH]C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=C12)[Si](C)(C)C(C)(C)C	4377.6	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,4TBDMS,isomer #12	CC(=O)NCCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=C12	4442.2	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,4TBDMS,isomer #13	CC(=O)N(CCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C=C12)[Si](C)(C)C(C)(C)C	4363.1	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,4TBDMS,isomer #14	CC(=O)N(CCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=C12)[Si](C)(C)C(C)(C)C	4428.2	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,4TBDMS,isomer #15	CC(=O)N(CCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C=C12)[Si](C)(C)C(C)(C)C	4384.9	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,4TBDMS,isomer #2	CC(=O)N(CCC1=C[NH]C2=CC=C(OC3OC(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)C3O)C=C12)[Si](C)(C)C(C)(C)C	4364.1	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,4TBDMS,isomer #3	CC(=O)NCCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(OC3OC(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)C3O)C=C12	4443.4	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,4TBDMS,isomer #4	CC(=O)N(CCC1=C[NH]C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C=C12)[Si](C)(C)C(C)(C)C	4399.3	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,4TBDMS,isomer #5	CC(=O)NCCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C=C12	4476.5	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,4TBDMS,isomer #6	CC(=O)N(CCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C=C12)[Si](C)(C)C(C)(C)C	4370.3	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,4TBDMS,isomer #7	CC(=O)N(CCC1=C[NH]C2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=C12)[Si](C)(C)C(C)(C)C	4430.4	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,4TBDMS,isomer #8	CC(=O)NCCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=C12	4493.9	Semi standard non polar	33892256
N-Acetylserotonin glucuronide,4TBDMS,isomer #9	CC(=O)N(CCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C=C12)[Si](C)(C)C(C)(C)C	4408.0	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 - N-Acetylserotonin glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-056r-9065000000-6bfe6a15b0c7367847bc	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylserotonin glucuronide GC-MS (4 TMS) - 70eV, Positive	splash10-014i-5011039000-656e098bf37022f506a5	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylserotonin 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 - N-Acetylserotonin glucuronide 10V, Positive-QTOF	splash10-0fvs-0259000000-0b61cb9d1692a3d3f8bb	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylserotonin glucuronide 20V, Positive-QTOF	splash10-004i-0932000000-2784adaaece702197800	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylserotonin glucuronide 40V, Positive-QTOF	splash10-01tc-2910000000-8d611bf7824e228a9b7c	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylserotonin glucuronide 10V, Negative-QTOF	splash10-00kg-1249000000-289b93c478ed0e26ce4f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylserotonin glucuronide 20V, Negative-QTOF	splash10-014i-6898000000-4c7fbd985c4a65dba672	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylserotonin glucuronide 40V, Negative-QTOF	splash10-0aor-9240000000-7d721a9abf186e9d7a09	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylserotonin glucuronide 10V, Positive-QTOF	splash10-0002-0019000000-4debe187ec24a6370461	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylserotonin glucuronide 20V, Positive-QTOF	splash10-000i-0219000000-6256d5f9beaf4108c2dd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylserotonin glucuronide 40V, Positive-QTOF	splash10-06tf-1920000000-668d859ea104d79fe23d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylserotonin glucuronide 10V, Negative-QTOF	splash10-0006-2109000000-bd52bd57686e3941a9ed	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylserotonin glucuronide 20V, Negative-QTOF	splash10-052f-6419000000-0b7be079380088cf2b8a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylserotonin glucuronide 40V, Negative-QTOF	splash10-0a4l-9652000000-82e2062fe354e31d48e2	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

45479483

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for N-Acetylserotonin glucuronide (HMDB0060833)

MOL for HMDB0060833 (N-Acetylserotonin glucuronide)

3D MOL for HMDB0060833 (N-Acetylserotonin glucuronide)

3D SDF for HMDB0060833 (N-Acetylserotonin glucuronide)

3D-SDF for HMDB0060833 (N-Acetylserotonin glucuronide)

PDB for HMDB0060833 (N-Acetylserotonin glucuronide)

3D PDB for HMDB0060833 (N-Acetylserotonin glucuronide)

SMILES for HMDB0060833 (N-Acetylserotonin glucuronide)

INCHI for HMDB0060833 (N-Acetylserotonin glucuronide)

Structure for HMDB0060833 (N-Acetylserotonin glucuronide)

3D Structure for HMDB0060833 (N-Acetylserotonin glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra