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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-04 19:01:01 UTC

Update Date

2021-09-14 14:59:09 UTC

HMDB ID

HMDB0060812

Secondary Accession Numbers

HMDB60812

Metabolite Identification

Common Name

cyclic N-Acetylserotonin glucuronide

Description

cyclic 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. cyclic N-Acetylserotonin glucuronide is an extremely weak basic (essentially neutral) compound (based on its pKa). cyclic 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 07041312012D          

 28 31  0  0  0  0            999 V2000
    4.7545    1.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9359    1.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6153    2.3899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4379    0.9720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6774    0.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0005   -0.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3427    0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6131    0.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9554    1.4863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2785    1.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5179    0.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9539   -0.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1505   -0.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4136   -0.7917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2170   -0.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7810   -1.2064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5844   -1.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8239   -0.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6273   -0.0421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2598    0.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4993    1.1621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4564    0.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8924    0.7873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1484   -1.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9519   -1.4337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9090   -2.4106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0890    0.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4750    1.2020    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
  4  8  1  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

HMDB0060812
     RDKit          3D
cyclic N-Acetylserotonin glucuronide
 48 51  0  0  0  0  0  0  0  0999 V2000
    7.8583    0.2921    0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6169   -0.3191    0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6319   -1.0300    1.6115 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3976   -0.0960   -0.0744 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1725    0.6970   -1.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8219    1.3155   -0.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1290    0.2215   -0.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1038   -0.6032    0.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4961   -1.6096    0.9489 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1578   -1.4745    0.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0849   -2.1907    1.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2251   -1.7630    1.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4985   -0.6356    0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7319   -0.1340    0.0749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9896   -0.6416    0.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7076    0.2214    1.2466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2334    1.3066    0.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9258    2.1612    1.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5091    3.2454    1.2277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9844    1.8327    2.9150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2797    0.8045   -0.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0150    1.8291   -0.9396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4677    0.0679   -1.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2978   -0.4138   -2.4546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7739   -1.0713   -0.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6964   -2.0319   -0.4167 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6242    0.0589   -0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124   -0.3404    0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2268   -0.3710   -0.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7362    1.3311   -0.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6301    0.2540    0.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9605    1.4508   -1.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0570   -0.0159   -2.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9805    2.1373   -0.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2844    1.6078   -1.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9697   -2.3951    1.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195   -3.0756    1.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0583   -2.3325    1.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8352   -1.5610    1.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4980    1.8900    0.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4839    2.3062    3.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9491    0.0645    0.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9136    1.8240   -0.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7845    0.7998   -1.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1959   -0.5777   -2.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0337   -1.5531   -1.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4499   -2.4513    0.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4658    0.9686   -0.6847 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
  8  4  1  0
 28 10  1  0
 28  7  1  0
 25 15  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  9 36  1  0
 11 37  1  0
 12 38  1  0
 15 39  1  0
 17 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  0
M  END


  Mrv0541 07041312012D          

 28 31  0  0  0  0            999 V2000
    4.7545    1.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9359    1.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6153    2.3899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4379    0.9720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6774    0.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0005   -0.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3427    0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6131    0.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9554    1.4863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2785    1.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5179    0.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9539   -0.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1505   -0.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4136   -0.7917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2170   -0.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7810   -1.2064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5844   -1.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8239   -0.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6273   -0.0421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2598    0.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4993    1.1621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4564    0.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8924    0.7873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1484   -1.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9519   -1.4337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9090   -2.4106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0890    0.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4750    1.2020    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
  4  8  1  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>
HMDB0060812

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)N1CCC2=C1NC1=C2C=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H20N2O8/c1-7(21)20-5-4-9-10-6-8(2-3-11(10)19-16(9)20)27-18-14(24)12(22)13(23)15(28-18)17(25)26/h2-3,6,12-15,18-19,22-24H,4-5H2,1H3,(H,25,26)

> <INCHI_KEY>
DHEUSGDHJNTOLK-UHFFFAOYSA-N

> <FORMULA>
C18H20N2O8

> <MOLECULAR_WEIGHT>
392.36

> <EXACT_MASS>
392.121965626

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
38.65763801516652

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-({1-acetyl-1H,2H,3H,8H-pyrrolo[2,3-b]indol-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.14

> <JCHEM_LOGP>
-0.948395117

> <ALOGPS_LOGS>
-1.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.20678874819878

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.241280448243354

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686826763269143

> <JCHEM_POLAR_SURFACE_AREA>
152.55

> <JCHEM_REFRACTIVITY>
91.679

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.37e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-({1-acetyl-2H,3H,8H-pyrrolo[2,3-b]indol-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060812
     RDKit          3D
cyclic N-Acetylserotonin glucuronide
 48 51  0  0  0  0  0  0  0  0999 V2000
    7.8583    0.2921    0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6169   -0.3191    0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6319   -1.0300    1.6115 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3976   -0.0960   -0.0744 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1725    0.6970   -1.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8219    1.3155   -0.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1290    0.2215   -0.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1038   -0.6032    0.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4961   -1.6096    0.9489 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1578   -1.4745    0.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0849   -2.1907    1.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2251   -1.7630    1.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4985   -0.6356    0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7319   -0.1340    0.0749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9896   -0.6416    0.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7076    0.2214    1.2466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2334    1.3066    0.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9258    2.1612    1.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5091    3.2454    1.2277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9844    1.8327    2.9150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2797    0.8045   -0.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0150    1.8291   -0.9396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4677    0.0679   -1.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2978   -0.4138   -2.4546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7739   -1.0713   -0.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6964   -2.0319   -0.4167 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6242    0.0589   -0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124   -0.3404    0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2268   -0.3710   -0.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7362    1.3311   -0.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6301    0.2540    0.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9605    1.4508   -1.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0570   -0.0159   -2.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9805    2.1373   -0.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2844    1.6078   -1.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9697   -2.3951    1.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195   -3.0756    1.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0583   -2.3325    1.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8352   -1.5610    1.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4980    1.8900    0.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4839    2.3062    3.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9491    0.0645    0.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9136    1.8240   -0.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7845    0.7998   -1.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1959   -0.5777   -2.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0337   -1.5531   -1.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4499   -2.4513    0.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4658    0.9686   -0.6847 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
  8  4  1  0
 28 10  1  0
 28  7  1  0
 25 15  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  9 36  1  0
 11 37  1  0
 12 38  1  0
 15 39  1  0
 17 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  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       8.875   2.851   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.347   3.042   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.749   4.461   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       6.417   1.814   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       6.864   0.341   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.601  -0.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.373   0.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.878   1.845   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       3.650   2.774   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       2.387   1.894   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.833   0.420   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.781  -0.704   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.281  -0.354   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.772  -1.478   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.272  -1.128   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.325  -2.252   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -4.824  -1.902   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.271  -0.428   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -6.771  -0.079   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -4.218   0.696   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.665   2.169   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.719   0.346   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.666   1.470   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -5.877  -3.026   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -7.377  -2.676   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -5.430  -4.500   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.166   1.120   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.887   2.244   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    4    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   62    0
END

COMPND    HMDB0060812
HETATM    1  C1  UNL     1       7.858   0.292   0.074  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.617  -0.319   0.592  1.00  0.00           C  
HETATM    3  O1  UNL     1       6.632  -1.030   1.611  1.00  0.00           O  
HETATM    4  N1  UNL     1       5.398  -0.096  -0.074  1.00  0.00           N  
HETATM    5  C3  UNL     1       5.173   0.697  -1.271  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.822   1.316  -0.970  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.129   0.222  -0.242  1.00  0.00           C  
HETATM    8  C6  UNL     1       4.104  -0.603   0.280  1.00  0.00           C  
HETATM    9  N2  UNL     1       3.496  -1.610   0.949  1.00  0.00           N  
HETATM   10  C7  UNL     1       2.158  -1.475   0.884  1.00  0.00           C  
HETATM   11  C8  UNL     1       1.085  -2.191   1.371  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.225  -1.763   1.114  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.498  -0.636   0.382  1.00  0.00           C  
HETATM   14  O2  UNL     1      -1.732  -0.134   0.075  1.00  0.00           O  
HETATM   15  C11 UNL     1      -2.990  -0.642   0.429  1.00  0.00           C  
HETATM   16  O3  UNL     1      -3.708   0.221   1.247  1.00  0.00           O  
HETATM   17  C12 UNL     1      -4.233   1.307   0.600  1.00  0.00           C  
HETATM   18  C13 UNL     1      -4.926   2.161   1.566  1.00  0.00           C  
HETATM   19  O4  UNL     1      -5.509   3.245   1.228  1.00  0.00           O  
HETATM   20  O5  UNL     1      -4.984   1.833   2.915  1.00  0.00           O  
HETATM   21  C14 UNL     1      -5.280   0.804  -0.400  1.00  0.00           C  
HETATM   22  O6  UNL     1      -6.015   1.829  -0.940  1.00  0.00           O  
HETATM   23  C15 UNL     1      -4.468   0.068  -1.468  1.00  0.00           C  
HETATM   24  O7  UNL     1      -5.298  -0.414  -2.455  1.00  0.00           O  
HETATM   25  C16 UNL     1      -3.774  -1.071  -0.788  1.00  0.00           C  
HETATM   26  O8  UNL     1      -4.696  -2.032  -0.417  1.00  0.00           O  
HETATM   27  C17 UNL     1       0.624   0.059  -0.092  1.00  0.00           C  
HETATM   28  C18 UNL     1       1.912  -0.340   0.146  1.00  0.00           C  
HETATM   29  H1  UNL     1       8.227  -0.371  -0.740  1.00  0.00           H  
HETATM   30  H2  UNL     1       7.736   1.331  -0.240  1.00  0.00           H  
HETATM   31  H3  UNL     1       8.630   0.254   0.871  1.00  0.00           H  
HETATM   32  H4  UNL     1       5.960   1.451  -1.434  1.00  0.00           H  
HETATM   33  H5  UNL     1       5.057  -0.016  -2.108  1.00  0.00           H  
HETATM   34  H6  UNL     1       3.981   2.137  -0.264  1.00  0.00           H  
HETATM   35  H7  UNL     1       3.284   1.608  -1.893  1.00  0.00           H  
HETATM   36  H8  UNL     1       3.970  -2.395   1.454  1.00  0.00           H  
HETATM   37  H9  UNL     1       1.219  -3.076   1.948  1.00  0.00           H  
HETATM   38  H10 UNL     1      -1.058  -2.333   1.501  1.00  0.00           H  
HETATM   39  H11 UNL     1      -2.835  -1.561   1.027  1.00  0.00           H  
HETATM   40  H12 UNL     1      -3.498   1.890   0.020  1.00  0.00           H  
HETATM   41  H13 UNL     1      -4.484   2.306   3.638  1.00  0.00           H  
HETATM   42  H14 UNL     1      -5.949   0.065   0.051  1.00  0.00           H  
HETATM   43  H15 UNL     1      -6.914   1.824  -0.561  1.00  0.00           H  
HETATM   44  H16 UNL     1      -3.785   0.800  -1.913  1.00  0.00           H  
HETATM   45  H17 UNL     1      -6.196  -0.578  -2.027  1.00  0.00           H  
HETATM   46  H18 UNL     1      -3.034  -1.553  -1.486  1.00  0.00           H  
HETATM   47  H19 UNL     1      -4.450  -2.451   0.467  1.00  0.00           H  
HETATM   48  H20 UNL     1       0.466   0.969  -0.685  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3    3    4
CONECT    4    5    8
CONECT    5    6   32   33
CONECT    6    7   34   35
CONECT    7    8    8   28
CONECT    8    9
CONECT    9   10   36
CONECT   10   11   11   28
CONECT   11   12   37
CONECT   12   13   13   38
CONECT   13   14   27
CONECT   14   15
CONECT   15   16   25   39
CONECT   16   17
CONECT   17   18   21   40
CONECT   18   19   19   20
CONECT   20   41
CONECT   21   22   23   42
CONECT   22   43
CONECT   23   24   25   44
CONECT   24   45
CONECT   25   26   46
CONECT   26   47
CONECT   27   28   28   48
END

HMDB0060812
     RDKit          3D
cyclic N-Acetylserotonin glucuronide
 48 51  0  0  0  0  0  0  0  0999 V2000
    7.8583    0.2921    0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6169   -0.3191    0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6319   -1.0300    1.6115 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3976   -0.0960   -0.0744 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1725    0.6970   -1.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8219    1.3155   -0.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1290    0.2215   -0.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1038   -0.6032    0.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4961   -1.6096    0.9489 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1578   -1.4745    0.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0849   -2.1907    1.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2251   -1.7630    1.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4985   -0.6356    0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7319   -0.1340    0.0749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9896   -0.6416    0.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7076    0.2214    1.2466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2334    1.3066    0.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9258    2.1612    1.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5091    3.2454    1.2277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9844    1.8327    2.9150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2797    0.8045   -0.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0150    1.8291   -0.9396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4677    0.0679   -1.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2978   -0.4138   -2.4546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7739   -1.0713   -0.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6964   -2.0319   -0.4167 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6242    0.0589   -0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124   -0.3404    0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2268   -0.3710   -0.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7362    1.3311   -0.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6301    0.2540    0.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9605    1.4508   -1.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0570   -0.0159   -2.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9805    2.1373   -0.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2844    1.6078   -1.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9697   -2.3951    1.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195   -3.0756    1.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0583   -2.3325    1.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8352   -1.5610    1.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4980    1.8900    0.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4839    2.3062    3.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9491    0.0645    0.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9136    1.8240   -0.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7845    0.7998   -1.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1959   -0.5777   -2.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0337   -1.5531   -1.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4499   -2.4513    0.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4658    0.9686   -0.6847 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
  8  4  1  0
 28 10  1  0
 28  7  1  0
 25 15  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  9 36  1  0
 11 37  1  0
 12 38  1  0
 15 39  1  0
 17 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₈H₂₀N₂O₈

Average Molecular Weight

392.36

Monoisotopic Molecular Weight

392.121965626

IUPAC Name

6-({1-acetyl-1H,2H,3H,8H-pyrrolo[2,3-b]indol-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-({1-acetyl-2H,3H,8H-pyrrolo[2,3-b]indol-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(=O)N1CCC2=C1NC1=C2C=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1

InChI Identifier

InChI=1S/C18H20N2O8/c1-7(21)20-5-4-9-10-6-8(2-3-11(10)19-16(9)20)27-18-14(24)12(22)13(23)15(28-18)17(25)26/h2-3,6,12-15,18-19,22-24H,4-5H2,1H3,(H,25,26)

InChI Key

DHEUSGDHJNTOLK-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
Pyrroloindole
O-glycosyl compound
3-alkylindole
Indole
Indole or derivatives
Beta-hydroxy acid
Hydroxy acid
Monosaccharide
Oxane
Pyran
Benzenoid
Tertiary carboxylic acid amide
Pyrrole
Acetamide
Heteroaromatic compound
Secondary alcohol
Carboxamide group
Polyol
Organoheterocyclic compound
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

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060812)

Organ

Kidney (HMDB: HMDB0060812)
Liver (HMDB: HMDB0060812)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060812)

Cellular substructure

Cytoplasm (HMDB: HMDB0060812)

Source

Endogenous

Endogenous (HMDB: HMDB0060812)

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	8.37 g/L	ALOGPS
logP	-0.14	ALOGPS
logP	-0.95	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	3.24	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	152.55 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	91.68 m³·mol⁻¹	ChemAxon
Polarizability	38.66 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	190.309	31661259
DarkChem	[M-H]-	189.108	31661259
DeepCCS	[M+H]+	183.211	30932474
DeepCCS	[M-H]-	180.854	30932474
DeepCCS	[M-2H]-	214.642	30932474
DeepCCS	[M+Na]+	189.87	30932474
AllCCS	[M+H]+	190.4	32859911
AllCCS	[M+H-H2O]+	187.8	32859911
AllCCS	[M+NH4]+	192.7	32859911
AllCCS	[M+Na]+	193.4	32859911
AllCCS	[M-H]-	187.8	32859911
AllCCS	[M+Na-2H]-	187.7	32859911
AllCCS	[M+HCOO]-	187.8	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.	4.43 minutes	32390414
Predicted by Siyang on May 30, 2022	10.833 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.88 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1391.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	219.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	96.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	176.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	67.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	295.6 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	325.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	413.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	646.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	364.2 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	1319.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	265.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	234.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	480.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	272.5 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	260.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
cyclic N-Acetylserotonin glucuronide	CC(=O)N1CCC2=C1NC1=C2C=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1	5087.9	Standard polar	33892256
cyclic N-Acetylserotonin glucuronide	CC(=O)N1CCC2=C1NC1=C2C=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1	3527.6	Standard non polar	33892256
cyclic N-Acetylserotonin glucuronide	CC(=O)N1CCC2=C1NC1=C2C=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1	3949.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
cyclic N-Acetylserotonin glucuronide,1TMS,isomer #1	CC(=O)N1CCC2=C1[NH]C1=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3O)C=C21	3597.0	Semi standard non polar	33892256
cyclic N-Acetylserotonin glucuronide,1TMS,isomer #2	CC(=O)N1CCC2=C1[NH]C1=CC=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3O)C=C21	3626.5	Semi standard non polar	33892256
cyclic N-Acetylserotonin glucuronide,1TMS,isomer #3	CC(=O)N1CCC2=C1[NH]C1=CC=C(OC3OC(C(=O)O)C(O)C(O)C3O[Si](C)(C)C)C=C21	3616.6	Semi standard non polar	33892256
cyclic N-Acetylserotonin glucuronide,1TMS,isomer #4	CC(=O)N1CCC2=C1[NH]C1=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O)C3O)C=C21	3620.6	Semi standard non polar	33892256
cyclic N-Acetylserotonin glucuronide,1TMS,isomer #5	CC(=O)N1CCC2=C1N([Si](C)(C)C)C1=CC=C(OC3OC(C(=O)O)C(O)C(O)C3O)C=C21	3635.1	Semi standard non polar	33892256
cyclic N-Acetylserotonin glucuronide,2TMS,isomer #1	CC(=O)N1CCC2=C1[NH]C1=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C=C21	3513.7	Semi standard non polar	33892256
cyclic N-Acetylserotonin glucuronide,2TMS,isomer #10	CC(=O)N1CCC2=C1N([Si](C)(C)C)C1=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O)C3O)C=C21	3532.6	Semi standard non polar	33892256
cyclic N-Acetylserotonin glucuronide,2TMS,isomer #2	CC(=O)N1CCC2=C1[NH]C1=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C21	3519.7	Semi standard non polar	33892256
cyclic N-Acetylserotonin glucuronide,2TMS,isomer #3	CC(=O)N1CCC2=C1[NH]C1=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C21	3512.4	Semi standard non polar	33892256
cyclic N-Acetylserotonin glucuronide,2TMS,isomer #4	CC(=O)N1CCC2=C1N([Si](C)(C)C)C1=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3O)C=C21	3546.0	Semi standard non polar	33892256
cyclic N-Acetylserotonin glucuronide,2TMS,isomer #5	CC(=O)N1CCC2=C1[NH]C1=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C=C21	3530.0	Semi standard non polar	33892256
cyclic N-Acetylserotonin glucuronide,2TMS,isomer #6	CC(=O)N1CCC2=C1[NH]C1=CC=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C21	3532.3	Semi standard non polar	33892256
cyclic N-Acetylserotonin glucuronide,2TMS,isomer #7	CC(=O)N1CCC2=C1N([Si](C)(C)C)C1=CC=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3O)C=C21	3583.9	Semi standard non polar	33892256
cyclic N-Acetylserotonin glucuronide,2TMS,isomer #8	CC(=O)N1CCC2=C1[NH]C1=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C=C21	3511.2	Semi standard non polar	33892256
cyclic N-Acetylserotonin glucuronide,2TMS,isomer #9	CC(=O)N1CCC2=C1N([Si](C)(C)C)C1=CC=C(OC3OC(C(=O)O)C(O)C(O)C3O[Si](C)(C)C)C=C21	3569.6	Semi standard non polar	33892256
cyclic N-Acetylserotonin glucuronide,3TMS,isomer #1	CC(=O)N1CCC2=C1[NH]C1=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C21	3487.5	Semi standard non polar	33892256
cyclic N-Acetylserotonin glucuronide,3TMS,isomer #10	CC(=O)N1CCC2=C1N([Si](C)(C)C)C1=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C=C21	3502.8	Semi standard non polar	33892256
cyclic N-Acetylserotonin glucuronide,3TMS,isomer #2	CC(=O)N1CCC2=C1[NH]C1=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C21	3479.5	Semi standard non polar	33892256
cyclic N-Acetylserotonin glucuronide,3TMS,isomer #3	CC(=O)N1CCC2=C1N([Si](C)(C)C)C1=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C=C21	3504.3	Semi standard non polar	33892256
cyclic N-Acetylserotonin glucuronide,3TMS,isomer #4	CC(=O)N1CCC2=C1[NH]C1=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C21	3482.8	Semi standard non polar	33892256
cyclic N-Acetylserotonin glucuronide,3TMS,isomer #5	CC(=O)N1CCC2=C1N([Si](C)(C)C)C1=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C21	3514.9	Semi standard non polar	33892256
cyclic N-Acetylserotonin glucuronide,3TMS,isomer #6	CC(=O)N1CCC2=C1N([Si](C)(C)C)C1=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C21	3507.6	Semi standard non polar	33892256
cyclic N-Acetylserotonin glucuronide,3TMS,isomer #7	CC(=O)N1CCC2=C1[NH]C1=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C21	3484.1	Semi standard non polar	33892256
cyclic N-Acetylserotonin glucuronide,3TMS,isomer #8	CC(=O)N1CCC2=C1N([Si](C)(C)C)C1=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C=C21	3516.3	Semi standard non polar	33892256
cyclic N-Acetylserotonin glucuronide,3TMS,isomer #9	CC(=O)N1CCC2=C1N([Si](C)(C)C)C1=CC=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C21	3532.3	Semi standard non polar	33892256
cyclic N-Acetylserotonin glucuronide,4TMS,isomer #1	CC(=O)N1CCC2=C1[NH]C1=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=C21	3467.0	Semi standard non polar	33892256
cyclic N-Acetylserotonin glucuronide,4TMS,isomer #2	CC(=O)N1CCC2=C1N([Si](C)(C)C)C1=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C21	3480.0	Semi standard non polar	33892256
cyclic N-Acetylserotonin glucuronide,4TMS,isomer #3	CC(=O)N1CCC2=C1N([Si](C)(C)C)C1=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C21	3486.1	Semi standard non polar	33892256
cyclic N-Acetylserotonin glucuronide,4TMS,isomer #4	CC(=O)N1CCC2=C1N([Si](C)(C)C)C1=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C21	3498.9	Semi standard non polar	33892256
cyclic N-Acetylserotonin glucuronide,4TMS,isomer #5	CC(=O)N1CCC2=C1N([Si](C)(C)C)C1=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C21	3482.2	Semi standard non polar	33892256
cyclic N-Acetylserotonin glucuronide,5TMS,isomer #1	CC(=O)N1CCC2=C1N([Si](C)(C)C)C1=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=C21	3485.6	Semi standard non polar	33892256
cyclic N-Acetylserotonin glucuronide,5TMS,isomer #1	CC(=O)N1CCC2=C1N([Si](C)(C)C)C1=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=C21	3302.2	Standard non polar	33892256
cyclic N-Acetylserotonin glucuronide,5TMS,isomer #1	CC(=O)N1CCC2=C1N([Si](C)(C)C)C1=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=C21	3707.6	Standard polar	33892256
cyclic N-Acetylserotonin glucuronide,1TBDMS,isomer #1	CC(=O)N1CCC2=C1[NH]C1=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C=C21	3831.2	Semi standard non polar	33892256
cyclic N-Acetylserotonin glucuronide,1TBDMS,isomer #2	CC(=O)N1CCC2=C1[NH]C1=CC=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C=C21	3850.4	Semi standard non polar	33892256
cyclic N-Acetylserotonin glucuronide,1TBDMS,isomer #3	CC(=O)N1CCC2=C1[NH]C1=CC=C(OC3OC(C(=O)O)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C=C21	3847.5	Semi standard non polar	33892256
cyclic N-Acetylserotonin glucuronide,1TBDMS,isomer #4	CC(=O)N1CCC2=C1[NH]C1=CC=C(OC3OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C=C21	3834.8	Semi standard non polar	33892256
cyclic N-Acetylserotonin glucuronide,1TBDMS,isomer #5	CC(=O)N1CCC2=C1N([Si](C)(C)C(C)(C)C)C1=CC=C(OC3OC(C(=O)O)C(O)C(O)C3O)C=C21	3847.7	Semi standard non polar	33892256
cyclic N-Acetylserotonin glucuronide,2TBDMS,isomer #1	CC(=O)N1CCC2=C1[NH]C1=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=C21	3957.3	Semi standard non polar	33892256
cyclic N-Acetylserotonin glucuronide,2TBDMS,isomer #10	CC(=O)N1CCC2=C1N([Si](C)(C)C(C)(C)C)C1=CC=C(OC3OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C=C21	3948.3	Semi standard non polar	33892256
cyclic N-Acetylserotonin glucuronide,2TBDMS,isomer #2	CC(=O)N1CCC2=C1[NH]C1=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=C21	3970.3	Semi standard non polar	33892256
cyclic N-Acetylserotonin glucuronide,2TBDMS,isomer #3	CC(=O)N1CCC2=C1[NH]C1=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=C21	3974.0	Semi standard non polar	33892256
cyclic N-Acetylserotonin glucuronide,2TBDMS,isomer #4	CC(=O)N1CCC2=C1N([Si](C)(C)C(C)(C)C)C1=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C=C21	3973.4	Semi standard non polar	33892256
cyclic N-Acetylserotonin glucuronide,2TBDMS,isomer #5	CC(=O)N1CCC2=C1[NH]C1=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=C21	3949.8	Semi standard non polar	33892256
cyclic N-Acetylserotonin glucuronide,2TBDMS,isomer #6	CC(=O)N1CCC2=C1[NH]C1=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=C21	3984.6	Semi standard non polar	33892256
cyclic N-Acetylserotonin glucuronide,2TBDMS,isomer #7	CC(=O)N1CCC2=C1N([Si](C)(C)C(C)(C)C)C1=CC=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C=C21	3998.4	Semi standard non polar	33892256
cyclic N-Acetylserotonin glucuronide,2TBDMS,isomer #8	CC(=O)N1CCC2=C1[NH]C1=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=C21	3953.6	Semi standard non polar	33892256
cyclic N-Acetylserotonin glucuronide,2TBDMS,isomer #9	CC(=O)N1CCC2=C1N([Si](C)(C)C(C)(C)C)C1=CC=C(OC3OC(C(=O)O)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C=C21	3991.4	Semi standard non polar	33892256
cyclic N-Acetylserotonin glucuronide,3TBDMS,isomer #1	CC(=O)N1CCC2=C1[NH]C1=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=C21	4076.2	Semi standard non polar	33892256
cyclic N-Acetylserotonin glucuronide,3TBDMS,isomer #10	CC(=O)N1CCC2=C1N([Si](C)(C)C(C)(C)C)C1=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=C21	4096.0	Semi standard non polar	33892256
cyclic N-Acetylserotonin glucuronide,3TBDMS,isomer #2	CC(=O)N1CCC2=C1[NH]C1=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=C21	4095.2	Semi standard non polar	33892256
cyclic N-Acetylserotonin glucuronide,3TBDMS,isomer #3	CC(=O)N1CCC2=C1N([Si](C)(C)C(C)(C)C)C1=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=C21	4093.6	Semi standard non polar	33892256
cyclic N-Acetylserotonin glucuronide,3TBDMS,isomer #4	CC(=O)N1CCC2=C1[NH]C1=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=C21	4095.6	Semi standard non polar	33892256
cyclic N-Acetylserotonin glucuronide,3TBDMS,isomer #5	CC(=O)N1CCC2=C1N([Si](C)(C)C(C)(C)C)C1=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=C21	4111.1	Semi standard non polar	33892256
cyclic N-Acetylserotonin glucuronide,3TBDMS,isomer #6	CC(=O)N1CCC2=C1N([Si](C)(C)C(C)(C)C)C1=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=C21	4120.8	Semi standard non polar	33892256
cyclic N-Acetylserotonin glucuronide,3TBDMS,isomer #7	CC(=O)N1CCC2=C1[NH]C1=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=C21	4080.0	Semi standard non polar	33892256
cyclic N-Acetylserotonin glucuronide,3TBDMS,isomer #8	CC(=O)N1CCC2=C1N([Si](C)(C)C(C)(C)C)C1=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=C21	4088.6	Semi standard non polar	33892256
cyclic N-Acetylserotonin glucuronide,3TBDMS,isomer #9	CC(=O)N1CCC2=C1N([Si](C)(C)C(C)(C)C)C1=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=C21	4136.0	Semi standard non polar	33892256
cyclic N-Acetylserotonin glucuronide,4TBDMS,isomer #1	CC(=O)N1CCC2=C1[NH]C1=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=C21	4218.9	Semi standard non polar	33892256
cyclic N-Acetylserotonin glucuronide,4TBDMS,isomer #2	CC(=O)N1CCC2=C1N([Si](C)(C)C(C)(C)C)C1=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=C21	4214.0	Semi standard non polar	33892256
cyclic N-Acetylserotonin glucuronide,4TBDMS,isomer #3	CC(=O)N1CCC2=C1N([Si](C)(C)C(C)(C)C)C1=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=C21	4242.9	Semi standard non polar	33892256
cyclic N-Acetylserotonin glucuronide,4TBDMS,isomer #4	CC(=O)N1CCC2=C1N([Si](C)(C)C(C)(C)C)C1=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=C21	4248.7	Semi standard non polar	33892256
cyclic N-Acetylserotonin glucuronide,4TBDMS,isomer #5	CC(=O)N1CCC2=C1N([Si](C)(C)C(C)(C)C)C1=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=C21	4221.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - cyclic N-Acetylserotonin glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-05di-9176000000-2add4fbcbb9ebb857f93	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - cyclic N-Acetylserotonin glucuronide GC-MS (4 TMS) - 70eV, Positive	splash10-014i-3020039000-7b92cbf69eed778cc765	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - cyclic 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 - cyclic N-Acetylserotonin glucuronide 10V, Positive-QTOF	splash10-016r-0349000000-b8d7b425d53413427b59	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cyclic N-Acetylserotonin glucuronide 20V, Positive-QTOF	splash10-00xr-0931000000-2ac3ed11a09366129550	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cyclic N-Acetylserotonin glucuronide 40V, Positive-QTOF	splash10-00di-0910000000-dc1aac6fe2dfa7eaa754	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cyclic N-Acetylserotonin glucuronide 10V, Negative-QTOF	splash10-00kg-0149000000-fdee127fc6c2e06cb97e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cyclic N-Acetylserotonin glucuronide 20V, Negative-QTOF	splash10-00xs-1759000000-4070d23e9a371936ea60	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cyclic N-Acetylserotonin glucuronide 40V, Negative-QTOF	splash10-00xr-3950000000-004fdfd57eb56309a35a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cyclic N-Acetylserotonin glucuronide 10V, Positive-QTOF	splash10-016u-0169000000-f22444a76e1145329165	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cyclic N-Acetylserotonin glucuronide 20V, Positive-QTOF	splash10-0kcr-0439000000-6658b8711c7be852e478	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cyclic N-Acetylserotonin glucuronide 40V, Positive-QTOF	splash10-0cl0-2932000000-14cc85003c165b5e0bab	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cyclic N-Acetylserotonin glucuronide 10V, Negative-QTOF	splash10-0006-0009000000-904bc4f14c2229eaef96	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cyclic N-Acetylserotonin glucuronide 20V, Negative-QTOF	splash10-00xr-5938000000-d557590ae63857a30a7e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cyclic N-Acetylserotonin glucuronide 40V, Negative-QTOF	splash10-0829-7951000000-72d0d50ddccb108568c2	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

131769960

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 cyclic N-Acetylserotonin glucuronide (HMDB0060812)

MOL for HMDB0060812 (cyclic N-Acetylserotonin glucuronide)

3D MOL for HMDB0060812 (cyclic N-Acetylserotonin glucuronide)

3D SDF for HMDB0060812 (cyclic N-Acetylserotonin glucuronide)

3D-SDF for HMDB0060812 (cyclic N-Acetylserotonin glucuronide)

PDB for HMDB0060812 (cyclic N-Acetylserotonin glucuronide)

3D PDB for HMDB0060812 (cyclic N-Acetylserotonin glucuronide)

SMILES for HMDB0060812 (cyclic N-Acetylserotonin glucuronide)

INCHI for HMDB0060812 (cyclic N-Acetylserotonin glucuronide)

Structure for HMDB0060812 (cyclic N-Acetylserotonin glucuronide)

3D Structure for HMDB0060812 (cyclic N-Acetylserotonin glucuronide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra