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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-07-04 19:01:01 UTC
Update Date2021-09-14 14:59:09 UTC
HMDB IDHMDB0060812
Secondary Accession Numbers
  • HMDB60812
Metabolite Identification
Common Namecyclic N-Acetylserotonin glucuronide
Descriptioncyclic 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
Data?1563866108
SynonymsNot Available
Chemical FormulaC18H20N2O8
Average Molecular Weight392.36
Monoisotopic Molecular Weight392.121965626
IUPAC Name6-({1-acetyl-1H,2H,3H,8H-pyrrolo[2,3-b]indol-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
Traditional Name6-({1-acetyl-2H,3H,8H-pyrrolo[2,3-b]indol-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CAS Registry NumberNot 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 KeyDHEUSGDHJNTOLK-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.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentPhenolic 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 FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility8.37 g/LALOGPS
logP-0.14ALOGPS
logP-0.95ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)3.24ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area152.55 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity91.68 m³·mol⁻¹ChemAxon
Polarizability38.66 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+190.30931661259
DarkChem[M-H]-189.10831661259
DeepCCS[M+H]+183.21130932474
DeepCCS[M-H]-180.85430932474
DeepCCS[M-2H]-214.64230932474
DeepCCS[M+Na]+189.8730932474
AllCCS[M+H]+190.432859911
AllCCS[M+H-H2O]+187.832859911
AllCCS[M+NH4]+192.732859911
AllCCS[M+Na]+193.432859911
AllCCS[M-H]-187.832859911
AllCCS[M+Na-2H]-187.732859911
AllCCS[M+HCOO]-187.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
cyclic N-Acetylserotonin glucuronideCC(=O)N1CCC2=C1NC1=C2C=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C15087.9Standard polar33892256
cyclic N-Acetylserotonin glucuronideCC(=O)N1CCC2=C1NC1=C2C=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C13527.6Standard non polar33892256
cyclic N-Acetylserotonin glucuronideCC(=O)N1CCC2=C1NC1=C2C=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C13949.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
cyclic N-Acetylserotonin glucuronide,1TMS,isomer #1CC(=O)N1CCC2=C1[NH]C1=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3O)C=C213597.0Semi standard non polar33892256
cyclic N-Acetylserotonin glucuronide,1TMS,isomer #2CC(=O)N1CCC2=C1[NH]C1=CC=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3O)C=C213626.5Semi standard non polar33892256
cyclic N-Acetylserotonin glucuronide,1TMS,isomer #3CC(=O)N1CCC2=C1[NH]C1=CC=C(OC3OC(C(=O)O)C(O)C(O)C3O[Si](C)(C)C)C=C213616.6Semi standard non polar33892256
cyclic N-Acetylserotonin glucuronide,1TMS,isomer #4CC(=O)N1CCC2=C1[NH]C1=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O)C3O)C=C213620.6Semi standard non polar33892256
cyclic N-Acetylserotonin glucuronide,1TMS,isomer #5CC(=O)N1CCC2=C1N([Si](C)(C)C)C1=CC=C(OC3OC(C(=O)O)C(O)C(O)C3O)C=C213635.1Semi standard non polar33892256
cyclic N-Acetylserotonin glucuronide,2TMS,isomer #1CC(=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=C213513.7Semi standard non polar33892256
cyclic N-Acetylserotonin glucuronide,2TMS,isomer #10CC(=O)N1CCC2=C1N([Si](C)(C)C)C1=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O)C3O)C=C213532.6Semi standard non polar33892256
cyclic N-Acetylserotonin glucuronide,2TMS,isomer #2CC(=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=C213519.7Semi standard non polar33892256
cyclic N-Acetylserotonin glucuronide,2TMS,isomer #3CC(=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=C213512.4Semi standard non polar33892256
cyclic N-Acetylserotonin glucuronide,2TMS,isomer #4CC(=O)N1CCC2=C1N([Si](C)(C)C)C1=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3O)C=C213546.0Semi standard non polar33892256
cyclic N-Acetylserotonin glucuronide,2TMS,isomer #5CC(=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=C213530.0Semi standard non polar33892256
cyclic N-Acetylserotonin glucuronide,2TMS,isomer #6CC(=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=C213532.3Semi standard non polar33892256
cyclic N-Acetylserotonin glucuronide,2TMS,isomer #7CC(=O)N1CCC2=C1N([Si](C)(C)C)C1=CC=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3O)C=C213583.9Semi standard non polar33892256
cyclic N-Acetylserotonin glucuronide,2TMS,isomer #8CC(=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=C213511.2Semi standard non polar33892256
cyclic N-Acetylserotonin glucuronide,2TMS,isomer #9CC(=O)N1CCC2=C1N([Si](C)(C)C)C1=CC=C(OC3OC(C(=O)O)C(O)C(O)C3O[Si](C)(C)C)C=C213569.6Semi standard non polar33892256
cyclic N-Acetylserotonin glucuronide,3TMS,isomer #1CC(=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=C213487.5Semi standard non polar33892256
cyclic N-Acetylserotonin glucuronide,3TMS,isomer #10CC(=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=C213502.8Semi standard non polar33892256
cyclic N-Acetylserotonin glucuronide,3TMS,isomer #2CC(=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=C213479.5Semi standard non polar33892256
cyclic N-Acetylserotonin glucuronide,3TMS,isomer #3CC(=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=C213504.3Semi standard non polar33892256
cyclic N-Acetylserotonin glucuronide,3TMS,isomer #4CC(=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=C213482.8Semi standard non polar33892256
cyclic N-Acetylserotonin glucuronide,3TMS,isomer #5CC(=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=C213514.9Semi standard non polar33892256
cyclic N-Acetylserotonin glucuronide,3TMS,isomer #6CC(=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=C213507.6Semi standard non polar33892256
cyclic N-Acetylserotonin glucuronide,3TMS,isomer #7CC(=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=C213484.1Semi standard non polar33892256
cyclic N-Acetylserotonin glucuronide,3TMS,isomer #8CC(=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=C213516.3Semi standard non polar33892256
cyclic N-Acetylserotonin glucuronide,3TMS,isomer #9CC(=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=C213532.3Semi standard non polar33892256
cyclic N-Acetylserotonin glucuronide,4TMS,isomer #1CC(=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=C213467.0Semi standard non polar33892256
cyclic N-Acetylserotonin glucuronide,4TMS,isomer #2CC(=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=C213480.0Semi standard non polar33892256
cyclic N-Acetylserotonin glucuronide,4TMS,isomer #3CC(=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=C213486.1Semi standard non polar33892256
cyclic N-Acetylserotonin glucuronide,4TMS,isomer #4CC(=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=C213498.9Semi standard non polar33892256
cyclic N-Acetylserotonin glucuronide,4TMS,isomer #5CC(=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=C213482.2Semi standard non polar33892256
cyclic N-Acetylserotonin glucuronide,5TMS,isomer #1CC(=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=C213485.6Semi standard non polar33892256
cyclic N-Acetylserotonin glucuronide,5TMS,isomer #1CC(=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=C213302.2Standard non polar33892256
cyclic N-Acetylserotonin glucuronide,5TMS,isomer #1CC(=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=C213707.6Standard polar33892256
cyclic N-Acetylserotonin glucuronide,1TBDMS,isomer #1CC(=O)N1CCC2=C1[NH]C1=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C=C213831.2Semi standard non polar33892256
cyclic N-Acetylserotonin glucuronide,1TBDMS,isomer #2CC(=O)N1CCC2=C1[NH]C1=CC=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C=C213850.4Semi standard non polar33892256
cyclic N-Acetylserotonin glucuronide,1TBDMS,isomer #3CC(=O)N1CCC2=C1[NH]C1=CC=C(OC3OC(C(=O)O)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C=C213847.5Semi standard non polar33892256
cyclic N-Acetylserotonin glucuronide,1TBDMS,isomer #4CC(=O)N1CCC2=C1[NH]C1=CC=C(OC3OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C=C213834.8Semi standard non polar33892256
cyclic N-Acetylserotonin glucuronide,1TBDMS,isomer #5CC(=O)N1CCC2=C1N([Si](C)(C)C(C)(C)C)C1=CC=C(OC3OC(C(=O)O)C(O)C(O)C3O)C=C213847.7Semi standard non polar33892256
cyclic N-Acetylserotonin glucuronide,2TBDMS,isomer #1CC(=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=C213957.3Semi standard non polar33892256
cyclic N-Acetylserotonin glucuronide,2TBDMS,isomer #10CC(=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=C213948.3Semi standard non polar33892256
cyclic N-Acetylserotonin glucuronide,2TBDMS,isomer #2CC(=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=C213970.3Semi standard non polar33892256
cyclic N-Acetylserotonin glucuronide,2TBDMS,isomer #3CC(=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=C213974.0Semi standard non polar33892256
cyclic N-Acetylserotonin glucuronide,2TBDMS,isomer #4CC(=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=C213973.4Semi standard non polar33892256
cyclic N-Acetylserotonin glucuronide,2TBDMS,isomer #5CC(=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=C213949.8Semi standard non polar33892256
cyclic N-Acetylserotonin glucuronide,2TBDMS,isomer #6CC(=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=C213984.6Semi standard non polar33892256
cyclic N-Acetylserotonin glucuronide,2TBDMS,isomer #7CC(=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=C213998.4Semi standard non polar33892256
cyclic N-Acetylserotonin glucuronide,2TBDMS,isomer #8CC(=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=C213953.6Semi standard non polar33892256
cyclic N-Acetylserotonin glucuronide,2TBDMS,isomer #9CC(=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=C213991.4Semi standard non polar33892256
cyclic N-Acetylserotonin glucuronide,3TBDMS,isomer #1CC(=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=C214076.2Semi standard non polar33892256
cyclic N-Acetylserotonin glucuronide,3TBDMS,isomer #10CC(=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=C214096.0Semi standard non polar33892256
cyclic N-Acetylserotonin glucuronide,3TBDMS,isomer #2CC(=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=C214095.2Semi standard non polar33892256
cyclic N-Acetylserotonin glucuronide,3TBDMS,isomer #3CC(=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=C214093.6Semi standard non polar33892256
cyclic N-Acetylserotonin glucuronide,3TBDMS,isomer #4CC(=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=C214095.6Semi standard non polar33892256
cyclic N-Acetylserotonin glucuronide,3TBDMS,isomer #5CC(=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=C214111.1Semi standard non polar33892256
cyclic N-Acetylserotonin glucuronide,3TBDMS,isomer #6CC(=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=C214120.8Semi standard non polar33892256
cyclic N-Acetylserotonin glucuronide,3TBDMS,isomer #7CC(=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=C214080.0Semi standard non polar33892256
cyclic N-Acetylserotonin glucuronide,3TBDMS,isomer #8CC(=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=C214088.6Semi standard non polar33892256
cyclic N-Acetylserotonin glucuronide,3TBDMS,isomer #9CC(=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=C214136.0Semi standard non polar33892256
cyclic N-Acetylserotonin glucuronide,4TBDMS,isomer #1CC(=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=C214218.9Semi standard non polar33892256
cyclic N-Acetylserotonin glucuronide,4TBDMS,isomer #2CC(=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=C214214.0Semi standard non polar33892256
cyclic N-Acetylserotonin glucuronide,4TBDMS,isomer #3CC(=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=C214242.9Semi standard non polar33892256
cyclic N-Acetylserotonin glucuronide,4TBDMS,isomer #4CC(=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=C214248.7Semi standard non polar33892256
cyclic N-Acetylserotonin glucuronide,4TBDMS,isomer #5CC(=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=C214221.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - cyclic N-Acetylserotonin glucuronide GC-MS (Non-derivatized) - 70eV, Positivesplash10-05di-9176000000-2add4fbcbb9ebb857f932017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - cyclic N-Acetylserotonin glucuronide GC-MS (4 TMS) - 70eV, Positivesplash10-014i-3020039000-7b92cbf69eed778cc7652017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - cyclic N-Acetylserotonin glucuronide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cyclic N-Acetylserotonin glucuronide 10V, Positive-QTOFsplash10-016r-0349000000-b8d7b425d53413427b592017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cyclic N-Acetylserotonin glucuronide 20V, Positive-QTOFsplash10-00xr-0931000000-2ac3ed11a093661295502017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cyclic N-Acetylserotonin glucuronide 40V, Positive-QTOFsplash10-00di-0910000000-dc1aac6fe2dfa7eaa7542017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cyclic N-Acetylserotonin glucuronide 10V, Negative-QTOFsplash10-00kg-0149000000-fdee127fc6c2e06cb97e2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cyclic N-Acetylserotonin glucuronide 20V, Negative-QTOFsplash10-00xs-1759000000-4070d23e9a371936ea602017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cyclic N-Acetylserotonin glucuronide 40V, Negative-QTOFsplash10-00xr-3950000000-004fdfd57eb56309a35a2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cyclic N-Acetylserotonin glucuronide 10V, Positive-QTOFsplash10-016u-0169000000-f22444a76e11453291652021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cyclic N-Acetylserotonin glucuronide 20V, Positive-QTOFsplash10-0kcr-0439000000-6658b8711c7be852e4782021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cyclic N-Acetylserotonin glucuronide 40V, Positive-QTOFsplash10-0cl0-2932000000-14cc85003c165b5e0bab2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cyclic N-Acetylserotonin glucuronide 10V, Negative-QTOFsplash10-0006-0009000000-904bc4f14c2229eaef962021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cyclic N-Acetylserotonin glucuronide 20V, Negative-QTOFsplash10-00xr-5938000000-d557590ae63857a30a7e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cyclic N-Acetylserotonin glucuronide 40V, Negative-QTOFsplash10-0829-7951000000-72d0d50ddccb108568c22021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen Locations
  • Blood
  • Urine
Tissue Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131769960
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available