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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-07-04 19:02:29 UTC
Update Date2021-09-14 14:59:09 UTC
HMDB IDHMDB0060833
Secondary Accession Numbers
  • HMDB60833
Metabolite Identification
Common NameN-Acetylserotonin glucuronide
DescriptionN-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
Data?1563866111
SynonymsNot Available
Chemical FormulaC18H22N2O8
Average Molecular Weight394.3759
Monoisotopic Molecular Weight394.13761569
IUPAC Name6-{[3-(2-acetamidoethyl)-1H-indol-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
Traditional Name6-{[3-(2-acetamidoethyl)-1H-indol-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
CAS Registry NumberNot 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 KeyDRKQFNYKSNWOTC-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
  • 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 FrameworkAromatic heteropolycyclic compounds
External Descriptors
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 Solubility4.89 g/LALOGPS
logP-0.15ALOGPS
logP-0.95ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)3.32ChemAxon
pKa (Strongest Basic)-0.94ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area161.34 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity93.81 m³·mol⁻¹ChemAxon
Polarizability38.85 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+192.25731661259
DarkChem[M-H]-186.33731661259
DeepCCS[M+H]+183.82330932474
DeepCCS[M-H]-181.46530932474
DeepCCS[M-2H]-215.36630932474
DeepCCS[M+Na]+191.08130932474
AllCCS[M+H]+191.432859911
AllCCS[M+H-H2O]+188.932859911
AllCCS[M+NH4]+193.732859911
AllCCS[M+Na]+194.332859911
AllCCS[M-H]-188.132859911
AllCCS[M+Na-2H]-188.432859911
AllCCS[M+HCOO]-188.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
N-Acetylserotonin glucuronideCC(=O)NCCC1=CNC2=C1C=C(OC1OC(C(O)C(O)C1O)C(O)=O)C=C24738.3Standard polar33892256
N-Acetylserotonin glucuronideCC(=O)NCCC1=CNC2=C1C=C(OC1OC(C(O)C(O)C1O)C(O)=O)C=C23468.3Standard non polar33892256
N-Acetylserotonin glucuronideCC(=O)NCCC1=CNC2=C1C=C(OC1OC(C(O)C(O)C1O)C(O)=O)C=C23983.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
N-Acetylserotonin glucuronide,1TMS,isomer #1CC(=O)NCCC1=C[NH]C2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3O)C=C123692.4Semi standard non polar33892256
N-Acetylserotonin glucuronide,1TMS,isomer #2CC(=O)NCCC1=C[NH]C2=CC=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3O)C=C123711.6Semi standard non polar33892256
N-Acetylserotonin glucuronide,1TMS,isomer #3CC(=O)NCCC1=C[NH]C2=CC=C(OC3OC(C(=O)O)C(O)C(O)C3O[Si](C)(C)C)C=C123718.6Semi standard non polar33892256
N-Acetylserotonin glucuronide,1TMS,isomer #4CC(=O)NCCC1=C[NH]C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O)C3O)C=C123688.1Semi standard non polar33892256
N-Acetylserotonin glucuronide,1TMS,isomer #5CC(=O)N(CCC1=C[NH]C2=CC=C(OC3OC(C(=O)O)C(O)C(O)C3O)C=C12)[Si](C)(C)C3717.7Semi standard non polar33892256
N-Acetylserotonin glucuronide,1TMS,isomer #6CC(=O)NCCC1=CN([Si](C)(C)C)C2=CC=C(OC3OC(C(=O)O)C(O)C(O)C3O)C=C123835.2Semi standard non polar33892256
N-Acetylserotonin glucuronide,2TMS,isomer #1CC(=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=C123603.0Semi standard non polar33892256
N-Acetylserotonin glucuronide,2TMS,isomer #10CC(=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=C123604.1Semi standard non polar33892256
N-Acetylserotonin glucuronide,2TMS,isomer #11CC(=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)C3608.4Semi standard non polar33892256
N-Acetylserotonin glucuronide,2TMS,isomer #12CC(=O)NCCC1=CN([Si](C)(C)C)C2=CC=C(OC3OC(C(=O)O)C(O)C(O)C3O[Si](C)(C)C)C=C123720.9Semi standard non polar33892256
N-Acetylserotonin glucuronide,2TMS,isomer #13CC(=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)C3575.2Semi standard non polar33892256
N-Acetylserotonin glucuronide,2TMS,isomer #14CC(=O)NCCC1=CN([Si](C)(C)C)C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O)C3O)C=C123686.9Semi standard non polar33892256
N-Acetylserotonin glucuronide,2TMS,isomer #15CC(=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)C3732.6Semi standard non polar33892256
N-Acetylserotonin glucuronide,2TMS,isomer #2CC(=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=C123648.2Semi standard non polar33892256
N-Acetylserotonin glucuronide,2TMS,isomer #3CC(=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=C123645.2Semi standard non polar33892256
N-Acetylserotonin glucuronide,2TMS,isomer #4CC(=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)C3604.7Semi standard non polar33892256
N-Acetylserotonin glucuronide,2TMS,isomer #5CC(=O)NCCC1=CN([Si](C)(C)C)C2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3O)C=C123700.4Semi standard non polar33892256
N-Acetylserotonin glucuronide,2TMS,isomer #6CC(=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=C123602.0Semi standard non polar33892256
N-Acetylserotonin glucuronide,2TMS,isomer #7CC(=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=C123652.0Semi standard non polar33892256
N-Acetylserotonin glucuronide,2TMS,isomer #8CC(=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)C3603.5Semi standard non polar33892256
N-Acetylserotonin glucuronide,2TMS,isomer #9CC(=O)NCCC1=CN([Si](C)(C)C)C2=CC=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3O)C=C123720.8Semi standard non polar33892256
N-Acetylserotonin glucuronide,3TMS,isomer #1CC(=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=C123580.6Semi standard non polar33892256
N-Acetylserotonin glucuronide,3TMS,isomer #10CC(=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)C3640.3Semi standard non polar33892256
N-Acetylserotonin glucuronide,3TMS,isomer #11CC(=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=C123571.6Semi standard non polar33892256
N-Acetylserotonin glucuronide,3TMS,isomer #12CC(=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)C3524.9Semi standard non polar33892256
N-Acetylserotonin glucuronide,3TMS,isomer #13CC(=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=C123604.0Semi standard non polar33892256
N-Acetylserotonin glucuronide,3TMS,isomer #14CC(=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)C3564.4Semi standard non polar33892256
N-Acetylserotonin glucuronide,3TMS,isomer #15CC(=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=C123672.4Semi standard non polar33892256
N-Acetylserotonin glucuronide,3TMS,isomer #16CC(=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)C3631.7Semi standard non polar33892256
N-Acetylserotonin glucuronide,3TMS,isomer #17CC(=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)C3528.4Semi standard non polar33892256
N-Acetylserotonin glucuronide,3TMS,isomer #18CC(=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=C123616.0Semi standard non polar33892256
N-Acetylserotonin glucuronide,3TMS,isomer #19CC(=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)C3641.6Semi standard non polar33892256
N-Acetylserotonin glucuronide,3TMS,isomer #2CC(=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=C123584.4Semi standard non polar33892256
N-Acetylserotonin glucuronide,3TMS,isomer #20CC(=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)C3598.5Semi standard non polar33892256
N-Acetylserotonin glucuronide,3TMS,isomer #3CC(=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)C3535.7Semi standard non polar33892256
N-Acetylserotonin glucuronide,3TMS,isomer #4CC(=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=C123618.8Semi standard non polar33892256
N-Acetylserotonin glucuronide,3TMS,isomer #5CC(=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=C123635.5Semi standard non polar33892256
N-Acetylserotonin glucuronide,3TMS,isomer #6CC(=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)C3567.9Semi standard non polar33892256
N-Acetylserotonin glucuronide,3TMS,isomer #7CC(=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=C123664.4Semi standard non polar33892256
N-Acetylserotonin glucuronide,3TMS,isomer #8CC(=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)C3564.1Semi standard non polar33892256
N-Acetylserotonin glucuronide,3TMS,isomer #9CC(=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=C123662.9Semi standard non polar33892256
N-Acetylserotonin glucuronide,4TMS,isomer #1CC(=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=C123577.0Semi standard non polar33892256
N-Acetylserotonin glucuronide,4TMS,isomer #10CC(=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)C3607.9Semi standard non polar33892256
N-Acetylserotonin glucuronide,4TMS,isomer #11CC(=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)C3516.6Semi standard non polar33892256
N-Acetylserotonin glucuronide,4TMS,isomer #12CC(=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=C123569.8Semi standard non polar33892256
N-Acetylserotonin glucuronide,4TMS,isomer #13CC(=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)C3542.0Semi standard non polar33892256
N-Acetylserotonin glucuronide,4TMS,isomer #14CC(=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)C3602.5Semi standard non polar33892256
N-Acetylserotonin glucuronide,4TMS,isomer #15CC(=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)C3564.1Semi standard non polar33892256
N-Acetylserotonin glucuronide,4TMS,isomer #2CC(=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)C3526.0Semi standard non polar33892256
N-Acetylserotonin glucuronide,4TMS,isomer #3CC(=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=C123588.0Semi standard non polar33892256
N-Acetylserotonin glucuronide,4TMS,isomer #4CC(=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)C3534.1Semi standard non polar33892256
N-Acetylserotonin glucuronide,4TMS,isomer #5CC(=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=C123606.2Semi standard non polar33892256
N-Acetylserotonin glucuronide,4TMS,isomer #6CC(=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)C3560.0Semi standard non polar33892256
N-Acetylserotonin glucuronide,4TMS,isomer #7CC(=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)C3566.4Semi standard non polar33892256
N-Acetylserotonin glucuronide,4TMS,isomer #8CC(=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=C123645.9Semi standard non polar33892256
N-Acetylserotonin glucuronide,4TMS,isomer #9CC(=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)C3603.7Semi standard non polar33892256
N-Acetylserotonin glucuronide,5TMS,isomer #1CC(=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)C3546.3Semi standard non polar33892256
N-Acetylserotonin glucuronide,5TMS,isomer #1CC(=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)C3427.4Standard non polar33892256
N-Acetylserotonin glucuronide,5TMS,isomer #1CC(=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)C3800.0Standard polar33892256
N-Acetylserotonin glucuronide,5TMS,isomer #2CC(=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=C123598.7Semi standard non polar33892256
N-Acetylserotonin glucuronide,5TMS,isomer #2CC(=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=C123321.5Standard non polar33892256
N-Acetylserotonin glucuronide,5TMS,isomer #2CC(=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=C123829.2Standard polar33892256
N-Acetylserotonin glucuronide,5TMS,isomer #3CC(=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)C3549.4Semi standard non polar33892256
N-Acetylserotonin glucuronide,5TMS,isomer #3CC(=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)C3444.5Standard non polar33892256
N-Acetylserotonin glucuronide,5TMS,isomer #3CC(=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)C4011.8Standard polar33892256
N-Acetylserotonin glucuronide,5TMS,isomer #4CC(=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)C3565.9Semi standard non polar33892256
N-Acetylserotonin glucuronide,5TMS,isomer #4CC(=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)C3489.1Standard non polar33892256
N-Acetylserotonin glucuronide,5TMS,isomer #4CC(=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)C4058.2Standard polar33892256
N-Acetylserotonin glucuronide,5TMS,isomer #5CC(=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)C3604.9Semi standard non polar33892256
N-Acetylserotonin glucuronide,5TMS,isomer #5CC(=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)C3408.2Standard non polar33892256
N-Acetylserotonin glucuronide,5TMS,isomer #5CC(=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)C3978.3Standard polar33892256
N-Acetylserotonin glucuronide,5TMS,isomer #6CC(=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)C3541.1Semi standard non polar33892256
N-Acetylserotonin glucuronide,5TMS,isomer #6CC(=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)C3435.4Standard non polar33892256
N-Acetylserotonin glucuronide,5TMS,isomer #6CC(=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)C4020.6Standard polar33892256
N-Acetylserotonin glucuronide,6TMS,isomer #1CC(=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)C3571.6Semi standard non polar33892256
N-Acetylserotonin glucuronide,6TMS,isomer #1CC(=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)C3411.0Standard non polar33892256
N-Acetylserotonin glucuronide,6TMS,isomer #1CC(=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)C3726.0Standard polar33892256
N-Acetylserotonin glucuronide,1TBDMS,isomer #1CC(=O)NCCC1=C[NH]C2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C=C124002.6Semi standard non polar33892256
N-Acetylserotonin glucuronide,1TBDMS,isomer #2CC(=O)NCCC1=C[NH]C2=CC=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C=C124020.1Semi standard non polar33892256
N-Acetylserotonin glucuronide,1TBDMS,isomer #3CC(=O)NCCC1=C[NH]C2=CC=C(OC3OC(C(=O)O)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C=C124025.4Semi standard non polar33892256
N-Acetylserotonin glucuronide,1TBDMS,isomer #4CC(=O)NCCC1=C[NH]C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C=C124009.6Semi standard non polar33892256
N-Acetylserotonin glucuronide,1TBDMS,isomer #5CC(=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)C3996.7Semi standard non polar33892256
N-Acetylserotonin glucuronide,1TBDMS,isomer #6CC(=O)NCCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(OC3OC(C(=O)O)C(O)C(O)C3O)C=C124102.2Semi standard non polar33892256
N-Acetylserotonin glucuronide,2TBDMS,isomer #1CC(=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=C124167.8Semi standard non polar33892256
N-Acetylserotonin glucuronide,2TBDMS,isomer #10CC(=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=C124176.9Semi standard non polar33892256
N-Acetylserotonin glucuronide,2TBDMS,isomer #11CC(=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)C4128.1Semi standard non polar33892256
N-Acetylserotonin glucuronide,2TBDMS,isomer #12CC(=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=C124250.1Semi standard non polar33892256
N-Acetylserotonin glucuronide,2TBDMS,isomer #13CC(=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)C4092.2Semi standard non polar33892256
N-Acetylserotonin glucuronide,2TBDMS,isomer #14CC(=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=C124206.5Semi standard non polar33892256
N-Acetylserotonin glucuronide,2TBDMS,isomer #15CC(=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)C4190.4Semi standard non polar33892256
N-Acetylserotonin glucuronide,2TBDMS,isomer #2CC(=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=C124196.9Semi standard non polar33892256
N-Acetylserotonin glucuronide,2TBDMS,isomer #3CC(=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=C124198.5Semi standard non polar33892256
N-Acetylserotonin glucuronide,2TBDMS,isomer #4CC(=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)C4115.8Semi standard non polar33892256
N-Acetylserotonin glucuronide,2TBDMS,isomer #5CC(=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=C124229.6Semi standard non polar33892256
N-Acetylserotonin glucuronide,2TBDMS,isomer #6CC(=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=C124163.0Semi standard non polar33892256
N-Acetylserotonin glucuronide,2TBDMS,isomer #7CC(=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=C124208.5Semi standard non polar33892256
N-Acetylserotonin glucuronide,2TBDMS,isomer #8CC(=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)C4123.4Semi standard non polar33892256
N-Acetylserotonin glucuronide,2TBDMS,isomer #9CC(=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=C124243.5Semi standard non polar33892256
N-Acetylserotonin glucuronide,3TBDMS,isomer #1CC(=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=C124354.7Semi standard non polar33892256
N-Acetylserotonin glucuronide,3TBDMS,isomer #10CC(=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)C4277.1Semi standard non polar33892256
N-Acetylserotonin glucuronide,3TBDMS,isomer #11CC(=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=C124358.9Semi standard non polar33892256
N-Acetylserotonin glucuronide,3TBDMS,isomer #12CC(=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)C4221.5Semi standard non polar33892256
N-Acetylserotonin glucuronide,3TBDMS,isomer #13CC(=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=C124326.3Semi standard non polar33892256
N-Acetylserotonin glucuronide,3TBDMS,isomer #14CC(=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)C4286.6Semi standard non polar33892256
N-Acetylserotonin glucuronide,3TBDMS,isomer #15CC(=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=C124396.2Semi standard non polar33892256
N-Acetylserotonin glucuronide,3TBDMS,isomer #16CC(=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)C4287.4Semi standard non polar33892256
N-Acetylserotonin glucuronide,3TBDMS,isomer #17CC(=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)C4241.8Semi standard non polar33892256
N-Acetylserotonin glucuronide,3TBDMS,isomer #18CC(=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=C124335.9Semi standard non polar33892256
N-Acetylserotonin glucuronide,3TBDMS,isomer #19CC(=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)C4289.2Semi standard non polar33892256
N-Acetylserotonin glucuronide,3TBDMS,isomer #2CC(=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=C124380.2Semi standard non polar33892256
N-Acetylserotonin glucuronide,3TBDMS,isomer #20CC(=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)C4245.5Semi standard non polar33892256
N-Acetylserotonin glucuronide,3TBDMS,isomer #3CC(=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)C4235.1Semi standard non polar33892256
N-Acetylserotonin glucuronide,3TBDMS,isomer #4CC(=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=C124329.6Semi standard non polar33892256
N-Acetylserotonin glucuronide,3TBDMS,isomer #5CC(=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=C124391.9Semi standard non polar33892256
N-Acetylserotonin glucuronide,3TBDMS,isomer #6CC(=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)C4267.3Semi standard non polar33892256
N-Acetylserotonin glucuronide,3TBDMS,isomer #7CC(=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=C124371.5Semi standard non polar33892256
N-Acetylserotonin glucuronide,3TBDMS,isomer #8CC(=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)C4277.4Semi standard non polar33892256
N-Acetylserotonin glucuronide,3TBDMS,isomer #9CC(=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=C124375.7Semi standard non polar33892256
N-Acetylserotonin glucuronide,4TBDMS,isomer #1CC(=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=C124520.6Semi standard non polar33892256
N-Acetylserotonin glucuronide,4TBDMS,isomer #10CC(=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)C4419.0Semi standard non polar33892256
N-Acetylserotonin glucuronide,4TBDMS,isomer #11CC(=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)C4377.6Semi standard non polar33892256
N-Acetylserotonin glucuronide,4TBDMS,isomer #12CC(=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=C124442.2Semi standard non polar33892256
N-Acetylserotonin glucuronide,4TBDMS,isomer #13CC(=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)C4363.1Semi standard non polar33892256
N-Acetylserotonin glucuronide,4TBDMS,isomer #14CC(=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)C4428.2Semi standard non polar33892256
N-Acetylserotonin glucuronide,4TBDMS,isomer #15CC(=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)C4384.9Semi standard non polar33892256
N-Acetylserotonin glucuronide,4TBDMS,isomer #2CC(=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)C4364.1Semi standard non polar33892256
N-Acetylserotonin glucuronide,4TBDMS,isomer #3CC(=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=C124443.4Semi standard non polar33892256
N-Acetylserotonin glucuronide,4TBDMS,isomer #4CC(=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)C4399.3Semi standard non polar33892256
N-Acetylserotonin glucuronide,4TBDMS,isomer #5CC(=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=C124476.5Semi standard non polar33892256
N-Acetylserotonin glucuronide,4TBDMS,isomer #6CC(=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)C4370.3Semi standard non polar33892256
N-Acetylserotonin glucuronide,4TBDMS,isomer #7CC(=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)C4430.4Semi standard non polar33892256
N-Acetylserotonin glucuronide,4TBDMS,isomer #8CC(=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=C124493.9Semi standard non polar33892256
N-Acetylserotonin glucuronide,4TBDMS,isomer #9CC(=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)C4408.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetylserotonin glucuronide GC-MS (Non-derivatized) - 70eV, Positivesplash10-056r-9065000000-6bfe6a15b0c7367847bc2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetylserotonin glucuronide GC-MS (4 TMS) - 70eV, Positivesplash10-014i-5011039000-656e098bf37022f506a52017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 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 - N-Acetylserotonin glucuronide 10V, Positive-QTOFsplash10-0fvs-0259000000-0b61cb9d1692a3d3f8bb2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetylserotonin glucuronide 20V, Positive-QTOFsplash10-004i-0932000000-2784adaaece7021978002017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetylserotonin glucuronide 40V, Positive-QTOFsplash10-01tc-2910000000-8d611bf7824e228a9b7c2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetylserotonin glucuronide 10V, Negative-QTOFsplash10-00kg-1249000000-289b93c478ed0e26ce4f2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetylserotonin glucuronide 20V, Negative-QTOFsplash10-014i-6898000000-4c7fbd985c4a65dba6722017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetylserotonin glucuronide 40V, Negative-QTOFsplash10-0aor-9240000000-7d721a9abf186e9d7a092017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetylserotonin glucuronide 10V, Positive-QTOFsplash10-0002-0019000000-4debe187ec24a63704612021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetylserotonin glucuronide 20V, Positive-QTOFsplash10-000i-0219000000-6256d5f9beaf4108c2dd2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetylserotonin glucuronide 40V, Positive-QTOFsplash10-06tf-1920000000-668d859ea104d79fe23d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetylserotonin glucuronide 10V, Negative-QTOFsplash10-0006-2109000000-bd52bd57686e3941a9ed2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetylserotonin glucuronide 20V, Negative-QTOFsplash10-052f-6419000000-0b7be079380088cf2b8a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetylserotonin glucuronide 40V, Negative-QTOFsplash10-0a4l-9652000000-82e2062fe354e31d48e22021-10-12Wishart 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 Compound45479483
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