ChemFOnt: Showing chemical card for N-Acetylserotonin glucuronide (CFc000041263)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:43:11 UTC

Chemfont ID

CFc000041263

Molecule Identification

Common Name

N-Acetylserotonin glucuronide

Definition

731

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₈H₂₂N₂O₈

Average Molecular Weight

394.3759

Monoisotopic Molecular Weight

394.13761569

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

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

InChI Key

DRKQFNYKSNWOTC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

a small molecule (CPD-12016 )

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060833)

Organ

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

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060833)

Cellular substructure

Cytoplasm (HMDB: HMDB0060833)

Source

Endogenous

Endogenous (HMDB: HMDB0060833)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	4.89 g/L	ALOGPS
logP	-0.15	ALOGPS
logP	-0.95	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	3.32	ChemAxon
pKa (Strongest Basic)	-0.94	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	161.34 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	93.81 m³·mol⁻¹	ChemAxon
Polarizability	38.85 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0060833

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

45479483

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for N-Acetylserotonin glucuronide (CFc000041263)

MOL for CFc000041263 (N-Acetylserotonin glucuronide)

3D MOL for CFc000041263 (N-Acetylserotonin glucuronide)

3D SDF for CFc000041263 (N-Acetylserotonin glucuronide)

3D-SDF for CFc000041263 (N-Acetylserotonin glucuronide)

PDB for CFc000041263 (N-Acetylserotonin glucuronide)

3D PDB for CFc000041263 (N-Acetylserotonin glucuronide)

SMILES for CFc000041263 (N-Acetylserotonin glucuronide)

INCHI for CFc000041263 (N-Acetylserotonin glucuronide)

Structure for CFc000041263 (N-Acetylserotonin glucuronide)

3D Structure for CFc000041263 (N-Acetylserotonin glucuronide)