Metabolite N-Acetyl-5-hydroxytryptamine glucuronide

Name

N-Acetyl-5-hydroxytryptamine glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 394.3759
Monoisotopic: 394.13761569

Chemical Formula

C₁₈H₂₂N₂O₈

InChI Key

DRKQFNYKSNWOTC-PDHYLSHYSA-N

InChI

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)/t13-,14-,15+,16-,18?/m0/s1

IUPAC Name

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

SMILES

CC(=O)NCCC1=CNC2=C1C=C(OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C=C2

Reactions

Melatonin

N-Acetyl-5-hydroxytryptamine
- N-Acetyl-5-hydroxytryptamine
  
  N-Acetyl-5-hydroxytryptamine sulfate
- N-Acetyl-5-hydroxytryptamine
  
  N-Acetyl-5-hydroxytryptamine glucuronide

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00kr-0029000000-df2372eff49901928dc6
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-1319000000-826f72771aa8bfce06a9
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00ku-3139000000-30ce758ec2d8a5df3ee7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4l-9000000000-d043caa7ce110ff6a4bc
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-2964000000-65175df91a3b7111474b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4l-4931000000-f39726e349c9efe77b37

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	181.99245	predicted	DeepCCS 1.0 (2019)
[M+H]+	184.38802	predicted	DeepCCS 1.0 (2019)
[M+Na]+	191.13234	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	4.89 mg/mL	ALOGPS
logP	-0.15	ALOGPS
logP	-0.95	Chemaxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	3.32	Chemaxon
pKa (Strongest Basic)	-1.6	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	38.49 Å³	Chemaxon
Number of Rings	3	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite N-Acetyl-5-hydroxytryptamine glucuronide

Structure for N-Acetyl-5-hydroxytryptamine glucuronide

Collision Cross Sections (CCS)