Metabolite N-Acetyl-5-hydroxytryptamine

Name
N-Acetyl-5-hydroxytryptamine
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 218.2518
Monoisotopic: 218.105527702
Chemical Formula
C12H14N2O2
InChI Key
MVAWJSIDNICKHF-UHFFFAOYSA-N
InChI
InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15)
IUPAC Name
N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]acetamide
SMILES
CC(=O)NCCC1=CNC2=C1C=C(O)C=C2
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)GC-MSsplash10-0f6x-0692000000-96e09fa6d98b96bcf1e4
GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)GC-MSsplash10-0fsm-0950000000-1bfd0dec31c3cbabefdd
GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)GC-MSsplash10-0udl-0495000000-4408ea40213cdc89bf39
GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)GC-MSsplash10-0159-0690000000-15c09141663fccc3546f
GC-MS Spectrum - GC-MS (3 TMS)GC-MSsplash10-0f6x-1592000000-742cca756ead51503626
GC-MS Spectrum - GC-MS (2 TMS)GC-MSsplash10-0f6x-2695000000-c377bb4d833e7c3880da
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0097-5910000000-ceaf51e6bbefe5537258
GC-MS Spectrum - GC-MSGC-MSsplash10-0f6x-1592000000-742cca756ead51503626
GC-MS Spectrum - GC-MSGC-MSsplash10-0f6x-2695000000-c377bb4d833e7c3880da
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-0f6x-0692000000-60b556c70b30588d69f4
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-0f6x-0595000000-687eb11cf30796ac9321
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-0159-0590000000-3fa8283c51c6d0bcbb54
MS/MS Spectrum - Quattro_QQQ 10V, PositiveLC-MS/MSsplash10-03di-0920000000-9c0d187c13aabfa510d9
MS/MS Spectrum - Quattro_QQQ 25V, PositiveLC-MS/MSsplash10-03di-0900000000-025ebd6d665bfe7141d3
MS/MS Spectrum - Quattro_QQQ 40V, PositiveLC-MS/MSsplash10-014i-1900000000-cdac2a24252af2ce8c65
LC-MS/MS Spectrum - LC-ESI-qTof , PositiveLC-MS/MSsplash10-03yi-2900000000-4fc1ad68abd1d2588527
MS/MS Spectrum - , negativeLC-MS/MSsplash10-0aor-3890000000-f3ae8731ba8f76a62c23
MS/MS Spectrum - , positiveLC-MS/MSsplash10-03yi-2900000000-4fc1ad68abd1d2588527
MS/MS Spectrum - , positiveLC-MS/MSsplash10-03di-0900000000-73493993faa05c0e2d48
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-02t9-0890000000-71eeb612bedde2cb25b9
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-5910000000-593232ea2b3b4b565d0c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0910000000-d0d5cdd9c8134973751d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-052f-9000000000-3002b71637b728cbebee
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-052f-8900000000-d35d7d4bf66365f47bea
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-01po-0900000000-cc9ede9db0529f0a7b7d
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0390000000-92674f2251a4ab8f1ef2
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0aor-9060000000-e88773909facc14d659f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0910000000-f6e9ba4cac3e5ccc8f7c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4l-9000000000-40034ab91dd039ae0572
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-01po-0900000000-a7f10f99eb2e7a652ffb
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-052f-9600000000-7ab34fbde3be5a02329d
1H NMR Spectrum1D NMRNot Applicable
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
[1H,13C] 2D NMR Spectrum2D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-152.2993268
predicted
DarkChem Lite v0.1.0
[M-H]-154.8469268
predicted
DarkChem Lite v0.1.0
[M-H]-144.96516
predicted
DeepCCS 1.0 (2019)
[M-H]-152.2993268
predicted
DarkChem Lite v0.1.0
[M-H]-154.8469268
predicted
DarkChem Lite v0.1.0
[M-H]-144.96516
predicted
DeepCCS 1.0 (2019)
[M+H]+152.8001268
predicted
DarkChem Lite v0.1.0
[M+H]+155.2822268
predicted
DarkChem Lite v0.1.0
[M+H]+147.32318
predicted
DeepCCS 1.0 (2019)
[M+H]+152.8001268
predicted
DarkChem Lite v0.1.0
[M+H]+155.2822268
predicted
DarkChem Lite v0.1.0
[M+H]+147.32318
predicted
DeepCCS 1.0 (2019)
[M+Na]+152.3803268
predicted
DarkChem Lite v0.1.0
[M+Na]+155.0459268
predicted
DarkChem Lite v0.1.0
[M+Na]+154.72545
predicted
DeepCCS 1.0 (2019)
[M+Na]+152.3803268
predicted
DarkChem Lite v0.1.0
[M+Na]+155.0459268
predicted
DarkChem Lite v0.1.0
[M+Na]+154.72545
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0001238
KEGG Compound
C00978
ChemSpider
879
BindingDB
29612
ChEBI
17697
ChEMBL
CHEMBL33103
ZINC
ZINC000000066104
PharmGKB
PA140222717
PDBe Ligand
ASE
Wikipedia
N-Acetylserotonin
Predicted Properties
PropertyValueSource
Water Solubility0.569 mg/mLALOGPS
logP0.98ALOGPS
logP1Chemaxon
logS-2.6ALOGPS
pKa (Strongest Acidic)9.56Chemaxon
pKa (Strongest Basic)-1.6Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area65.12 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity61.8 m3·mol-1Chemaxon
Polarizability23.59 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon