Metabolic Modeling Tutorial
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BioCyc websites down
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Metabolic Modeling Tutorial
discounted EARLY registration ends Dec 31, 2014
BioCyc websites down
12/28 - 12/31
for maintenance.
Metabolic Modeling Tutorial
discounted EARLY registration ends Dec 31, 2014
BioCyc websites down
12/28 - 12/31
for maintenance.
Metabolic Modeling Tutorial
discounted EARLY registration ends Dec 31, 2014
BioCyc websites down
12/28 - 12/31
for maintenance.
Metabolic Modeling Tutorial
discounted EARLY registration ends Dec 31, 2014
BioCyc websites down
12/28 - 12/31
for maintenance.
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MetaCyc Compound: N-acetyl-serotonin sulfate

Synonyms: N-acetyl-5-hydroxytryptamine sulfate

Citations: [Ma05]

Chemical Formula: C12H14N2O5S

Molecular Weight: 298.31 Daltons

Monoisotopic Molecular Weight: 298.0623422603 Daltons

SMILES: CC(=O)NCCC1(=CNC2(=CC=C(OS(O)(=O)=O)C=C12))

InChI: InChI=1S/C12H14N2O5S/c1-8(15)13-5-4-9-7-14-12-3-2-10(6-11(9)12)19-20(16,17)18/h2-3,6-7,14H,4-5H2,1H3,(H,13,15)(H,16,17,18)

InChIKey: InChIKey=UCAJZNVFRVLULS-UHFFFAOYSA-N

Unification Links: HMDB:HMDB60834 , PubChem:45479248

Standard Gibbs Free Energy of Change Formation (ΔfG in kcal/mol): 30.805683 Inferred by computational analysis [Latendresse13]

Reactions known to produce the compound:

melatonin degradation I :
N-acetyl-serotonin + 3'-phosphoadenylyl-sulfate → N-acetyl-serotonin sulfate + adenosine 3',5'-bisphosphate

Credits:
Created 04-Dec-2009 by Fulcher CA , SRI International


References

Latendresse13: Latendresse M. (2013). "Computing Gibbs Free Energy of Compounds and Reactions in MetaCyc."

Ma05: Ma X, Idle JR, Krausz KW, Gonzalez FJ (2005). "Metabolism of melatonin by human cytochromes p450." Drug Metab Dispos 33(4);489-94. PMID: 15616152


Report Errors or Provide Feedback
Please cite the following article in publications resulting from the use of MetaCyc: Caspi et al, Nucleic Acids Research 42:D459-D471 2014
Page generated by SRI International Pathway Tools version 18.5 on Sat Dec 20, 2014, BIOCYC13A.