Difference between revisions of "Ec-26 005670"

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(Created page with "Category:Metabolite == Metabolite [http://metacyc.org/META/NEW-IMAGE?object=2-ACETO-2-HYDROXY-BUTYRATE 2-ACETO-2-HYDROXY-BUTYRATE] == * smiles: ** CCC(O)(C(=O)[O-])C(C)=O...")
 
(Created page with "Category:Metabolite == Metabolite [http://metacyc.org/META/NEW-IMAGE?object=CPD-2742 CPD-2742] == * smiles: ** C1(=O)(CC[CH](N(C)1)C2(C=NC=CC=2)) * inchi key: ** InChIKey=...")
Line 1: Line 1:
 
[[Category:Metabolite]]
 
[[Category:Metabolite]]
−
== Metabolite [http://metacyc.org/META/NEW-IMAGE?object=2-ACETO-2-HYDROXY-BUTYRATE 2-ACETO-2-HYDROXY-BUTYRATE] ==
+
== Metabolite [http://metacyc.org/META/NEW-IMAGE?object=CPD-2742 CPD-2742] ==
 
* smiles:
 
* smiles:
−
** CCC(O)(C(=O)[O-])C(C)=O
+
** C1(=O)(CC[CH](N(C)1)C2(C=NC=CC=2))
 
* inchi key:
 
* inchi key:
−
** InChIKey=VUQLHQFKACOHNZ-LURJTMIESA-M
+
** InChIKey=UIKROCXWUNQSPJ-VIFPVBQESA-N
 
* common name:
 
* common name:
−
** (S)-2-aceto-2-hydroxybutanoate
+
** cotinine
 
* molecular weight:
 
* molecular weight:
−
** 145.135    
+
** 176.218    
 
* Synonym(s):
 
* Synonym(s):
−
** (S)-2-aceto-2-hydroxy-butyrate
 
−
** (S)-2-hydroxy-2-ethyl-3-oxobutanoate
 
  
 
== Reaction(s) known to consume the compound ==
 
== Reaction(s) known to consume the compound ==
−
* [[ACETOOHBUTREDUCTOISOM-RXN]]
+
* [[RXN66-169]]
 +
* [[RXN66-161]]
 +
* [[RXN66-163]]
 
== Reaction(s) known to produce the compound ==
 
== Reaction(s) known to produce the compound ==
−
* [[ACETOOHBUTSYN-RXN]]
 
 
== Reaction(s) of unknown directionality ==
 
== Reaction(s) of unknown directionality ==
 
== External links  ==
 
== External links  ==
−
* CAS : 3142-65-2
 
 
* PUBCHEM:
 
* PUBCHEM:
−
** [http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?cid=21145135 21145135]
+
** [http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?cid=854019 854019]
−
* HMDB : HMDB06900
+
−
* LIGAND-CPD:
+
−
** [http://www.genome.jp/dbget-bin/www_bget?C06006 C06006]
+
 
* CHEMSPIDER:
 
* CHEMSPIDER:
−
** [http://www.chemspider.com/Chemical-Structure.10607847.html 10607847]
+
** [http://www.chemspider.com/Chemical-Structure.746405.html 746405]
 
* CHEBI:
 
* CHEBI:
−
** [http://www.ebi.ac.uk/chebi/searchId.do?chebiId=49256 49256]
+
** [http://www.ebi.ac.uk/chebi/searchId.do?chebiId=68641 68641]
−
* BIGG : 35632
+
* METABOLIGHTS : MTBLC68641
−
{{#set: smiles=CCC(O)(C(=O)[O-])C(C)=O}}
+
* HMDB : HMDB01046
−
{{#set: inchi key=InChIKey=VUQLHQFKACOHNZ-LURJTMIESA-M}}
+
{{#set: smiles=C1(=O)(CC[CH](N(C)1)C2(C=NC=CC=2))}}
−
{{#set: common name=(S)-2-aceto-2-hydroxybutanoate}}
+
{{#set: inchi key=InChIKey=UIKROCXWUNQSPJ-VIFPVBQESA-N}}
−
{{#set: molecular weight=145.135   }}
+
{{#set: common name=cotinine}}
−
{{#set: common name=(S)-2-aceto-2-hydroxy-butyrate|(S)-2-hydroxy-2-ethyl-3-oxobutanoate}}
+
{{#set: molecular weight=176.218   }}
−
{{#set: consumed by=ACETOOHBUTREDUCTOISOM-RXN}}
+
{{#set: consumed by=RXN66-169|RXN66-161|RXN66-163}}
−
{{#set: produced by=ACETOOHBUTSYN-RXN}}
+

Revision as of 21:28, 17 March 2018

Metabolite CPD-2742

  • smiles:
    • C1(=O)(CC[CH](N(C)1)C2(C=NC=CC=2))
  • inchi key:
    • InChIKey=UIKROCXWUNQSPJ-VIFPVBQESA-N
  • common name:
    • cotinine
  • molecular weight:
    • 176.218
  • Synonym(s):

Reaction(s) known to consume the compound

Reaction(s) known to produce the compound

Reaction(s) of unknown directionality

External links

  • PUBCHEM:
  • CHEMSPIDER:
  • CHEBI:
  • METABOLIGHTS : MTBLC68641
  • HMDB : HMDB01046
"C1(=O)(CC[CH](N(C)1)C2(C=NC=CC=2))" cannot be used as a page name in this wiki.



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