Difference between revisions of "PRENAL"

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(Created page with "Category:Metabolite == Metabolite [http://metacyc.org/META/NEW-IMAGE?object=CPD-8653 CPD-8653] == * smiles: ** C(=[N+]1(C(C([O-])=O)CC2(=C1C=C(O)C(O)=C2)))C=C3(C=C(C(=O)[O...")
(Created page with "Category:Metabolite == Metabolite [http://metacyc.org/META/NEW-IMAGE?object=PRENAL PRENAL] == * smiles: ** CC(=CC=O)C * common name: ** 3-methyl-2-butenal * inchi key: **...")
 
(2 intermediate revisions by the same user not shown)
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[[Category:Metabolite]]
 
[[Category:Metabolite]]
−
== Metabolite [http://metacyc.org/META/NEW-IMAGE?object=CPD-8653 CPD-8653] ==
+
== Metabolite [http://metacyc.org/META/NEW-IMAGE?object=PRENAL PRENAL] ==
 
* smiles:
 
* smiles:
−
** C(=[N+]1(C(C([O-])=O)CC2(=C1C=C(O)C(O)=C2)))C=C3(C=C(C(=O)[O-])NC(C([O-])=O)C3)
+
** CC(=CC=O)C
−
* inchi key:
+
−
** InChIKey=XHJKHSXHWJCBLX-AAEUAGOBSA-L
+
 
* common name:
 
* common name:
−
** betanidin
+
** 3-methyl-2-butenal
 +
* inchi key:
 +
** InChIKey=SEPQTYODOKLVSB-UHFFFAOYSA-N
 
* molecular weight:
 
* molecular weight:
−
** 386.317    
+
** 84.118    
 
* Synonym(s):
 
* Synonym(s):
−
** betanidin radical
+
** 3-methylbut-2-enal
−
** 2,6-Pyridinedicarboxylic acid
+
** 3,3-dimethyl-acrylaldehyde
 +
** prenal
 +
** 3-methylcrotonaldehyde
  
 
== Reaction(s) known to consume the compound ==
 
== Reaction(s) known to consume the compound ==
−
* [[RXN-8635]]
 
 
== Reaction(s) known to produce the compound ==
 
== Reaction(s) known to produce the compound ==
 +
* [[1.8.3.5-RXN]]
 +
* [[RXN-11989]]
 
== Reaction(s) of unknown directionality ==
 
== Reaction(s) of unknown directionality ==
 
== External links  ==
 
== External links  ==
−
* DRUGBANK : DB00217
 
 
* PUBCHEM:
 
* PUBCHEM:
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** [http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?cid=25245506 25245506]
+
** [http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?cid=61020 61020]
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* CHEBI:
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* HMDB : HMDB12157
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** [http://www.ebi.ac.uk/chebi/searchId.do?chebiId=3079 3079]
+
 
* LIGAND-CPD:
 
* LIGAND-CPD:
−
** [http://www.genome.jp/dbget-bin/www_bget?C08539 C08539]
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** [http://www.genome.jp/dbget-bin/www_bget?C07330 C07330]
−
* HMDB : HMDB29407
+
* CHEMSPIDER:
−
{{#set: smiles=C(=[N+]1(C(C([O-])=O)CC2(=C1C=C(O)C(O)=C2)))C=C3(C=C(C(=O)[O-])NC(C([O-])=O)C3)}}
+
** [http://www.chemspider.com/Chemical-Structure.10820046.html 10820046]
−
{{#set: inchi key=InChIKey=XHJKHSXHWJCBLX-AAEUAGOBSA-L}}
+
* CHEBI:
−
{{#set: common name=betanidin}}
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** [http://www.ebi.ac.uk/chebi/searchId.do?chebiId=15825 15825]
−
{{#set: molecular weight=386.317   }}
+
* METABOLIGHTS : MTBLC15825
−
{{#set: common name=betanidin radical|2,6-Pyridinedicarboxylic acid}}
+
{{#set: smiles=CC(=CC=O)C}}
−
{{#set: consumed by=RXN-8635}}
+
{{#set: common name=3-methyl-2-butenal}}
 +
{{#set: inchi key=InChIKey=SEPQTYODOKLVSB-UHFFFAOYSA-N}}
 +
{{#set: molecular weight=84.118   }}
 +
{{#set: common name=3-methylbut-2-enal|3,3-dimethyl-acrylaldehyde|prenal|3-methylcrotonaldehyde}}
 +
{{#set: produced by=1.8.3.5-RXN|RXN-11989}}

Latest revision as of 21:17, 21 March 2018

Metabolite PRENAL

  • smiles:
    • CC(=CC=O)C
  • common name:
    • 3-methyl-2-butenal
  • inchi key:
    • InChIKey=SEPQTYODOKLVSB-UHFFFAOYSA-N
  • molecular weight:
    • 84.118
  • Synonym(s):
    • 3-methylbut-2-enal
    • 3,3-dimethyl-acrylaldehyde
    • prenal
    • 3-methylcrotonaldehyde

Reaction(s) known to consume the compound

Reaction(s) known to produce the compound

Reaction(s) of unknown directionality

External links




Retrieved from "http://gem-aureme.irisa.fr/tisogem/index.php?title=PRENAL&oldid=47516"