Difference between revisions of "CPD0-1445"

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(Created page with "Category:metabolite == Metabolite CIS-ACONITATE == * common-name: ** cis-aconitate * smiles: ** c([o-])(=o)c(=cc(=o)[o-])cc(=o)[o-] * inchi-key: ** gtzcvfvgugfeme-iwqzzhsr...")
(Created page with "Category:metabolite == Metabolite CPD-30 == * common-name: ** 4-acetamidobutanal * smiles: ** cc(nccc[ch]=o)=o * inchi-key: ** ddslgzoyepkpsj-uhfffaoysa-n * molecular-weig...")
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[[Category:metabolite]]
 
[[Category:metabolite]]
== Metabolite CIS-ACONITATE ==
+
== Metabolite CPD-30 ==
 
* common-name:
 
* common-name:
** cis-aconitate
+
** 4-acetamidobutanal
 
* smiles:
 
* smiles:
** c([o-])(=o)c(=cc(=o)[o-])cc(=o)[o-]
+
** cc(nccc[ch]=o)=o
 
* inchi-key:
 
* inchi-key:
** gtzcvfvgugfeme-iwqzzhsrsa-k
+
** ddslgzoyepkpsj-uhfffaoysa-n
 
* molecular-weight:
 
* molecular-weight:
** 171.086
+
** 129.158
 
== Reaction(s) known to consume the compound ==
 
== Reaction(s) known to consume the compound ==
* [[ACONITATEDEHYDR-RXN]]
+
* [[RXN-37]]
* [[ACONITATEHYDR-RXN]]
 
 
== Reaction(s) known to produce the compound ==
 
== Reaction(s) known to produce the compound ==
* [[ACONITATEDEHYDR-RXN]]
+
* [[RXN-1]]
* [[ACONITATEHYDR-RXN]]
 
 
== Reaction(s) of unknown directionality ==
 
== Reaction(s) of unknown directionality ==
{{#set: common-name=cis-aconitate}}
+
{{#set: common-name=4-acetamidobutanal}}
{{#set: inchi-key=inchikey=gtzcvfvgugfeme-iwqzzhsrsa-k}}
+
{{#set: inchi-key=inchikey=ddslgzoyepkpsj-uhfffaoysa-n}}
{{#set: molecular-weight=171.086}}
+
{{#set: molecular-weight=129.158}}

Revision as of 11:14, 15 January 2021

Metabolite CPD-30

  • common-name:
    • 4-acetamidobutanal
  • smiles:
    • cc(nccc[ch]=o)=o
  • inchi-key:
    • ddslgzoyepkpsj-uhfffaoysa-n
  • molecular-weight:
    • 129.158

Reaction(s) known to consume the compound

Reaction(s) known to produce the compound

Reaction(s) of unknown directionality