Difference between revisions of "12-BIS4-HYDROXY-3-METHOXYPHENYLETHYLE"

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(Created page with "Category:Metabolite == Metabolite [http://metacyc.org/META/NEW-IMAGE?object=CPD-294 CPD-294] == * smiles: ** C(=CC(=O)[O-])C(=O)CC([O-])=O * inchi key: ** InChIKey=SOXXPQL...")
(Created page with "Category:Metabolite == Metabolite [http://metacyc.org/META/NEW-IMAGE?object=CPD-2751 CPD-2751] == * smiles: ** C1(=O)(CCC(O)(N(C)1)C2(=CN=CC=C2)) * inchi key: ** InChIKey=...")
Line 1: Line 1:
 
[[Category:Metabolite]]
 
[[Category:Metabolite]]
−
== Metabolite [http://metacyc.org/META/NEW-IMAGE?object=CPD-294 CPD-294] ==
+
== Metabolite [http://metacyc.org/META/NEW-IMAGE?object=CPD-2751 CPD-2751] ==
 
* smiles:
 
* smiles:
−
** C(=CC(=O)[O-])C(=O)CC([O-])=O
+
** C1(=O)(CCC(O)(N(C)1)C2(=CN=CC=C2))
 
* inchi key:
 
* inchi key:
−
** InChIKey=SOXXPQLIZIPMIZ-UPHRSURJSA-L
+
** InChIKey=BBNHNZGTKSWIHD-SNVBAGLBSA-N
 
* common name:
 
* common name:
−
** 2-maleylacetate
+
** 5'-hydroxycotinine
 
* molecular weight:
 
* molecular weight:
−
** 156.095    
+
** 192.217    
 
* Synonym(s):
 
* Synonym(s):
−
** 4-oxohex-2-enedioate
+
** allohydroxycotinine
−
** maleylacetate
+
−
** (2Z)-4-oxohex-2-enedioate
+
  
 
== Reaction(s) known to consume the compound ==
 
== Reaction(s) known to consume the compound ==
 
== Reaction(s) known to produce the compound ==
 
== Reaction(s) known to produce the compound ==
−
* [[RXN-9868]]
+
* [[RXN66-163]]
−
* [[CARBOXYMETHYLENEBUTENOLIDASE-RXN]]
+
 
== Reaction(s) of unknown directionality ==
 
== Reaction(s) of unknown directionality ==
−
* [[RXN-9922]]
 
 
== External links  ==
 
== External links  ==
 
* PUBCHEM:
 
* PUBCHEM:
−
** [http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?cid=9543165 9543165]
+
** [http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?cid=9815515 9815515]
 
* CHEMSPIDER:
 
* CHEMSPIDER:
−
** [http://www.chemspider.com/Chemical-Structure.7822138.html 7822138]
+
** [http://www.chemspider.com/Chemical-Structure.7991265.html 7991265]
−
* UM-BBD-CPD : c0099
+
* HMDB : HMDB01427
−
* CHEBI:
+
{{#set: smiles=C1(=O)(CCC(O)(N(C)1)C2(=CN=CC=C2))}}
−
** [http://www.ebi.ac.uk/chebi/searchId.do?chebiId=16468 16468]
+
{{#set: inchi key=InChIKey=BBNHNZGTKSWIHD-SNVBAGLBSA-N}}
−
* LIGAND-CPD:
+
{{#set: common name=5'-hydroxycotinine}}
−
** [http://www.genome.jp/dbget-bin/www_bget?C02222 C02222]
+
{{#set: molecular weight=192.217   }}
−
{{#set: smiles=C(=CC(=O)[O-])C(=O)CC([O-])=O}}
+
{{#set: common name=allohydroxycotinine}}
−
{{#set: inchi key=InChIKey=SOXXPQLIZIPMIZ-UPHRSURJSA-L}}
+
{{#set: produced by=RXN66-163}}
−
{{#set: common name=2-maleylacetate}}
+
−
{{#set: molecular weight=156.095   }}
+
−
{{#set: common name=4-oxohex-2-enedioate|maleylacetate|(2Z)-4-oxohex-2-enedioate}}
+
−
{{#set: produced by=RXN-9868|CARBOXYMETHYLENEBUTENOLIDASE-RXN}}
+
−
{{#set: consumed or produced by=RXN-9922}}
+

Revision as of 18:35, 18 March 2018

Metabolite CPD-2751

  • smiles:
    • C1(=O)(CCC(O)(N(C)1)C2(=CN=CC=C2))
  • inchi key:
    • InChIKey=BBNHNZGTKSWIHD-SNVBAGLBSA-N
  • common name:
    • 5'-hydroxycotinine
  • molecular weight:
    • 192.217
  • Synonym(s):
    • allohydroxycotinine

Reaction(s) known to consume the compound

Reaction(s) known to produce the compound

Reaction(s) of unknown directionality

External links




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