Difference between revisions of "CPD-6972"

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(Created page with "Category:Metabolite == Metabolite [http://metacyc.org/META/NEW-IMAGE?object=2-OXOBUTANOATE 2-OXOBUTANOATE] == * smiles: ** CCC(=O)C(=O)[O-] * inchi key: ** InChIKey=TYEYBO...")
 
(Created page with "Category:Metabolite == Metabolite [http://metacyc.org/META/NEW-IMAGE?object=CPD-6972 CPD-6972] == * smiles: ** CC(COP([O-])(=O)OP([O-])(=O)OCC3(C(C(C(N2(C=NC1(C(=NC=NC=12)...")
 
(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=2-OXOBUTANOATE 2-OXOBUTANOATE] ==
+
== Metabolite [http://metacyc.org/META/NEW-IMAGE?object=CPD-6972 CPD-6972] ==
 
* smiles:
 
* smiles:
−
** CCC(=O)C(=O)[O-]
+
** CC(COP([O-])(=O)OP([O-])(=O)OCC3(C(C(C(N2(C=NC1(C(=NC=NC=12)N)))O3)O)OP([O-])(=O)[O-]))(C)C(C(NCCC(NCCSC(CCC(C4(C=CC=CC(C([O-])=O)=4))=O)=O)=O)=O)O
 
* inchi key:
 
* inchi key:
−
** InChIKey=TYEYBOSBBBHJIV-UHFFFAOYSA-M
+
** InChIKey=KVAQAPQXOXTRAE-UHFFFAOYSA-I
 
* common name:
 
* common name:
−
** 2-oxobutanoate
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** 4-(2'-carboxyphenyl)-4-oxobutyryl-CoA
 
* molecular weight:
 
* molecular weight:
−
** 101.082    
+
** 966.676    
 
* Synonym(s):
 
* Synonym(s):
−
** 2-oxobutyrate
+
** succinylbenzoyl-CoA
−
** 2-ketobutyrate
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** 2-succinylbenzoyl-CoA
−
** 2-oxobutyric acid
+
** 2-(3'-carboxypropionyl)benzoyl-CoA
−
** α-oxobutyric acid
+
** o-succinylbenzoyl-CoA
−
** α-ketobutyrate
+
−
** α-ketobutyric acid
+
−
** 2-oxo-butyrate
+
−
** 2-keto-butyrate
+
−
** 2-ketobutyric acid
+
−
** a-ketobutyric acid
+
  
 
== Reaction(s) known to consume the compound ==
 
== Reaction(s) known to consume the compound ==
−
* [[RXN-7790]]
+
* [[NAPHTHOATE-SYN-RXN]]
−
* [[ACETOOHBUTSYN-RXN]]
+
 
== Reaction(s) known to produce the compound ==
 
== Reaction(s) known to produce the compound ==
−
* [[HOMOSERDEAM-RXN]]
 
−
* [[RXN-7745]]
 
−
* [[RXN-15130]]
 
−
* [[METBALT-RXN]]
 
−
* [[4.1.99.4-RXN]]
 
−
* [[RXN-15123]]
 
−
* [[THREDEHYD-RXN]]
 
 
== Reaction(s) of unknown directionality ==
 
== Reaction(s) of unknown directionality ==
 
== External links  ==
 
== External links  ==
−
* CAS : 600-18-0
 
−
* BIGG : 33889
 
 
* PUBCHEM:
 
* PUBCHEM:
−
** [http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?cid=3593277 3593277]
+
** [http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?cid=25245100 25245100]
−
* HMDB : HMDB00005
+
−
* LIGAND-CPD:
+
−
** [http://www.genome.jp/dbget-bin/www_bget?C00109 C00109]
+
−
* CHEMSPIDER:
+
−
** [http://www.chemspider.com/Chemical-Structure.2829426.html 2829426]
+
 
* CHEBI:
 
* CHEBI:
−
** [http://www.ebi.ac.uk/chebi/searchId.do?chebiId=16763 16763]
+
** [http://www.ebi.ac.uk/chebi/searchId.do?chebiId=15509 15509]
−
* METABOLIGHTS : MTBLC16763
+
* BIGG : 41314
−
{{#set: smiles=CCC(=O)C(=O)[O-]}}
+
* LIGAND-CPD:
−
{{#set: inchi key=InChIKey=TYEYBOSBBBHJIV-UHFFFAOYSA-M}}
+
** [http://www.genome.jp/dbget-bin/www_bget?C03160 C03160]
−
{{#set: common name=2-oxobutanoate}}
+
{{#set: smiles=CC(COP([O-])(=O)OP([O-])(=O)OCC3(C(C(C(N2(C=NC1(C(=NC=NC=12)N)))O3)O)OP([O-])(=O)[O-]))(C)C(C(NCCC(NCCSC(CCC(C4(C=CC=CC(C([O-])=O)=4))=O)=O)=O)=O)O}}
−
{{#set: molecular weight=101.082   }}
+
{{#set: inchi key=InChIKey=KVAQAPQXOXTRAE-UHFFFAOYSA-I}}
−
{{#set: common name=2-oxobutyrate|2-ketobutyrate|2-oxobutyric acid|α-oxobutyric acid|α-ketobutyrate|α-ketobutyric acid|2-oxo-butyrate|2-keto-butyrate|2-ketobutyric acid|a-ketobutyric acid}}
+
{{#set: common name=4-(2'-carboxyphenyl)-4-oxobutyryl-CoA}}
−
{{#set: consumed by=RXN-7790|ACETOOHBUTSYN-RXN}}
+
{{#set: molecular weight=966.676   }}
−
{{#set: produced by=HOMOSERDEAM-RXN|RXN-7745|RXN-15130|METBALT-RXN|4.1.99.4-RXN|RXN-15123|THREDEHYD-RXN}}
+
{{#set: common name=succinylbenzoyl-CoA|2-succinylbenzoyl-CoA|2-(3'-carboxypropionyl)benzoyl-CoA|o-succinylbenzoyl-CoA}}
 +
{{#set: consumed by=NAPHTHOATE-SYN-RXN}}

Latest revision as of 19:49, 21 March 2018

Metabolite CPD-6972

  • smiles:
    • CC(COP([O-])(=O)OP([O-])(=O)OCC3(C(C(C(N2(C=NC1(C(=NC=NC=12)N)))O3)O)OP([O-])(=O)[O-]))(C)C(C(NCCC(NCCSC(CCC(C4(C=CC=CC(C([O-])=O)=4))=O)=O)=O)=O)O
  • inchi key:
    • InChIKey=KVAQAPQXOXTRAE-UHFFFAOYSA-I
  • common name:
    • 4-(2'-carboxyphenyl)-4-oxobutyryl-CoA
  • molecular weight:
    • 966.676
  • Synonym(s):
    • succinylbenzoyl-CoA
    • 2-succinylbenzoyl-CoA
    • 2-(3'-carboxypropionyl)benzoyl-CoA
    • o-succinylbenzoyl-CoA

Reaction(s) known to consume the compound

Reaction(s) known to produce the compound

Reaction(s) of unknown directionality

External links

"CC(COP([O-])(=O)OP([O-])(=O)OCC3(C(C(C(N2(C=NC1(C(=NC=NC=12)N)))O3)O)OP([O-])(=O)[O-]))(C)C(C(NCCC(NCCSC(CCC(C4(C=CC=CC(C([O-])=O)=4))=O)=O)=O)=O)O" cannot be used as a page name in this wiki.



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