Difference between revisions of "CIS-ACONITATE"

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(Created page with "Category:Metabolite == Metabolite [http://metacyc.org/META/NEW-IMAGE?object=CPD-12230 CPD-12230] == * smiles: ** CC(C)=CCCC(C)=CCCC(C)=CCCC(=CCCC(C)=CCCC(=CCCC(=CCCC(C)=CC...")
(Created page with "Category:Metabolite == Metabolite [http://metacyc.org/META/NEW-IMAGE?object=CIS-ACONITATE CIS-ACONITATE] == * smiles: ** C([O-])(=O)C(=CC(=O)[O-])CC(=O)[O-] * common name:...")
 
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[[Category:Metabolite]]
 
[[Category:Metabolite]]
−
== Metabolite [http://metacyc.org/META/NEW-IMAGE?object=CPD-12230 CPD-12230] ==
+
== Metabolite [http://metacyc.org/META/NEW-IMAGE?object=CIS-ACONITATE CIS-ACONITATE] ==
 
* smiles:
 
* smiles:
−
** CC(C)=CCCC(C)=CCCC(C)=CCCC(=CCCC(C)=CCCC(=CCCC(=CCCC(C)=CCCC(=CCCC(=CCCC(=CCOP(=O)([O-])OP(=O)([O-])OC4(OC(CO)C3(OC9(OC(CO)C(OC8(OC(CO)C(OC1(OC(CO)C(O)C(O)C(NC(=O)C)1))C(OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)NC(CCCCNC(CNC(CNC(CNC(CNC(CNC(=O)C(C)NC(=O)C(CCCCNC(CNC(CNC(CNC(CNC(C[N+])=O)=O)=O)=O)=O)NC(=O)CCC(NC(=O)C(C)NC(=O)C(C)OC7(C(OC6(OC(CO)C(OC5(OC(CO)C(OC2(OC(CO)C(O)C(O)C(NC(=O)C)2))C(OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)NC(CCCCNC(CNC(CNC(CNC(CNC(CNC(=O)C(C)NC(=O)C(CCCCNC(CNC(CNC(CNC(CNC(C[N+])=O)=O)=O)=O)=O)NC(=O)CCC(NC(=O)C(C)NC(=O)C(C)OC3C(NC(C)=O)4)C(=O)N)=O)=O)=O)=O)=O)C(NC(C)C([O-])=O)=O)C(=O)N)C(NC(C)=O)5))C(O)C(NC(=O)C)6))C(CO)OC(O)C(NC(C)=O)7))C(=O)N)=O)=O)=O)=O)=O)C(NC(C)C([O-])=O)=O)C(=O)N)C(NC(C)=O)8))C(O)C(NC(=O)C)9))))C)C)C)C)C)C
+
** C([O-])(=O)C(=CC(=O)[O-])CC(=O)[O-]
−
* inchi key:
+
−
** InChIKey=CPYBFCKZOJOYOB-QRBVYMFTSA-L
+
 
* common name:
 
* common name:
−
** a peptidoglycan with D,D cross-link (S. aureus)
+
** cis-aconitate
 +
* inchi key:
 +
** InChIKey=GTZCVFVGUGFEME-IWQZZHSRSA-K
 
* molecular weight:
 
* molecular weight:
−
** 5555.933    
+
** 171.086    
 
* Synonym(s):
 
* Synonym(s):
−
** N-acetylglucosamine--N-acetylmuramoyl-(tetrapeptide) diphospho-undecaprenol dimer with D,D cross-link (S. aureus)
+
** (Z)-prop-1-ene-1,2,3-tricarboxylate
 +
** cis-aconitic acid
  
 
== 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-11065]]
 
 
== Reaction(s) of unknown directionality ==
 
== Reaction(s) of unknown directionality ==
 +
* [[ACONITATEHYDR-RXN]]
 +
* [[ACONITATEDEHYDR-RXN]]
 
== External links  ==
 
== External links  ==
 +
* CAS : 585-84-2
 +
* BIGG : acon_C
 
* PUBCHEM:
 
* PUBCHEM:
−
** [http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?cid=90659363 90659363]
+
** [http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?cid=5459816 5459816]
−
{{#set: smiles=CC(C)=CCCC(C)=CCCC(C)=CCCC(=CCCC(C)=CCCC(=CCCC(=CCCC(C)=CCCC(=CCCC(=CCCC(=CCOP(=O)([O-])OP(=O)([O-])OC4(OC(CO)C3(OC9(OC(CO)C(OC8(OC(CO)C(OC1(OC(CO)C(O)C(O)C(NC(=O)C)1))C(OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)NC(CCCCNC(CNC(CNC(CNC(CNC(CNC(=O)C(C)NC(=O)C(CCCCNC(CNC(CNC(CNC(CNC(C[N+])=O)=O)=O)=O)=O)NC(=O)CCC(NC(=O)C(C)NC(=O)C(C)OC7(C(OC6(OC(CO)C(OC5(OC(CO)C(OC2(OC(CO)C(O)C(O)C(NC(=O)C)2))C(OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)NC(CCCCNC(CNC(CNC(CNC(CNC(CNC(=O)C(C)NC(=O)C(CCCCNC(CNC(CNC(CNC(CNC(C[N+])=O)=O)=O)=O)=O)NC(=O)CCC(NC(=O)C(C)NC(=O)C(C)OC3C(NC(C)=O)4)C(=O)N)=O)=O)=O)=O)=O)C(NC(C)C([O-])=O)=O)C(=O)N)C(NC(C)=O)5))C(O)C(NC(=O)C)6))C(CO)OC(O)C(NC(C)=O)7))C(=O)N)=O)=O)=O)=O)=O)C(NC(C)C([O-])=O)=O)C(=O)N)C(NC(C)=O)8))C(O)C(NC(=O)C)9))))C)C)C)C)C)C}}
+
* KNAPSACK : C00001177
−
{{#set: inchi key=InChIKey=CPYBFCKZOJOYOB-QRBVYMFTSA-L}}
+
* HMDB : HMDB00072
−
{{#set: common name=a peptidoglycan with D,D cross-link (S. aureus)}}
+
* LIGAND-CPD:
−
{{#set: molecular weight=5555.933   }}
+
** [http://www.genome.jp/dbget-bin/www_bget?C00417 C00417]
−
{{#set: common name=N-acetylglucosamine--N-acetylmuramoyl-(tetrapeptide) diphospho-undecaprenol dimer with D,D cross-link (S. aureus)}}
+
* CHEMSPIDER:
−
{{#set: produced by=RXN-11065}}
+
** [http://www.chemspider.com/Chemical-Structure.4573582.html 4573582]
 +
* CHEBI:
 +
** [http://www.ebi.ac.uk/chebi/searchId.do?chebiId=16383 16383]
 +
* METABOLIGHTS : MTBLC16383
 +
{{#set: smiles=C([O-])(=O)C(=CC(=O)[O-])CC(=O)[O-]}}
 +
{{#set: common name=cis-aconitate}}
 +
{{#set: inchi key=InChIKey=GTZCVFVGUGFEME-IWQZZHSRSA-K}}
 +
{{#set: molecular weight=171.086   }}
 +
{{#set: common name=(Z)-prop-1-ene-1,2,3-tricarboxylate|cis-aconitic acid}}
 +
{{#set: reversible reaction associated=ACONITATEHYDR-RXN|ACONITATEDEHYDR-RXN}}

Latest revision as of 20:56, 21 March 2018

Metabolite CIS-ACONITATE

  • smiles:
    • C([O-])(=O)C(=CC(=O)[O-])CC(=O)[O-]
  • common name:
    • cis-aconitate
  • inchi key:
    • InChIKey=GTZCVFVGUGFEME-IWQZZHSRSA-K
  • molecular weight:
    • 171.086
  • Synonym(s):
    • (Z)-prop-1-ene-1,2,3-tricarboxylate
    • cis-aconitic acid

Reaction(s) known to consume the compound

Reaction(s) known to produce the compound

Reaction(s) of unknown directionality

External links

  • CAS : 585-84-2
  • BIGG : acon_C
  • PUBCHEM:
  • KNAPSACK : C00001177
  • HMDB : HMDB00072
  • LIGAND-CPD:
  • CHEMSPIDER:
  • CHEBI:
  • METABOLIGHTS : MTBLC16383
"C([O-])(=O)C(=CC(=O)[O-])CC(=O)[O-" cannot be used as a page name in this wiki.



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