Difference between revisions of "CPD-6442"

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(Created page with "Category:Metabolite == Metabolite [http://metacyc.org/META/NEW-IMAGE?object=CPD-202 CPD-202] == * smiles: ** CC(CCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(OP(=O)(OCC1(C(OP...")
(Created page with "Category:Metabolite == Metabolite [http://metacyc.org/META/NEW-IMAGE?object=CPD-6442 CPD-6442] == * smiles: ** COC(C1(C=CC=CC=1O))=O * common name: ** methylsalicylate * i...")
 
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[[Category:Metabolite]]
 
[[Category:Metabolite]]
−
== Metabolite [http://metacyc.org/META/NEW-IMAGE?object=CPD-202 CPD-202] ==
+
== Metabolite [http://metacyc.org/META/NEW-IMAGE?object=CPD-6442 CPD-6442] ==
 
* smiles:
 
* smiles:
−
** CC(CCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(OP(=O)(OCC1(C(OP([O-])(=O)[O-])C(O)C(O1)N3(C2(=C(C(N)=NC=N2)N=C3))))[O-])[O-])[CH]5(CC[CH]6([CH]7(C(O)C[CH]4(CC(O)CCC(C)4[CH](CC(O)C(C)56)7))))
+
** COC(C1(C=CC=CC=1O))=O
 
* common name:
 
* common name:
−
** choloyl-CoA
+
** methylsalicylate
 
* inchi key:
 
* inchi key:
−
** InChIKey=ZKWNOTQHFKYUNU-JGCIYWTLSA-J
+
** InChIKey=OSWPMRLSEDHDFF-UHFFFAOYSA-N
 
* molecular weight:
 
* molecular weight:
−
** 1154.064    
+
** 152.149    
 
* Synonym(s):
 
* Synonym(s):
−
** 3-α,7-α,12-α-trihydroxy-5-β-cholanoyl-CoA
+
** salicylate methyl ester
−
** 3α,7α,12α-trihydroxy-5β-cholan-24-oyl-CoA
+
** methyl salicylate
 +
** 1-O-methylsalicylate
  
 
== Reaction(s) known to consume the compound ==
 
== Reaction(s) known to consume the compound ==
 +
* [[RXNQT-4366]]
 
== Reaction(s) known to produce the compound ==
 
== Reaction(s) known to produce the compound ==
−
* [[2.3.1.176-RXN]]
 
 
== Reaction(s) of unknown directionality ==
 
== Reaction(s) of unknown directionality ==
 
== External links  ==
 
== External links  ==
 
* PUBCHEM:
 
* PUBCHEM:
−
** [http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?cid=45266600 45266600]
+
** [http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?cid=4133 4133]
−
* HMDB : HMDB01374
+
* HMDB : HMDB34172
−
* CHEBI:
+
−
** [http://www.ebi.ac.uk/chebi/searchId.do?chebiId=57373 57373]
+
 
* LIGAND-CPD:
 
* LIGAND-CPD:
−
** [http://www.genome.jp/dbget-bin/www_bget?C01794 C01794]
+
** [http://www.genome.jp/dbget-bin/www_bget?C12305 C12305]
−
{{#set: smiles=CC(CCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(OP(=O)(OCC1(C(OP([O-])(=O)[O-])C(O)C(O1)N3(C2(=C(C(N)=NC=N2)N=C3))))[O-])[O-])[CH]5(CC[CH]6([CH]7(C(O)C[CH]4(CC(O)CCC(C)4[CH](CC(O)C(C)56)7))))}}
+
* CHEMSPIDER:
−
{{#set: common name=choloyl-CoA}}
+
** [http://www.chemspider.com/Chemical-Structure.13848808.html 13848808]
−
{{#set: inchi key=InChIKey=ZKWNOTQHFKYUNU-JGCIYWTLSA-J}}
+
* CHEBI:
−
{{#set: molecular weight=1154.064   }}
+
** [http://www.ebi.ac.uk/chebi/searchId.do?chebiId=31832 31832]
−
{{#set: common name=3-α,7-α,12-α-trihydroxy-5-β-cholanoyl-CoA|3α,7α,12α-trihydroxy-5β-cholan-24-oyl-CoA}}
+
* METABOLIGHTS : MTBLC31832
−
{{#set: produced by=2.3.1.176-RXN}}
+
{{#set: smiles=COC(C1(C=CC=CC=1O))=O}}
 +
{{#set: common name=methylsalicylate}}
 +
{{#set: inchi key=InChIKey=OSWPMRLSEDHDFF-UHFFFAOYSA-N}}
 +
{{#set: molecular weight=152.149   }}
 +
{{#set: common name=salicylate methyl ester|methyl salicylate|1-O-methylsalicylate}}
 +
{{#set: consumed by=RXNQT-4366}}

Latest revision as of 20:15, 21 March 2018

Metabolite CPD-6442

  • smiles:
    • COC(C1(C=CC=CC=1O))=O
  • common name:
    • methylsalicylate
  • inchi key:
    • InChIKey=OSWPMRLSEDHDFF-UHFFFAOYSA-N
  • molecular weight:
    • 152.149
  • Synonym(s):
    • salicylate methyl ester
    • methyl salicylate
    • 1-O-methylsalicylate

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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