Difference between revisions of "CPD-6442"

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(Created page with "Category:Metabolite == Metabolite [http://metacyc.org/META/NEW-IMAGE?object=CPD-458 CPD-458] == * smiles: ** C(C1(OC(C(C(C1O)O)O)OC2(C(C(C(C(C2O)O)O)O)O)))O * inchi key: *...")
(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...")
 
(One intermediate revision by the same user not shown)
Line 1: Line 1:
 
[[Category:Metabolite]]
 
[[Category:Metabolite]]
−
== Metabolite [http://metacyc.org/META/NEW-IMAGE?object=CPD-458 CPD-458] ==
+
== Metabolite [http://metacyc.org/META/NEW-IMAGE?object=CPD-6442 CPD-6442] ==
 
* smiles:
 
* smiles:
−
** C(C1(OC(C(C(C1O)O)O)OC2(C(C(C(C(C2O)O)O)O)O)))O
+
** COC(C1(C=CC=CC=1O))=O
−
* inchi key:
+
−
** InChIKey=VCWMRQDBPZKXKG-XIDCDEPRSA-N
+
 
* common name:
 
* common name:
−
** galactinol
+
** methylsalicylate
 +
* inchi key:
 +
** InChIKey=OSWPMRLSEDHDFF-UHFFFAOYSA-N
 
* molecular weight:
 
* molecular weight:
−
** 342.299    
+
** 152.149    
 
* Synonym(s):
 
* Synonym(s):
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** 1-O-α-D-galactosyl-D-myo-inositol
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** salicylate methyl ester
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** 1-α-D-galactosyl-myo-inositol
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** methyl salicylate
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** α-D-galactosyl-(1->3)-1D-myo-inositol
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** 1-O-methylsalicylate
  
 
== Reaction(s) known to consume the compound ==
 
== Reaction(s) known to consume the compound ==
−
* [[RXN-8281]]
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* [[RXNQT-4366]]
 
== Reaction(s) known to produce the compound ==
 
== Reaction(s) known to produce the compound ==
−
* [[2.4.1.123-RXN]]
 
 
== Reaction(s) of unknown directionality ==
 
== Reaction(s) of unknown directionality ==
−
* [[2.4.1.67-RXN]]
 
 
== External links  ==
 
== External links  ==
 
* PUBCHEM:
 
* PUBCHEM:
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** [http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?cid=25202439 25202439]
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** [http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?cid=4133 4133]
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* KEGG-GLYCAN : G10488
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* HMDB : HMDB34172
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* HMDB : HMDB05826
+
 
* LIGAND-CPD:
 
* LIGAND-CPD:
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** [http://www.genome.jp/dbget-bin/www_bget?C01235 C01235]
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** [http://www.genome.jp/dbget-bin/www_bget?C12305 C12305]
 +
* CHEMSPIDER:
 +
** [http://www.chemspider.com/Chemical-Structure.13848808.html 13848808]
 
* CHEBI:
 
* CHEBI:
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** [http://www.ebi.ac.uk/chebi/searchId.do?chebiId=17505 17505]
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** [http://www.ebi.ac.uk/chebi/searchId.do?chebiId=31832 31832]
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* METABOLIGHTS : MTBLC17505
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* METABOLIGHTS : MTBLC31832
−
{{#set: smiles=C(C1(OC(C(C(C1O)O)O)OC2(C(C(C(C(C2O)O)O)O)O)))O}}
+
{{#set: smiles=COC(C1(C=CC=CC=1O))=O}}
−
{{#set: inchi key=InChIKey=VCWMRQDBPZKXKG-XIDCDEPRSA-N}}
+
{{#set: common name=methylsalicylate}}
−
{{#set: common name=galactinol}}
+
{{#set: inchi key=InChIKey=OSWPMRLSEDHDFF-UHFFFAOYSA-N}}
−
{{#set: molecular weight=342.299   }}
+
{{#set: molecular weight=152.149   }}
−
{{#set: common name=1-O-α-D-galactosyl-D-myo-inositol|1-α-D-galactosyl-myo-inositol|α-D-galactosyl-(1->3)-1D-myo-inositol}}
+
{{#set: common name=salicylate methyl ester|methyl salicylate|1-O-methylsalicylate}}
−
{{#set: consumed by=RXN-8281}}
+
{{#set: consumed by=RXNQT-4366}}
−
{{#set: produced by=2.4.1.123-RXN}}
+
−
{{#set: reversible reaction associated=2.4.1.67-RXN}}
+

Latest revision as of 21:15, 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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