Difference between revisions of "SCOPOLIN"

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(Created page with "Category:Metabolite == Metabolite [http://metacyc.org/META/NEW-IMAGE?object=CPD-10546 CPD-10546] == * smiles: ** C1(NC2(C(C=1CC(=O)OC)=CC=CC=2)) * inchi key: ** InChIKey=K...")
(Created page with "Category:Metabolite == Metabolite [http://metacyc.org/META/NEW-IMAGE?object=SCOPOLIN SCOPOLIN] == * smiles: ** COC2(=CC1(=C(OC(C=C1)=O)C=C2OC3(C(C(C(O)C(CO)O3)O)O))) * inc...")
 
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[[Category:Metabolite]]
 
[[Category:Metabolite]]
−
== Metabolite [http://metacyc.org/META/NEW-IMAGE?object=CPD-10546 CPD-10546] ==
+
== Metabolite [http://metacyc.org/META/NEW-IMAGE?object=SCOPOLIN SCOPOLIN] ==
 
* smiles:
 
* smiles:
−
** C1(NC2(C(C=1CC(=O)OC)=CC=CC=2))
+
** COC2(=CC1(=C(OC(C=C1)=O)C=C2OC3(C(C(C(O)C(CO)O3)O)O)))
 
* inchi key:
 
* inchi key:
−
** InChIKey=KTHADMDGDNYQRX-UHFFFAOYSA-N
+
** InChIKey=SGTCGCCQZOUMJJ-YMILTQATSA-N
 
* common name:
 
* common name:
−
** methyl (indol-3-yl)acetate
+
** scopolin
 
* molecular weight:
 
* molecular weight:
−
** 189.213    
+
** 354.313    
 
* Synonym(s):
 
* Synonym(s):
−
** IAA methyl ester
 
−
** methyl IAA
 
−
** MeIAA
 
−
** indole-3-acetic acid methyl ester
 
−
** methyl 2-(1H-indol-3-yl)acetate
 
−
** methyl indole-3-acetate
 
  
 
== Reaction(s) known to consume the compound ==
 
== Reaction(s) known to consume the compound ==
−
* [[RXN-10711]]
+
* [[RXN-14179]]
 
== Reaction(s) known to produce the compound ==
 
== Reaction(s) known to produce the compound ==
 
== Reaction(s) of unknown directionality ==
 
== Reaction(s) of unknown directionality ==
 
== External links  ==
 
== External links  ==
 +
* NCI:
 +
** [http://cactus.nci.nih.gov/ncidb2.2/?nsc=404560 404560]
 +
* CAS : 531-44-2
 
* PUBCHEM:
 
* PUBCHEM:
−
** [http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?cid=74706 74706]
+
** [http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?cid=439514 439514]
−
* KNAPSACK : C00000101
+
−
* HMDB : HMDB29738
+
 
* LIGAND-CPD:
 
* LIGAND-CPD:
−
** [http://www.genome.jp/dbget-bin/www_bget?C20635 C20635]
+
** [http://www.genome.jp/dbget-bin/www_bget?C01527 C01527]
 
* CHEMSPIDER:
 
* CHEMSPIDER:
−
** [http://www.chemspider.com/Chemical-Structure.67279.html 67279]
+
** [http://www.chemspider.com/Chemical-Structure.307225.html 307225]
 
* CHEBI:
 
* CHEBI:
−
** [http://www.ebi.ac.uk/chebi/searchId.do?chebiId=72782 72782]
+
** [http://www.ebi.ac.uk/chebi/searchId.do?chebiId=16065 16065]
−
* METABOLIGHTS : MTBLC72782
+
* METABOLIGHTS : MTBLC16065
−
{{#set: smiles=C1(NC2(C(C=1CC(=O)OC)=CC=CC=2))}}
+
{{#set: smiles=COC2(=CC1(=C(OC(C=C1)=O)C=C2OC3(C(C(C(O)C(CO)O3)O)O)))}}
−
{{#set: inchi key=InChIKey=KTHADMDGDNYQRX-UHFFFAOYSA-N}}
+
{{#set: inchi key=InChIKey=SGTCGCCQZOUMJJ-YMILTQATSA-N}}
−
{{#set: common name=methyl (indol-3-yl)acetate}}
+
{{#set: common name=scopolin}}
−
{{#set: molecular weight=189.213   }}
+
{{#set: molecular weight=354.313   }}
−
{{#set: common name=IAA methyl ester|methyl IAA|MeIAA|indole-3-acetic acid methyl ester|methyl 2-(1H-indol-3-yl)acetate|methyl indole-3-acetate}}
+
{{#set: consumed by=RXN-14179}}
−
{{#set: consumed by=RXN-10711}}
+

Latest revision as of 20:24, 21 March 2018

Metabolite SCOPOLIN

  • smiles:
    • COC2(=CC1(=C(OC(C=C1)=O)C=C2OC3(C(C(C(O)C(CO)O3)O)O)))
  • inchi key:
    • InChIKey=SGTCGCCQZOUMJJ-YMILTQATSA-N
  • common name:
    • scopolin
  • molecular weight:
    • 354.313
  • Synonym(s):

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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