Difference between revisions of "RXN-9540"

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(Created page with "Category:Metabolite == Metabolite [http://metacyc.org/META/NEW-IMAGE?object=CPD-709 CPD-709] == * smiles: ** CC(C)C(C)CCC(C)[CH]3(CC[CH]4([CH]2(CC[CH]1(CC(=O)CCC(C)1[CH]2C...")
(Created page with "Category:Metabolite == Metabolite [http://metacyc.org/META/NEW-IMAGE?object=SCOPOLETIN SCOPOLETIN] == * smiles: ** COC2(C=C1(C(OC(=O)C=C1)=CC=2O)) * inchi key: ** InChIKey...")
Line 1: Line 1:
 
[[Category:Metabolite]]
 
[[Category:Metabolite]]
−
== Metabolite [http://metacyc.org/META/NEW-IMAGE?object=CPD-709 CPD-709] ==
+
== Metabolite [http://metacyc.org/META/NEW-IMAGE?object=SCOPOLETIN SCOPOLETIN] ==
 
* smiles:
 
* smiles:
−
** CC(C)C(C)CCC(C)[CH]3(CC[CH]4([CH]2(CC[CH]1(CC(=O)CCC(C)1[CH]2CCC(C)34))))
+
** COC2(C=C1(C(OC(=O)C=C1)=CC=2O))
 
* inchi key:
 
* inchi key:
−
** InChIKey=DDJMOMHMVFXEQF-JBQSTXLYSA-N
+
** InChIKey=RODXRVNMMDRFIK-UHFFFAOYSA-N
 
* common name:
 
* common name:
−
** (5α)-campestan-3-one
+
** scopoletin
 
* molecular weight:
 
* molecular weight:
−
** 400.687    
+
** 192.171    
 
* Synonym(s):
 
* Synonym(s):
−
** methylcholestanone
 
−
** (24R)-24-methyl-5α-cholestan-3-one
 
−
** 3-dehydro-campestanol
 
  
 
== Reaction(s) known to consume the compound ==
 
== Reaction(s) known to consume the compound ==
−
* [[RXN-4230]]
 
 
== Reaction(s) known to produce the compound ==
 
== Reaction(s) known to produce the compound ==
−
* [[RXN-711]]
+
* [[RXN-14179]]
 
== Reaction(s) of unknown directionality ==
 
== Reaction(s) of unknown directionality ==
 
== External links  ==
 
== External links  ==
 +
* NCI:
 +
** [http://cactus.nci.nih.gov/ncidb2.2/?nsc=405647 405647]
 
* PUBCHEM:
 
* PUBCHEM:
−
** [http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?cid=16061343 16061343]
+
** [http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?cid=5280460 5280460]
−
* CHEBI:
+
* HMDB : HMDB34344
−
** [http://www.ebi.ac.uk/chebi/searchId.do?chebiId=18533 18533]
+
 
* LIGAND-CPD:
 
* LIGAND-CPD:
−
** [http://www.genome.jp/dbget-bin/www_bget?C15786 C15786]
+
** [http://www.genome.jp/dbget-bin/www_bget?C01752 C01752]
−
* HMDB : HMDB12116
+
* CHEMSPIDER:
−
{{#set: smiles=CC(C)C(C)CCC(C)[CH]3(CC[CH]4([CH]2(CC[CH]1(CC(=O)CCC(C)1[CH]2CCC(C)34))))}}
+
** [http://www.chemspider.com/Chemical-Structure.4444113.html 4444113]
−
{{#set: inchi key=InChIKey=DDJMOMHMVFXEQF-JBQSTXLYSA-N}}
+
* CHEBI:
−
{{#set: common name=(5α)-campestan-3-one}}
+
** [http://www.ebi.ac.uk/chebi/searchId.do?chebiId=17488 17488]
−
{{#set: molecular weight=400.687   }}
+
* METABOLIGHTS : MTBLC17488
−
{{#set: common name=methylcholestanone|(24R)-24-methyl-5α-cholestan-3-one|3-dehydro-campestanol}}
+
{{#set: smiles=COC2(C=C1(C(OC(=O)C=C1)=CC=2O))}}
−
{{#set: consumed by=RXN-4230}}
+
{{#set: inchi key=InChIKey=RODXRVNMMDRFIK-UHFFFAOYSA-N}}
−
{{#set: produced by=RXN-711}}
+
{{#set: common name=scopoletin}}
 +
{{#set: molecular weight=192.171   }}
 +
{{#set: produced by=RXN-14179}}

Revision as of 18:39, 18 March 2018

Metabolite SCOPOLETIN

  • smiles:
    • COC2(C=C1(C(OC(=O)C=C1)=CC=2O))
  • inchi key:
    • InChIKey=RODXRVNMMDRFIK-UHFFFAOYSA-N
  • common name:
    • scopoletin
  • molecular weight:
    • 192.171
  • 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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