Difference between revisions of "SCOPOLIN"

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(Created page with "Category:Metabolite == Metabolite [http://metacyc.org/META/NEW-IMAGE?object=K-HEXANOYL-COA K-HEXANOYL-COA] == * smiles: ** CCCC(CC(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(OP(=...")
(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))) * com...")
 
(One intermediate revision by the same user not shown)
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[[Category:Metabolite]]
 
[[Category:Metabolite]]
−
== Metabolite [http://metacyc.org/META/NEW-IMAGE?object=K-HEXANOYL-COA K-HEXANOYL-COA] ==
+
== Metabolite [http://metacyc.org/META/NEW-IMAGE?object=SCOPOLIN SCOPOLIN] ==
 
* smiles:
 
* smiles:
−
** CCCC(CC(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-])=O)=O
+
** COC2(=CC1(=C(OC(C=C1)=O)C=C2OC3(C(C(C(O)C(CO)O3)O)O)))
−
* inchi key:
+
−
** InChIKey=NFOYYXQAVVYWKV-HDRQGHTBSA-J
+
 
* common name:
 
* common name:
−
** 3-oxohexanoyl-CoA
+
** scopolin
 +
* inchi key:
 +
** InChIKey=SGTCGCCQZOUMJJ-YMILTQATSA-N
 
* molecular weight:
 
* molecular weight:
−
** 875.63    
+
** 354.313    
 
* Synonym(s):
 
* Synonym(s):
−
** ketohexanoyl-CoA
 
−
** β-hexanoyl-CoA
 
−
** ketohexanoyl-coenzyme-A
 
−
** 3-ketohexanoyl-CoA
 
  
 
== Reaction(s) known to consume the compound ==
 
== Reaction(s) known to consume the compound ==
−
* [[RXN-12570]]
+
* [[RXN-14179]]
 
== Reaction(s) known to produce the compound ==
 
== Reaction(s) known to produce the compound ==
−
* [[RXN-12565]]
 
 
== Reaction(s) of unknown directionality ==
 
== Reaction(s) of unknown directionality ==
 
== External links  ==
 
== External links  ==
−
* CAS : 19774-86-8
 
−
* METABOLIGHTS : MTBLC27648
 
 
* PUBCHEM:
 
* PUBCHEM:
−
** [http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?cid=53239804 53239804]
+
** [http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?cid=439514 439514]
−
* HMDB : HMDB03943
+
* CAS : 531-44-2
 +
* NCI:
 +
** [http://cactus.nci.nih.gov/ncidb2.2/?nsc=404560 404560]
 
* LIGAND-CPD:
 
* LIGAND-CPD:
−
** [http://www.genome.jp/dbget-bin/www_bget?C05269 C05269]
+
** [http://www.genome.jp/dbget-bin/www_bget?C01527 C01527]
 +
* CHEMSPIDER:
 +
** [http://www.chemspider.com/Chemical-Structure.307225.html 307225]
 
* CHEBI:
 
* CHEBI:
−
** [http://www.ebi.ac.uk/chebi/searchId.do?chebiId=62418 62418]
+
** [http://www.ebi.ac.uk/chebi/searchId.do?chebiId=16065 16065]
−
* BIGG : 3ohcoa
+
* METABOLIGHTS : MTBLC16065
−
{{#set: smiles=CCCC(CC(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-])=O)=O}}
+
{{#set: smiles=COC2(=CC1(=C(OC(C=C1)=O)C=C2OC3(C(C(C(O)C(CO)O3)O)O)))}}
−
{{#set: inchi key=InChIKey=NFOYYXQAVVYWKV-HDRQGHTBSA-J}}
+
{{#set: common name=scopolin}}
−
{{#set: common name=3-oxohexanoyl-CoA}}
+
{{#set: inchi key=InChIKey=SGTCGCCQZOUMJJ-YMILTQATSA-N}}
−
{{#set: molecular weight=875.63   }}
+
{{#set: molecular weight=354.313   }}
−
{{#set: common name=ketohexanoyl-CoA|β-hexanoyl-CoA|ketohexanoyl-coenzyme-A|3-ketohexanoyl-CoA}}
+
{{#set: consumed by=RXN-14179}}
−
{{#set: consumed by=RXN-12570}}
+
−
{{#set: produced by=RXN-12565}}
+

Latest revision as of 20:41, 21 March 2018

Metabolite SCOPOLIN

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