Difference between revisions of "3-7-DIMETHYLXANTHINE"

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(Created page with "Category:Metabolite == Metabolite [http://metacyc.org/META/NEW-IMAGE?object=CPD1F-4 CPD1F-4] == * smiles: ** CC(=CC=CC=C(C)C=O)C=CC=C(C)C=C=C1(C(O)(C)CC(O)CC(C)(C)1) * inc...")
 
(Created page with "Category:Metabolite == Metabolite [http://metacyc.org/META/NEW-IMAGE?object=3-7-DIMETHYLXANTHINE 3-7-DIMETHYLXANTHINE] == * smiles: ** CN2(C=NC1(=C(C(NC(N(C)1)=O)=O)2)) *...")
 
(3 intermediate revisions by the same user not shown)
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[[Category:Metabolite]]
 
[[Category:Metabolite]]
−
== Metabolite [http://metacyc.org/META/NEW-IMAGE?object=CPD1F-4 CPD1F-4] ==
+
== Metabolite [http://metacyc.org/META/NEW-IMAGE?object=3-7-DIMETHYLXANTHINE 3-7-DIMETHYLXANTHINE] ==
 
* smiles:
 
* smiles:
−
** CC(=CC=CC=C(C)C=O)C=CC=C(C)C=C=C1(C(O)(C)CC(O)CC(C)(C)1)
+
** CN2(C=NC1(=C(C(NC(N(C)1)=O)=O)2))
−
* inchi key:
+
−
** InChIKey=MFDUGTOOXGORRX-ORGLZDQCSA-N
+
 
* common name:
 
* common name:
−
** (3S,5R,6R)-3,5-dihydroxy-6,7-didehydro-5,6-dihydro-12'-apo-β-caroten-12'-al
+
** theobromine
 +
* inchi key:
 +
** InChIKey=YAPQBXQYLJRXSA-UHFFFAOYSA-N
 
* molecular weight:
 
* molecular weight:
−
** 382.542    
+
** 180.166    
 
* Synonym(s):
 
* Synonym(s):
−
** C25-allenic-apo-aldehyde
+
** 3,7-dimethylxanthine
  
 
== Reaction(s) known to consume the compound ==
 
== Reaction(s) known to consume the compound ==
 +
* [[RXN-11519]]
 
== Reaction(s) known to produce the compound ==
 
== Reaction(s) known to produce the compound ==
−
* [[RXN-698]]
 
 
== Reaction(s) of unknown directionality ==
 
== Reaction(s) of unknown directionality ==
 
== External links  ==
 
== External links  ==
 +
* DRUGBANK : DB01412
 
* PUBCHEM:
 
* PUBCHEM:
−
** [http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?cid=25245424 25245424]
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** [http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?cid=5429 5429]
−
* CHEBI:
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* HMDB : HMDB02825
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** [http://www.ebi.ac.uk/chebi/searchId.do?chebiId=34596 34596]
+
 
* LIGAND-CPD:
 
* LIGAND-CPD:
−
** [http://www.genome.jp/dbget-bin/www_bget?C14044 C14044]
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** [http://www.genome.jp/dbget-bin/www_bget?C07480 C07480]
−
{{#set: smiles=CC(=CC=CC=C(C)C=O)C=CC=C(C)C=C=C1(C(O)(C)CC(O)CC(C)(C)1)}}
+
* CHEMSPIDER:
−
{{#set: inchi key=InChIKey=MFDUGTOOXGORRX-ORGLZDQCSA-N}}
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** [http://www.chemspider.com/Chemical-Structure.5236.html 5236]
−
{{#set: common name=(3S,5R,6R)-3,5-dihydroxy-6,7-didehydro-5,6-dihydro-12'-apo-β-caroten-12'-al}}
+
* CHEBI:
−
{{#set: molecular weight=382.542   }}
+
** [http://www.ebi.ac.uk/chebi/searchId.do?chebiId=28946 28946]
−
{{#set: common name=C25-allenic-apo-aldehyde}}
+
* METABOLIGHTS : MTBLC28946
−
{{#set: produced by=RXN-698}}
+
{{#set: smiles=CN2(C=NC1(=C(C(NC(N(C)1)=O)=O)2))}}
 +
{{#set: common name=theobromine}}
 +
{{#set: inchi key=InChIKey=YAPQBXQYLJRXSA-UHFFFAOYSA-N}}
 +
{{#set: molecular weight=180.166   }}
 +
{{#set: common name=3,7-dimethylxanthine}}
 +
{{#set: consumed by=RXN-11519}}

Latest revision as of 20:54, 21 March 2018

Metabolite 3-7-DIMETHYLXANTHINE

  • smiles:
    • CN2(C=NC1(=C(C(NC(N(C)1)=O)=O)2))
  • common name:
    • theobromine
  • inchi key:
    • InChIKey=YAPQBXQYLJRXSA-UHFFFAOYSA-N
  • molecular weight:
    • 180.166
  • Synonym(s):
    • 3,7-dimethylxanthine

Reaction(s) known to consume the compound

Reaction(s) known to produce the compound

Reaction(s) of unknown directionality

External links

  • DRUGBANK : DB01412
  • PUBCHEM:
  • HMDB : HMDB02825
  • LIGAND-CPD:
  • CHEMSPIDER:
  • CHEBI:
  • METABOLIGHTS : MTBLC28946




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