Difference between revisions of "Tiso gene 5901"

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(Created page with "Category:Metabolite == Metabolite [http://metacyc.org/META/NEW-IMAGE?object=SINAPOYL-COA SINAPOYL-COA] == * smiles: ** CC(C)(C(O)C(=O)NCCC(=O)NCCSC(=O)C=CC1(C=C(OC)C(O)=C(...")
(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)) *...")
Line 1: Line 1:
 
[[Category:Metabolite]]
 
[[Category:Metabolite]]
−
== Metabolite [http://metacyc.org/META/NEW-IMAGE?object=SINAPOYL-COA SINAPOYL-COA] ==
+
== Metabolite [http://metacyc.org/META/NEW-IMAGE?object=3-7-DIMETHYLXANTHINE 3-7-DIMETHYLXANTHINE] ==
 
* smiles:
 
* smiles:
−
** CC(C)(C(O)C(=O)NCCC(=O)NCCSC(=O)C=CC1(C=C(OC)C(O)=C(OC)C=1))COP(=O)(OP(=O)(OCC2(C(OP([O-])(=O)[O-])C(O)C(O2)N4(C3(=C(C(N)=NC=N3)N=C4))))[O-])[O-]
+
** CN2(C=NC1(=C(C(NC(N(C)1)=O)=O)2))
 
* inchi key:
 
* inchi key:
−
** InChIKey=RBFUWESMWRUGFY-GSNIOFLCSA-J
+
** InChIKey=YAPQBXQYLJRXSA-UHFFFAOYSA-N
 
* common name:
 
* common name:
−
** sinapoyl-CoA
+
** theobromine
 
* molecular weight:
 
* molecular weight:
−
** 969.7    
+
** 180.166    
 
* Synonym(s):
 
* Synonym(s):
−
** sinapinoyl-CoA
+
** 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-10919]]
 
 
== Reaction(s) of unknown directionality ==
 
== Reaction(s) of unknown directionality ==
−
* [[RXN-1124]]
 
 
== External links  ==
 
== External links  ==
 +
* DRUGBANK : DB01412
 
* PUBCHEM:
 
* PUBCHEM:
−
** [http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?cid=44229225 44229225]
+
** [http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?cid=5429 5429]
−
* CHEBI:
+
* HMDB : HMDB02825
−
** [http://www.ebi.ac.uk/chebi/searchId.do?chebiId=57393 57393]
+
 
* LIGAND-CPD:
 
* LIGAND-CPD:
−
** [http://www.genome.jp/dbget-bin/www_bget?C00411 C00411]
+
** [http://www.genome.jp/dbget-bin/www_bget?C07480 C07480]
−
{{#set: smiles=CC(C)(C(O)C(=O)NCCC(=O)NCCSC(=O)C=CC1(C=C(OC)C(O)=C(OC)C=1))COP(=O)(OP(=O)(OCC2(C(OP([O-])(=O)[O-])C(O)C(O2)N4(C3(=C(C(N)=NC=N3)N=C4))))[O-])[O-]}}
+
* CHEMSPIDER:
−
{{#set: inchi key=InChIKey=RBFUWESMWRUGFY-GSNIOFLCSA-J}}
+
** [http://www.chemspider.com/Chemical-Structure.5236.html 5236]
−
{{#set: common name=sinapoyl-CoA}}
+
* CHEBI:
−
{{#set: molecular weight=969.7   }}
+
** [http://www.ebi.ac.uk/chebi/searchId.do?chebiId=28946 28946]
−
{{#set: common name=sinapinoyl-CoA}}
+
* METABOLIGHTS : MTBLC28946
−
{{#set: produced by=RXN-10919}}
+
{{#set: smiles=CN2(C=NC1(=C(C(NC(N(C)1)=O)=O)2))}}
−
{{#set: consumed or produced by=RXN-1124}}
+
{{#set: inchi key=InChIKey=YAPQBXQYLJRXSA-UHFFFAOYSA-N}}
 +
{{#set: common name=theobromine}}
 +
{{#set: molecular weight=180.166   }}
 +
{{#set: common name=3,7-dimethylxanthine}}
 +
{{#set: consumed by=RXN-11519}}

Revision as of 18:35, 18 March 2018

Metabolite 3-7-DIMETHYLXANTHINE

  • smiles:
    • CN2(C=NC1(=C(C(NC(N(C)1)=O)=O)2))
  • inchi key:
    • InChIKey=YAPQBXQYLJRXSA-UHFFFAOYSA-N
  • common name:
    • theobromine
  • 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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