Difference between revisions of "CPD-431"

From metabolic_network
Jump to: navigation, search
(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)) *...")
 
(One intermediate revision by the same user not shown)
Line 1: Line 1:
 
[[Category:Metabolite]]
 
[[Category:Metabolite]]
== Metabolite [http://metacyc.org/META/NEW-IMAGE?object=3-7-DIMETHYLXANTHINE 3-7-DIMETHYLXANTHINE] ==
+
== Metabolite [http://metacyc.org/META/NEW-IMAGE?object=CPD-431 CPD-431] ==
 
* smiles:
 
* smiles:
** CN2(C=NC1(=C(C(NC(N(C)1)=O)=O)2))
+
** C1(C=C(O)C=CC=1C3(=CC(=O)C2(=C(C=C([O-])C=C(O)2)O3)))
 +
* molecular weight:
 +
** 269.233   
 
* inchi key:
 
* inchi key:
** InChIKey=YAPQBXQYLJRXSA-UHFFFAOYSA-N
+
** InChIKey=KZNIFHPLKGYRTM-UHFFFAOYSA-M
 
* common name:
 
* common name:
** theobromine
+
** apigenin
* molecular weight:
+
** 180.166   
+
 
* Synonym(s):
 
* Synonym(s):
** 3,7-dimethylxanthine
+
** 4',5,7-trihydroxyflavone
  
 
== Reaction(s) known to consume the compound ==
 
== Reaction(s) known to consume the compound ==
* [[RXN-11519]]
+
* [[RXN-7651]]
 
== 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  ==
* DRUGBANK : DB01412
+
* CAS : 520-36-5
* PUBCHEM:
+
* LIPID_MAPS : LMPK12110005
** [http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?cid=5429 5429]
+
* HMDB : HMDB02124
* HMDB : HMDB02825
+
* LIGAND-CPD:
+
** [http://www.genome.jp/dbget-bin/www_bget?C07480 C07480]
+
* CHEMSPIDER:
+
** [http://www.chemspider.com/Chemical-Structure.5236.html 5236]
+
 
* CHEBI:
 
* CHEBI:
** [http://www.ebi.ac.uk/chebi/searchId.do?chebiId=28946 28946]
+
** [http://www.ebi.ac.uk/chebi/searchId.do?chebiId=58470 58470]
* METABOLIGHTS : MTBLC28946
+
* LIGAND-CPD:
{{#set: smiles=CN2(C=NC1(=C(C(NC(N(C)1)=O)=O)2))}}
+
** [http://www.genome.jp/dbget-bin/www_bget?C01477 C01477]
{{#set: inchi key=InChIKey=YAPQBXQYLJRXSA-UHFFFAOYSA-N}}
+
* PUBCHEM:
{{#set: common name=theobromine}}
+
** [http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?cid=25200950 25200950]
{{#set: molecular weight=180.166    }}
+
{{#set: smiles=C1(C=C(O)C=CC=1C3(=CC(=O)C2(=C(C=C([O-])C=C(O)2)O3)))}}
{{#set: common name=3,7-dimethylxanthine}}
+
{{#set: molecular weight=269.233    }}
{{#set: consumed by=RXN-11519}}
+
{{#set: inchi key=InChIKey=KZNIFHPLKGYRTM-UHFFFAOYSA-M}}
 +
{{#set: common name=apigenin}}
 +
{{#set: common name=4',5,7-trihydroxyflavone}}
 +
{{#set: consumed by=RXN-7651}}

Latest revision as of 16:50, 9 January 2019

Metabolite CPD-431

  • smiles:
    • C1(C=C(O)C=CC=1C3(=CC(=O)C2(=C(C=C([O-])C=C(O)2)O3)))
  • molecular weight:
    • 269.233
  • inchi key:
    • InChIKey=KZNIFHPLKGYRTM-UHFFFAOYSA-M
  • common name:
    • apigenin
  • Synonym(s):
    • 4',5,7-trihydroxyflavone

Reaction(s) known to consume the compound

Reaction(s) known to produce the compound

Reaction(s) of unknown directionality

External links

  • CAS : 520-36-5
  • LIPID_MAPS : LMPK12110005
  • HMDB : HMDB02124
  • CHEBI:
  • LIGAND-CPD:
  • PUBCHEM:
"C1(C=C(O)C=CC=1C3(=CC(=O)C2(=C(C=C([O-])C=C(O)2)O3)))" cannot be used as a page name in this wiki.