Difference between revisions of "CPD-16825"

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(Created page with "Category:Metabolite == Metabolite [http://metacyc.org/META/NEW-IMAGE?object=ACETOACETYL-COA ACETOACETYL-COA] == * smiles: ** CC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O...")
(Created page with "Category:Metabolite == Metabolite [http://metacyc.org/META/NEW-IMAGE?object=CPD-16825 CPD-16825] == * smiles: ** C1(C=C(C=C2(OCC(CC=12)C3(C=CC(=CC=3)OS([O-])(=O)=O)))O) *...")
Line 1: Line 1:
 
[[Category:Metabolite]]
 
[[Category:Metabolite]]
−
== Metabolite [http://metacyc.org/META/NEW-IMAGE?object=ACETOACETYL-COA ACETOACETYL-COA] ==
+
== Metabolite [http://metacyc.org/META/NEW-IMAGE?object=CPD-16825 CPD-16825] ==
 
* smiles:
 
* smiles:
−
** CC(=O)CC(=O)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-]
+
** C1(C=C(C=C2(OCC(CC=12)C3(C=CC(=CC=3)OS([O-])(=O)=O)))O)
 
* inchi key:
 
* inchi key:
−
** InChIKey=OJFDKHTZOUZBOS-CITAKDKDSA-J
+
** InChIKey=UXOJWGSGKUYMIA-GFCCVEGCSA-M
 
* common name:
 
* common name:
−
** acetoacetyl-CoA
+
** (S)-equol 4'-sulfate
 
* molecular weight:
 
* molecular weight:
−
** 847.577    
+
** 321.324    
 
* Synonym(s):
 
* Synonym(s):
−
** 3-acetoacetyl-CoA
+
** 4',7-isoflavandiol 4'-sulfate
−
** acetoacetyl-S-CoA
+
  
 
== Reaction(s) known to consume the compound ==
 
== Reaction(s) known to consume the compound ==
−
* [[3-HYDROXYBUTYRYL-COA-DEHYDROGENASE-RXN]]
 
−
* [[RXN-5901]]
 
 
== Reaction(s) known to produce the compound ==
 
== Reaction(s) known to produce the compound ==
−
* [[ACACT]]
 
−
* [[HBCO]]
 
 
== Reaction(s) of unknown directionality ==
 
== Reaction(s) of unknown directionality ==
−
* [[RXNI-2]]
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* [[RXN-15589]]
−
* [[RXN-11662]]
+
−
* [[HBCO_nadp]]
+
−
* [[ACETYL-COA-ACETYLTRANSFER-RXN]]
+
−
* [[HYDROXYMETHYLGLUTARYL-COA-SYNTHASE-RXN]]
+
 
== External links  ==
 
== External links  ==
−
* DRUGBANK : DB03059
 
−
* CAS : 1420-36-6
 
−
* METABOLIGHTS : MTBLC57286
 
−
* LIPID_MAPS : LMFA07050030
 
 
* PUBCHEM:
 
* PUBCHEM:
−
** [http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?cid=45266540 45266540]
+
** [http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?cid=29979373 29979373]
−
* KNAPSACK : C00007269
+
{{#set: smiles=C1(C=C(C=C2(OCC(CC=12)C3(C=CC(=CC=3)OS([O-])(=O)=O)))O)}}
−
* HMDB : HMDB01484
+
{{#set: inchi key=InChIKey=UXOJWGSGKUYMIA-GFCCVEGCSA-M}}
−
* LIGAND-CPD:
+
{{#set: common name=(S)-equol 4'-sulfate}}
−
** [http://www.genome.jp/dbget-bin/www_bget?C00332 C00332]
+
{{#set: molecular weight=321.324   }}
−
* CHEBI:
+
{{#set: common name=4',7-isoflavandiol 4'-sulfate}}
−
** [http://www.ebi.ac.uk/chebi/searchId.do?chebiId=57286 57286]
+
{{#set: reversible reaction associated=RXN-15589}}
−
* BIGG : aacoa
+
−
{{#set: smiles=CC(=O)CC(=O)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-]}}
+
−
{{#set: inchi key=InChIKey=OJFDKHTZOUZBOS-CITAKDKDSA-J}}
+
−
{{#set: common name=acetoacetyl-CoA}}
+
−
{{#set: molecular weight=847.577   }}
+
−
{{#set: common name=3-acetoacetyl-CoA|acetoacetyl-S-CoA}}
+
−
{{#set: consumed by=3-HYDROXYBUTYRYL-COA-DEHYDROGENASE-RXN|RXN-5901}}
+
−
{{#set: produced by=ACACT|HBCO}}
+
−
{{#set: consumed or produced by=RXNI-2|RXN-11662|HBCO_nadp|ACETYL-COA-ACETYLTRANSFER-RXN|HYDROXYMETHYLGLUTARYL-COA-SYNTHASE-RXN}}
+

Revision as of 19:36, 18 March 2018

Metabolite CPD-16825

  • smiles:
    • C1(C=C(C=C2(OCC(CC=12)C3(C=CC(=CC=3)OS([O-])(=O)=O)))O)
  • inchi key:
    • InChIKey=UXOJWGSGKUYMIA-GFCCVEGCSA-M
  • common name:
    • (S)-equol 4'-sulfate
  • molecular weight:
    • 321.324
  • Synonym(s):
    • 4',7-isoflavandiol 4'-sulfate

Reaction(s) known to consume the compound

Reaction(s) known to produce the compound

Reaction(s) of unknown directionality

External links

"C1(C=C(C=C2(OCC(CC=12)C3(C=CC(=CC=3)OS([O-])(=O)=O)))O)" cannot be used as a page name in this wiki.



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