Difference between revisions of "CPD-13174"

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(Created page with "Category:Metabolite == Metabolite [http://metacyc.org/META/NEW-IMAGE?object=3-HYDROXYADIPYL-COA 3-HYDROXYADIPYL-COA] == * smiles: ** CC(C)(C(O)C(=O)NCCC(=O)NCCSC(CC(CCC(=O...")
(Created page with "Category:Metabolite == Metabolite [http://metacyc.org/META/NEW-IMAGE?object=CPD-13174 CPD-13174] == * smiles: ** C(C1(O)(C(=O)CCC=C1))(OCC2(C(O)=CC=CC=2))=O * inchi key: *...")
 
(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=3-HYDROXYADIPYL-COA 3-HYDROXYADIPYL-COA] ==
+
== Metabolite [http://metacyc.org/META/NEW-IMAGE?object=CPD-13174 CPD-13174] ==
 
* smiles:
 
* smiles:
−
** CC(C)(C(O)C(=O)NCCC(=O)NCCSC(CC(CCC(=O)[O-])O)=O)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-]
+
** C(C1(O)(C(=O)CCC=C1))(OCC2(C(O)=CC=CC=2))=O
 
* inchi key:
 
* inchi key:
−
** InChIKey=OTEACGAEDCIMBS-NOTSHUFBSA-I
+
** InChIKey=WYYMYYOXCOEMCU-UHFFFAOYSA-N
 
* common name:
 
* common name:
−
** (3S)-hydroxyadipyl-CoA
+
** salicyl-6-hydroxy-2-cyclohexene-on-oyl
 
* molecular weight:
 
* molecular weight:
−
** 906.621    
+
** 262.262    
 
* Synonym(s):
 
* Synonym(s):
 +
** salicyl-HCH
 +
** 2-cyclohexene-1-carboxylic acid, 1-hydroxy-6-oxo-, (2-hydroxyphenyl)methyl ester
 +
** acylsaligenin
  
 
== Reaction(s) known to consume the compound ==
 
== Reaction(s) known to consume the compound ==
 +
* [[RXN-12252]]
 
== Reaction(s) known to produce the compound ==
 
== Reaction(s) known to produce the compound ==
 
== Reaction(s) of unknown directionality ==
 
== Reaction(s) of unknown directionality ==
−
* [[RXN-2425]]
 
−
* [[RXN0-2044]]
 
 
== External links  ==
 
== External links  ==
 +
* CAS : 529507-98-0
 
* PUBCHEM:
 
* PUBCHEM:
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** [http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?cid=70679061 70679061]
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** [http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?cid=14731723 14731723]
−
* CHEBI:
+
{{#set: smiles=C(C1(O)(C(=O)CCC=C1))(OCC2(C(O)=CC=CC=2))=O}}
−
** [http://www.ebi.ac.uk/chebi/searchId.do?chebiId=70990 70990]
+
{{#set: inchi key=InChIKey=WYYMYYOXCOEMCU-UHFFFAOYSA-N}}
−
* LIGAND-CPD:
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{{#set: common name=salicyl-6-hydroxy-2-cyclohexene-on-oyl}}
−
** [http://www.genome.jp/dbget-bin/www_bget?C14145 C14145]
+
{{#set: molecular weight=262.262   }}
−
* HMDB : HMDB12475
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{{#set: common name=salicyl-HCH|2-cyclohexene-1-carboxylic acid, 1-hydroxy-6-oxo-, (2-hydroxyphenyl)methyl ester|acylsaligenin}}
−
{{#set: smiles=CC(C)(C(O)C(=O)NCCC(=O)NCCSC(CC(CCC(=O)[O-])O)=O)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: consumed by=RXN-12252}}
−
{{#set: inchi key=InChIKey=OTEACGAEDCIMBS-NOTSHUFBSA-I}}
+
−
{{#set: common name=(3S)-hydroxyadipyl-CoA}}
+
−
{{#set: molecular weight=906.621   }}
+
−
{{#set: reversible reaction associated=RXN-2425|RXN0-2044}}
+

Latest revision as of 19:53, 21 March 2018

Metabolite CPD-13174

  • smiles:
    • C(C1(O)(C(=O)CCC=C1))(OCC2(C(O)=CC=CC=2))=O
  • inchi key:
    • InChIKey=WYYMYYOXCOEMCU-UHFFFAOYSA-N
  • common name:
    • salicyl-6-hydroxy-2-cyclohexene-on-oyl
  • molecular weight:
    • 262.262
  • Synonym(s):
    • salicyl-HCH
    • 2-cyclohexene-1-carboxylic acid, 1-hydroxy-6-oxo-, (2-hydroxyphenyl)methyl ester
    • acylsaligenin

Reaction(s) known to consume the compound

Reaction(s) known to produce the compound

Reaction(s) of unknown directionality

External links




Retrieved from "http://gem-aureme.irisa.fr/ectogem/index.php?title=CPD-13174&oldid=30086"