Difference between revisions of "RXN-9600"

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(Created page with "Category:Metabolite == Metabolite [http://metacyc.org/META/NEW-IMAGE?object=CPD-1103 CPD-1103] == * smiles: ** C1(C=C(O)C=CC=1C(OC2(OC(CO)C(O)C(O)C(O)2))C#N) * inchi key:...")
(Created page with "Category:Metabolite == Metabolite [http://metacyc.org/META/NEW-IMAGE?object=CPDQT-27 CPDQT-27] == * smiles: ** CSCCCCC(=O)C([O-])=O * inchi key: ** InChIKey=GRUGZHAOXOPASC...")
Line 1: Line 1:
 
[[Category:Metabolite]]
 
[[Category:Metabolite]]
−
== Metabolite [http://metacyc.org/META/NEW-IMAGE?object=CPD-1103 CPD-1103] ==
+
== Metabolite [http://metacyc.org/META/NEW-IMAGE?object=CPDQT-27 CPDQT-27] ==
 
* smiles:
 
* smiles:
−
** C1(C=C(O)C=CC=1C(OC2(OC(CO)C(O)C(O)C(O)2))C#N)
+
** CSCCCCC(=O)C([O-])=O
 
* inchi key:
 
* inchi key:
−
** InChIKey=NVLTYOJHPBMILU-GMDXDWKASA-N
+
** InChIKey=GRUGZHAOXOPASC-UHFFFAOYSA-M
 
* common name:
 
* common name:
−
** taxiphyllin
+
** 6-(methylthio)-2-oxohexanoate
 
* molecular weight:
 
* molecular weight:
−
** 311.291    
+
** 175.222    
 
* Synonym(s):
 
* Synonym(s):
−
** (R)-4-hydroxymandelonitrile β-D-glucoside
+
** 6-(methylthio)-2-oxohexanoic acid
−
** (2R)-(β-D-glucopyranosyloxy)(4-hydroxyphenyl)acetonitrile
+
−
** (R)-alpha-(β-D-glucopyranosyloxy)-4-hydroxybenzeneacetonitrile
+
  
 
== Reaction(s) known to consume the compound ==
 
== Reaction(s) known to consume the compound ==
−
* [[RXN-13600]]
 
 
== Reaction(s) known to produce the compound ==
 
== Reaction(s) known to produce the compound ==
 +
* [[RXN-18209]]
 +
* [[RXNQT-4165]]
 
== Reaction(s) of unknown directionality ==
 
== Reaction(s) of unknown directionality ==
 
== External links  ==
 
== External links  ==
−
* CAS : 21401-21-8
 
 
* PUBCHEM:
 
* PUBCHEM:
−
** [http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?cid=107721 107721]
+
** [http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?cid=44237195 44237195]
−
* HMDB : HMDB30704
+
* KNAPSACK : C00007648
−
* LIGAND-CPD:
+
{{#set: smiles=CSCCCCC(=O)C([O-])=O}}
−
** [http://www.genome.jp/dbget-bin/www_bget?C01855 C01855]
+
{{#set: inchi key=InChIKey=GRUGZHAOXOPASC-UHFFFAOYSA-M}}
−
* CHEMSPIDER:
+
{{#set: common name=6-(methylthio)-2-oxohexanoate}}
−
** [http://www.chemspider.com/Chemical-Structure.96890.html 96890]
+
{{#set: molecular weight=175.222   }}
−
* CHEBI:
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{{#set: common name=6-(methylthio)-2-oxohexanoic acid}}
−
** [http://www.ebi.ac.uk/chebi/searchId.do?chebiId=16267 16267]
+
{{#set: produced by=RXN-18209|RXNQT-4165}}
−
{{#set: smiles=C1(C=C(O)C=CC=1C(OC2(OC(CO)C(O)C(O)C(O)2))C#N)}}
+
−
{{#set: inchi key=InChIKey=NVLTYOJHPBMILU-GMDXDWKASA-N}}
+
−
{{#set: common name=taxiphyllin}}
+
−
{{#set: molecular weight=311.291   }}
+
−
{{#set: common name=(R)-4-hydroxymandelonitrile β-D-glucoside|(2R)-(β-D-glucopyranosyloxy)(4-hydroxyphenyl)acetonitrile|(R)-alpha-(β-D-glucopyranosyloxy)-4-hydroxybenzeneacetonitrile}}
+
−
{{#set: consumed by=RXN-13600}}
+

Revision as of 19:27, 18 March 2018

Metabolite CPDQT-27

  • smiles:
    • CSCCCCC(=O)C([O-])=O
  • inchi key:
    • InChIKey=GRUGZHAOXOPASC-UHFFFAOYSA-M
  • common name:
    • 6-(methylthio)-2-oxohexanoate
  • molecular weight:
    • 175.222
  • Synonym(s):
    • 6-(methylthio)-2-oxohexanoic acid

Reaction(s) known to consume the compound

Reaction(s) known to produce the compound

Reaction(s) of unknown directionality

External links

  • PUBCHEM:
  • KNAPSACK : C00007648
"CSCCCCC(=O)C([O-])=O" cannot be used as a page name in this wiki.



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