Difference between revisions of "RXN-7682"

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(Created page with "Category:Metabolite == Metabolite [http://metacyc.org/META/NEW-IMAGE?object=HOMO-I-CIT HOMO-I-CIT] == * smiles: ** C(CC(=O)[O-])C(C(=O)[O-])C(O)C(=O)[O-] * inchi key: ** I...")
 
(Created page with "Category:Metabolite == Metabolite [http://metacyc.org/META/NEW-IMAGE?object=CPD-13227 CPD-13227] == * smiles: ** CC(=O)NC1(C(O)OC(CO)C(C(O)1)OC2(C(NC(C)=O)C(O)C(C(CO)O2)OC...")
Line 1: Line 1:
 
[[Category:Metabolite]]
 
[[Category:Metabolite]]
−
== Metabolite [http://metacyc.org/META/NEW-IMAGE?object=HOMO-I-CIT HOMO-I-CIT] ==
+
== Metabolite [http://metacyc.org/META/NEW-IMAGE?object=CPD-13227 CPD-13227] ==
 
* smiles:
 
* smiles:
−
** C(CC(=O)[O-])C(C(=O)[O-])C(O)C(=O)[O-]
+
** CC(=O)NC1(C(O)OC(CO)C(C(O)1)OC2(C(NC(C)=O)C(O)C(C(CO)O2)OC3(OC(C(O)C(O)C(NC(C)=O)3)CO)))
 
* inchi key:
 
* inchi key:
−
** InChIKey=OEJZZCGRGVFWHK-WVZVXSGGSA-K
+
** InChIKey=WZZVUHWLNMNWLW-MEWKLCDLSA-N
 
* common name:
 
* common name:
−
** (1R,2S)-homoisocitrate
+
** chitotriose
 
* molecular weight:
 
* molecular weight:
−
** 203.128    
+
** 627.598    
 
* Synonym(s):
 
* Synonym(s):
−
** (-)-threo-isohomocitrate
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** triacetylchitotriose
−
** (-)-1-hydroxy-1,2,4-butanetricarboxylate
+
−
** homo-I-cit
+
−
** 1-hydroxy-1,2,4-butanetricarboxylate
+
−
** 2-hydroxy-3-carboxyadipate
+
−
** homo-iso-citrate
+
−
** 1-(R)-hydroxy-2-(S)-1,2,4-butanetricarboxylic acid
+
−
** 1-hydroxybutane-1,2,4-tricarboxylate
+
−
** (1R,2S)-1-hydroxybutane-1,2,4-tricarboxylate
+
−
** homoisocitrate
+
  
 
== Reaction(s) known to consume the compound ==
 
== Reaction(s) known to consume the compound ==
 
== Reaction(s) known to produce the compound ==
 
== Reaction(s) known to produce the compound ==
−
* [[HOMOACONITATE-HYDRATASE-RXN]]
+
* [[RXN-12624]]
 
== Reaction(s) of unknown directionality ==
 
== Reaction(s) of unknown directionality ==
−
* [[RXN-13722]]
 
 
== External links  ==
 
== External links  ==
 
* PUBCHEM:
 
* PUBCHEM:
−
** [http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?cid=5459812 5459812]
+
** [http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?cid=10930193 10930193]
 
* CHEMSPIDER:
 
* CHEMSPIDER:
−
** [http://www.chemspider.com/Chemical-Structure.4573580.html 4573580]
+
** [http://www.chemspider.com/Chemical-Structure.392429.html 392429]
 
* CHEBI:
 
* CHEBI:
−
** [http://www.ebi.ac.uk/chebi/searchId.do?chebiId=15404 15404]
+
** [http://www.ebi.ac.uk/chebi/searchId.do?chebiId=71404 71404]
−
* LIGAND-CPD:
+
{{#set: smiles=CC(=O)NC1(C(O)OC(CO)C(C(O)1)OC2(C(NC(C)=O)C(O)C(C(CO)O2)OC3(OC(C(O)C(O)C(NC(C)=O)3)CO)))}}
−
** [http://www.genome.jp/dbget-bin/www_bget?C05662 C05662]
+
{{#set: inchi key=InChIKey=WZZVUHWLNMNWLW-MEWKLCDLSA-N}}
−
{{#set: smiles=C(CC(=O)[O-])C(C(=O)[O-])C(O)C(=O)[O-]}}
+
{{#set: common name=chitotriose}}
−
{{#set: inchi key=InChIKey=OEJZZCGRGVFWHK-WVZVXSGGSA-K}}
+
{{#set: molecular weight=627.598   }}
−
{{#set: common name=(1R,2S)-homoisocitrate}}
+
{{#set: common name=triacetylchitotriose}}
−
{{#set: molecular weight=203.128   }}
+
{{#set: produced by=RXN-12624}}
−
{{#set: common name=(-)-threo-isohomocitrate|(-)-1-hydroxy-1,2,4-butanetricarboxylate|homo-I-cit|1-hydroxy-1,2,4-butanetricarboxylate|2-hydroxy-3-carboxyadipate|homo-iso-citrate|1-(R)-hydroxy-2-(S)-1,2,4-butanetricarboxylic acid|1-hydroxybutane-1,2,4-tricarboxylate|(1R,2S)-1-hydroxybutane-1,2,4-tricarboxylate|homoisocitrate}}
+
−
{{#set: produced by=HOMOACONITATE-HYDRATASE-RXN}}
+
−
{{#set: consumed or produced by=RXN-13722}}
+

Revision as of 22:57, 17 March 2018

Metabolite CPD-13227

  • smiles:
    • CC(=O)NC1(C(O)OC(CO)C(C(O)1)OC2(C(NC(C)=O)C(O)C(C(CO)O2)OC3(OC(C(O)C(O)C(NC(C)=O)3)CO)))
  • inchi key:
    • InChIKey=WZZVUHWLNMNWLW-MEWKLCDLSA-N
  • common name:
    • chitotriose
  • molecular weight:
    • 627.598
  • Synonym(s):
    • triacetylchitotriose

Reaction(s) known to consume the compound

Reaction(s) known to produce the compound

Reaction(s) of unknown directionality

External links




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