Difference between revisions of "CPD-9459"

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(Created page with "Category:Metabolite == Metabolite [http://metacyc.org/META/NEW-IMAGE?object=CPD-466 CPD-466] == * smiles: ** CC(C[N+])C([O-])=O * inchi key: ** InChIKey=QCHPKSFMDHPSNR-VKH...")
(Created page with "Category:Metabolite == Metabolite [http://metacyc.org/META/NEW-IMAGE?object=CPD-9459 CPD-9459] == * smiles: ** CC3(C[CH]4(C2(=CC[CH]5(C1(CCC(C([CH]1CCC(C2(CCC(CC3)4C([O-])...")
 
(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=CPD-466 CPD-466] ==
+
== Metabolite [http://metacyc.org/META/NEW-IMAGE?object=CPD-9459 CPD-9459] ==
 
* smiles:
 
* smiles:
−
** CC(C[N+])C([O-])=O
+
** CC3(C[CH]4(C2(=CC[CH]5(C1(CCC(C([CH]1CCC(C2(CCC(CC3)4C([O-])=O)C)5C)(C)C)O)C))))C
−
* inchi key:
+
−
** InChIKey=QCHPKSFMDHPSNR-VKHMYHEASA-N
+
 
* common name:
 
* common name:
−
** (S)-3-amino-2-methylpropanoate
+
** oleanolate
 +
* inchi key:
 +
** InChIKey=MIJYXULNPSFWEK-GTOFXWBISA-M
 
* molecular weight:
 
* molecular weight:
−
** 103.121    
+
** 455.699    
 
* Synonym(s):
 
* Synonym(s):
−
** L-3-amino-isobutanoate
+
** oleanolic acid
−
** (S)-3-amino-isobutyric acid
+
** oleanic acid
 +
** caryophyllin
 +
** 3-beta-Hydroxyolean-12-en-28-oic acid
 +
** oleonolic acid
  
 
== Reaction(s) known to consume the compound ==
 
== Reaction(s) known to consume the compound ==
 +
* [[RXN-9000]]
 
== Reaction(s) known to produce the compound ==
 
== Reaction(s) known to produce the compound ==
 
== Reaction(s) of unknown directionality ==
 
== Reaction(s) of unknown directionality ==
−
* [[2.6.1.22-RXN]]
 
 
== External links  ==
 
== External links  ==
−
* LIGAND-CPD:
 
−
** [http://www.genome.jp/dbget-bin/www_bget?C03284 C03284]
 
−
* CHEBI:
 
−
** [http://www.ebi.ac.uk/chebi/searchId.do?chebiId=58655 58655]
 
−
* METABOLIGHTS : MTBLC58655
 
 
* PUBCHEM:
 
* PUBCHEM:
−
** [http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?cid=6971062 6971062]
+
** [http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?cid=11865404 11865404]
−
* HMDB : HMDB02166
+
* CHEMSPIDER:
−
{{#set: smiles=CC(C[N+])C([O-])=O}}
+
** [http://www.chemspider.com/Chemical-Structure.10039737.html 10039737]
−
{{#set: inchi key=InChIKey=QCHPKSFMDHPSNR-VKHMYHEASA-N}}
+
* CHEBI:
−
{{#set: common name=(S)-3-amino-2-methylpropanoate}}
+
** [http://www.ebi.ac.uk/chebi/searchId.do?chebiId=82828 82828]
−
{{#set: molecular weight=103.121   }}
+
* METABOLIGHTS : MTBLC37659
−
{{#set: common name=L-3-amino-isobutanoate|(S)-3-amino-isobutyric acid}}
+
* HMDB : HMDB02364
−
{{#set: reversible reaction associated=2.6.1.22-RXN}}
+
{{#set: smiles=CC3(C[CH]4(C2(=CC[CH]5(C1(CCC(C([CH]1CCC(C2(CCC(CC3)4C([O-])=O)C)5C)(C)C)O)C))))C}}
 +
{{#set: common name=oleanolate}}
 +
{{#set: inchi key=InChIKey=MIJYXULNPSFWEK-GTOFXWBISA-M}}
 +
{{#set: molecular weight=455.699   }}
 +
{{#set: common name=oleanolic acid|oleanic acid|caryophyllin|3-beta-Hydroxyolean-12-en-28-oic acid|oleonolic acid}}
 +
{{#set: consumed by=RXN-9000}}

Latest revision as of 20:14, 21 March 2018

Metabolite CPD-9459

  • smiles:
    • CC3(C[CH]4(C2(=CC[CH]5(C1(CCC(C([CH]1CCC(C2(CCC(CC3)4C([O-])=O)C)5C)(C)C)O)C))))C
  • common name:
    • oleanolate
  • inchi key:
    • InChIKey=MIJYXULNPSFWEK-GTOFXWBISA-M
  • molecular weight:
    • 455.699
  • Synonym(s):
    • oleanolic acid
    • oleanic acid
    • caryophyllin
    • 3-beta-Hydroxyolean-12-en-28-oic acid
    • oleonolic acid

Reaction(s) known to consume the compound

Reaction(s) known to produce the compound

Reaction(s) of unknown directionality

External links

"CC3(C[CH]4(C2(=CC[CH]5(C1(CCC(C([CH]1CCC(C2(CCC(CC3)4C([O-])=O)C)5C)(C)C)O)C))))C" cannot be used as a page name in this wiki.



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