Difference between revisions of "Ec-04 004550"

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(Created page with "Category:Metabolite == Metabolite [http://metacyc.org/META/NEW-IMAGE?object=PRENAL PRENAL] == * smiles: ** CC(=CC=O)C * inchi key: ** InChIKey=SEPQTYODOKLVSB-UHFFFAOYSA-N...")
 
(Created page with "Category:Metabolite == Metabolite [http://metacyc.org/META/NEW-IMAGE?object=CPD-13757 CPD-13757] == * smiles: ** CC(C)(C(O)C(=O)NCCC(=O)NCCSC(=O)CC(O)C1(C(O)CCC2(C)(C(=O)C...")
Line 1: Line 1:
 
[[Category:Metabolite]]
 
[[Category:Metabolite]]
−
== Metabolite [http://metacyc.org/META/NEW-IMAGE?object=PRENAL PRENAL] ==
+
== Metabolite [http://metacyc.org/META/NEW-IMAGE?object=CPD-13757 CPD-13757] ==
 
* smiles:
 
* smiles:
−
** CC(=CC=O)C
+
** CC(C)(C(O)C(=O)NCCC(=O)NCCSC(=O)CC(O)C1(C(O)CCC2(C)(C(=O)CC[CH]12)))COP(=O)(OP(=O)(OCC3(C(OP([O-])(=O)[O-])C(O)C(O3)N5(C4(=C(C(N)=NC=N4)N=C5))))[O-])[O-]
 
* inchi key:
 
* inchi key:
−
** InChIKey=SEPQTYODOKLVSB-UHFFFAOYSA-N
+
** InChIKey=GXYIOJONRQGUCV-SWBALSFASA-J
 
* common name:
 
* common name:
−
** 3-methyl-2-butenal
+
** 3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-octahydro-1H-inden-4-yl]-3-hydroxypropanoyl-CoA
 
* molecular weight:
 
* molecular weight:
−
** 84.118    
+
** 1001.785    
 
* Synonym(s):
 
* Synonym(s):
−
** 3-methylbut-2-enal
 
−
** 3,3-dimethyl-acrylaldehyde
 
−
** prenal
 
−
** 3-methylcrotonaldehyde
 
  
 
== Reaction(s) known to consume the compound ==
 
== Reaction(s) known to consume the compound ==
 +
* [[RXN-12750]]
 
== Reaction(s) known to produce the compound ==
 
== Reaction(s) known to produce the compound ==
−
* [[1.8.3.5-RXN]]
 
−
* [[RXN-11989]]
 
 
== Reaction(s) of unknown directionality ==
 
== Reaction(s) of unknown directionality ==
 
== External links  ==
 
== External links  ==
 
* PUBCHEM:
 
* PUBCHEM:
−
** [http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?cid=61020 61020]
+
** [http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?cid=90657574 90657574]
−
* HMDB : HMDB12157
+
{{#set: smiles=CC(C)(C(O)C(=O)NCCC(=O)NCCSC(=O)CC(O)C1(C(O)CCC2(C)(C(=O)CC[CH]12)))COP(=O)(OP(=O)(OCC3(C(OP([O-])(=O)[O-])C(O)C(O3)N5(C4(=C(C(N)=NC=N4)N=C5))))[O-])[O-]}}
−
* LIGAND-CPD:
+
{{#set: inchi key=InChIKey=GXYIOJONRQGUCV-SWBALSFASA-J}}
−
** [http://www.genome.jp/dbget-bin/www_bget?C07330 C07330]
+
{{#set: common name=3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-octahydro-1H-inden-4-yl]-3-hydroxypropanoyl-CoA}}
−
* CHEMSPIDER:
+
{{#set: molecular weight=1001.785   }}
−
** [http://www.chemspider.com/Chemical-Structure.10820046.html 10820046]
+
{{#set: consumed by=RXN-12750}}
−
* CHEBI:
+
−
** [http://www.ebi.ac.uk/chebi/searchId.do?chebiId=15825 15825]
+
−
* METABOLIGHTS : MTBLC15825
+
−
{{#set: smiles=CC(=CC=O)C}}
+
−
{{#set: inchi key=InChIKey=SEPQTYODOKLVSB-UHFFFAOYSA-N}}
+
−
{{#set: common name=3-methyl-2-butenal}}
+
−
{{#set: molecular weight=84.118   }}
+
−
{{#set: common name=3-methylbut-2-enal|3,3-dimethyl-acrylaldehyde|prenal|3-methylcrotonaldehyde}}
+
−
{{#set: produced by=1.8.3.5-RXN|RXN-11989}}
+

Revision as of 21:57, 17 March 2018

Metabolite CPD-13757

  • smiles:
    • CC(C)(C(O)C(=O)NCCC(=O)NCCSC(=O)CC(O)C1(C(O)CCC2(C)(C(=O)CC[CH]12)))COP(=O)(OP(=O)(OCC3(C(OP([O-])(=O)[O-])C(O)C(O3)N5(C4(=C(C(N)=NC=N4)N=C5))))[O-])[O-]
  • inchi key:
    • InChIKey=GXYIOJONRQGUCV-SWBALSFASA-J
  • common name:
    • 3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-octahydro-1H-inden-4-yl]-3-hydroxypropanoyl-CoA
  • molecular weight:
    • 1001.785
  • Synonym(s):

Reaction(s) known to consume the compound

Reaction(s) known to produce the compound

Reaction(s) of unknown directionality

External links

"CC(C)(C(O)C(=O)NCCC(=O)NCCSC(=O)CC(O)C1(C(O)CCC2(C)(C(=O)CC[CH]12)))COP(=O)(OP(=O)(OCC3(C(OP([O-])(=O)[O-])C(O)C(O3)N5(C4(=C(C(N)=NC=N4)N=C5))))[O-])[O-" cannot be used as a page name in this wiki.
"3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-octahydro-1H-inden-4-yl]-3-hydroxypropanoyl-CoA" cannot be used as a page name in this wiki.


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