Difference between revisions of "CPD-12230"

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(Created page with "Category:Metabolite == Metabolite [http://metacyc.org/META/NEW-IMAGE?object=3-BETA-HYDROXYANDROST-5-EN-17-ONE 3-BETA-HYDROXYANDROST-5-EN-17-ONE] == * smiles: ** CC24(CCC(O...")
(Created page with "Category:Metabolite == Metabolite [http://metacyc.org/META/NEW-IMAGE?object=CPD-12230 CPD-12230] == * smiles: ** CC(C)=CCCC(C)=CCCC(C)=CCCC(=CCCC(C)=CCCC(=CCCC(=CCCC(C)=CC...")
 
(2 intermediate revisions by the same user not shown)
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[[Category:Metabolite]]
 
[[Category:Metabolite]]
−
== Metabolite [http://metacyc.org/META/NEW-IMAGE?object=3-BETA-HYDROXYANDROST-5-EN-17-ONE 3-BETA-HYDROXYANDROST-5-EN-17-ONE] ==
+
== Metabolite [http://metacyc.org/META/NEW-IMAGE?object=CPD-12230 CPD-12230] ==
 
* smiles:
 
* smiles:
−
** CC24(CCC(O)CC(=CC[CH]1([CH]3(CCC(=O)C(CC[CH]12)(C)3)))4)
+
** CC(C)=CCCC(C)=CCCC(C)=CCCC(=CCCC(C)=CCCC(=CCCC(=CCCC(C)=CCCC(=CCCC(=CCCC(=CCOP(=O)([O-])OP(=O)([O-])OC4(OC(CO)C3(OC9(OC(CO)C(OC8(OC(CO)C(OC1(OC(CO)C(O)C(O)C(NC(=O)C)1))C(OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)NC(CCCCNC(CNC(CNC(CNC(CNC(CNC(=O)C(C)NC(=O)C(CCCCNC(CNC(CNC(CNC(CNC(C[N+])=O)=O)=O)=O)=O)NC(=O)CCC(NC(=O)C(C)NC(=O)C(C)OC7(C(OC6(OC(CO)C(OC5(OC(CO)C(OC2(OC(CO)C(O)C(O)C(NC(=O)C)2))C(OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)NC(CCCCNC(CNC(CNC(CNC(CNC(CNC(=O)C(C)NC(=O)C(CCCCNC(CNC(CNC(CNC(CNC(C[N+])=O)=O)=O)=O)=O)NC(=O)CCC(NC(=O)C(C)NC(=O)C(C)OC3C(NC(C)=O)4)C(=O)N)=O)=O)=O)=O)=O)C(NC(C)C([O-])=O)=O)C(=O)N)C(NC(C)=O)5))C(O)C(NC(=O)C)6))C(CO)OC(O)C(NC(C)=O)7))C(=O)N)=O)=O)=O)=O)=O)C(NC(C)C([O-])=O)=O)C(=O)N)C(NC(C)=O)8))C(O)C(NC(=O)C)9))))C)C)C)C)C)C
−
* inchi key:
+
−
** InChIKey=FMGSKLZLMKYGDP-USOAJAOKSA-N
+
 
* common name:
 
* common name:
−
** 3-β-hydroxyandrost-5-en-17-one
+
** a peptidoglycan with D,D cross-link (S. aureus)
 +
* inchi key:
 +
** InChIKey=CPYBFCKZOJOYOB-QRBVYMFTSA-L
 
* molecular weight:
 
* molecular weight:
−
** 288.429    
+
** 5555.933    
 
* Synonym(s):
 
* Synonym(s):
−
** dehydroepiandrosterone
+
** N-acetylglucosamine--N-acetylmuramoyl-(tetrapeptide) diphospho-undecaprenol dimer with D,D cross-link (S. aureus)
−
** dehydroisoandrosterone
+
−
** DHA
+
−
** DHEA
+
−
** androst-5-en-17-one, 3-hydroxy-, (3β)-
+
−
** androstenolone
+
  
 
== Reaction(s) known to consume the compound ==
 
== Reaction(s) known to consume the compound ==
−
* [[RXN66-342]]
 
 
== Reaction(s) known to produce the compound ==
 
== Reaction(s) known to produce the compound ==
 +
* [[RXN-11065]]
 
== Reaction(s) of unknown directionality ==
 
== Reaction(s) of unknown directionality ==
 
== External links  ==
 
== External links  ==
−
* DRUGBANK : DB01708
 
−
* NCI:
 
−
** [http://cactus.nci.nih.gov/ncidb2.2/?nsc=9896 9896]
 
−
* CAS : 53-43-0
 
−
* LIPID_MAPS : LMST02020021
 
 
* PUBCHEM:
 
* PUBCHEM:
−
** [http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?cid=5881 5881]
+
** [http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?cid=90659363 90659363]
−
* HMDB : HMDB00077
+
{{#set: smiles=CC(C)=CCCC(C)=CCCC(C)=CCCC(=CCCC(C)=CCCC(=CCCC(=CCCC(C)=CCCC(=CCCC(=CCCC(=CCOP(=O)([O-])OP(=O)([O-])OC4(OC(CO)C3(OC9(OC(CO)C(OC8(OC(CO)C(OC1(OC(CO)C(O)C(O)C(NC(=O)C)1))C(OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)NC(CCCCNC(CNC(CNC(CNC(CNC(CNC(=O)C(C)NC(=O)C(CCCCNC(CNC(CNC(CNC(CNC(C[N+])=O)=O)=O)=O)=O)NC(=O)CCC(NC(=O)C(C)NC(=O)C(C)OC7(C(OC6(OC(CO)C(OC5(OC(CO)C(OC2(OC(CO)C(O)C(O)C(NC(=O)C)2))C(OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)NC(CCCCNC(CNC(CNC(CNC(CNC(CNC(=O)C(C)NC(=O)C(CCCCNC(CNC(CNC(CNC(CNC(C[N+])=O)=O)=O)=O)=O)NC(=O)CCC(NC(=O)C(C)NC(=O)C(C)OC3C(NC(C)=O)4)C(=O)N)=O)=O)=O)=O)=O)C(NC(C)C([O-])=O)=O)C(=O)N)C(NC(C)=O)5))C(O)C(NC(=O)C)6))C(CO)OC(O)C(NC(C)=O)7))C(=O)N)=O)=O)=O)=O)=O)C(NC(C)C([O-])=O)=O)C(=O)N)C(NC(C)=O)8))C(O)C(NC(=O)C)9))))C)C)C)C)C)C}}
−
* LIGAND-CPD:
+
{{#set: common name=a peptidoglycan with D,D cross-link (S. aureus)}}
−
** [http://www.genome.jp/dbget-bin/www_bget?C01227 C01227]
+
{{#set: inchi key=InChIKey=CPYBFCKZOJOYOB-QRBVYMFTSA-L}}
−
* CHEMSPIDER:
+
{{#set: molecular weight=5555.933   }}
−
** [http://www.chemspider.com/Chemical-Structure.5670.html 5670]
+
{{#set: common name=N-acetylglucosamine--N-acetylmuramoyl-(tetrapeptide) diphospho-undecaprenol dimer with D,D cross-link (S. aureus)}}
−
* CHEBI:
+
{{#set: produced by=RXN-11065}}
−
** [http://www.ebi.ac.uk/chebi/searchId.do?chebiId=28689 28689]
+
−
* METABOLIGHTS : MTBLC28689
+
−
{{#set: smiles=CC24(CCC(O)CC(=CC[CH]1([CH]3(CCC(=O)C(CC[CH]12)(C)3)))4)}}
+
−
{{#set: inchi key=InChIKey=FMGSKLZLMKYGDP-USOAJAOKSA-N}}
+
−
{{#set: common name=3-β-hydroxyandrost-5-en-17-one}}
+
−
{{#set: molecular weight=288.429   }}
+
−
{{#set: common name=dehydroepiandrosterone|dehydroisoandrosterone|DHA|DHEA|androst-5-en-17-one, 3-hydroxy-, (3β)-|androstenolone}}
+
−
{{#set: consumed by=RXN66-342}}
+

Latest revision as of 20:55, 21 March 2018

Metabolite CPD-12230

  • smiles:
    • CC(C)=CCCC(C)=CCCC(C)=CCCC(=CCCC(C)=CCCC(=CCCC(=CCCC(C)=CCCC(=CCCC(=CCCC(=CCOP(=O)([O-])OP(=O)([O-])OC4(OC(CO)C3(OC9(OC(CO)C(OC8(OC(CO)C(OC1(OC(CO)C(O)C(O)C(NC(=O)C)1))C(OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)NC(CCCCNC(CNC(CNC(CNC(CNC(CNC(=O)C(C)NC(=O)C(CCCCNC(CNC(CNC(CNC(CNC(C[N+])=O)=O)=O)=O)=O)NC(=O)CCC(NC(=O)C(C)NC(=O)C(C)OC7(C(OC6(OC(CO)C(OC5(OC(CO)C(OC2(OC(CO)C(O)C(O)C(NC(=O)C)2))C(OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)NC(CCCCNC(CNC(CNC(CNC(CNC(CNC(=O)C(C)NC(=O)C(CCCCNC(CNC(CNC(CNC(CNC(C[N+])=O)=O)=O)=O)=O)NC(=O)CCC(NC(=O)C(C)NC(=O)C(C)OC3C(NC(C)=O)4)C(=O)N)=O)=O)=O)=O)=O)C(NC(C)C([O-])=O)=O)C(=O)N)C(NC(C)=O)5))C(O)C(NC(=O)C)6))C(CO)OC(O)C(NC(C)=O)7))C(=O)N)=O)=O)=O)=O)=O)C(NC(C)C([O-])=O)=O)C(=O)N)C(NC(C)=O)8))C(O)C(NC(=O)C)9))))C)C)C)C)C)C
  • common name:
    • a peptidoglycan with D,D cross-link (S. aureus)
  • inchi key:
    • InChIKey=CPYBFCKZOJOYOB-QRBVYMFTSA-L
  • molecular weight:
    • 5555.933
  • Synonym(s):
    • N-acetylglucosamine--N-acetylmuramoyl-(tetrapeptide) diphospho-undecaprenol dimer with D,D cross-link (S. aureus)

Reaction(s) known to consume the compound

Reaction(s) known to produce the compound

Reaction(s) of unknown directionality

External links

"CC(C)=CCCC(C)=CCCC(C)=CCCC(=CCCC(C)=CCCC(=CCCC(=CCCC(C)=CCCC(=CCCC(=CCCC(=CCOP(=O)([O-])OP(=O)([O-])OC4(OC(CO)C3(OC9(OC(CO)C(OC8(OC(CO)C(OC1(OC(CO)C(O)C(O)C(NC(=O)C)1))C(OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)NC(CCCCNC(CNC(CNC(CNC(CNC(CNC(=O)C(C)NC(=O)C(CCCCNC(CNC(CNC(CNC(CNC(C[N+])=O)=O)=O)=O)=O)NC(=O)CCC(NC(=O)C(C)NC(=O)C(C)OC7(C(OC6(OC(CO)C(OC5(OC(CO)C(OC2(OC(CO)C(O)C(O)C(NC(=O)C)2))C(OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)NC(CCCCNC(CNC(CNC(CNC(CNC(CNC(=O)C(C)NC(=O)C(CCCCNC(CNC(CNC(CNC(CNC(C[N+])=O)=O)=O)=O)=O)NC(=O)CCC(NC(=O)C(C)NC(=O)C(C)OC3C(NC(C)=O)4)C(=O)N)=O)=O)=O)=O)=O)C(NC(C)C([O-])=O)=O)C(=O)N)C(NC(C)=O)5))C(O)C(NC(=O)C)6))C(CO)OC(O)C(NC(C)=O)7))C(=O)N)=O)=O)=O)=O)=O)C(NC(C)C([O-])=O)=O)C(=O)N)C(NC(C)=O)8))C(O)C(NC(=O)C)9))))C)C)C)C)C)C" cannot be used as a page name in this wiki.



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