Difference between revisions of "Manual"

Revision as of 13:45, 14 January 2021

smiles:
- ccc(c)c(=o)sccnc(=o)ccnc(=o)c(o)c(c)(c)cop(=o)(op(=o)(occ1(c(op([o-])(=o)[o-])c(o)c(o1)n3(c2(=c(c(n)=nc=n2)n=c3))))[o-])[o-]
common-name:
- 2-methylbutanoyl-coa
inchi-key:
- lynvnydeqmmnmz-xgxnyeovsa-j
molecular-weight:
- 847.62

@@ Line 1: / Line 1: @@
 [[Category:metabolite]]
-== Metabolite CPD-13912 ==
+== Metabolite 2-METHYL-BUTYRYL-COA ==
 * smiles:
-** c(c(c(o)c(c([o-])=o)(c([o-])=o)o)o)o
+** ccc(c)c(=o)sccnc(=o)ccnc(=o)c(o)c(c)(c)cop(=o)(op(=o)(occ1(c(op([o-])(=o)[o-])c(o)c(o1)n3(c2(=c(c(n)=nc=n2)n=c3))))[o-])[o-]
 * common-name:
-** 2-carboxy-l-threo-pentonate
+** 2-methylbutanoyl-coa
 * inchi-key:
-** cqirjdzgdxtxkf-uhfffaoysa-l
+** lynvnydeqmmnmz-xgxnyeovsa-j
 * molecular-weight:
-** 208.124
+** 847.62
 == Reaction(s) known to consume the compound ==
+* [[2-METHYLACYL-COA-DEHYDROGENASE-RXN]]
+* [[2KETO-3METHYLVALERATE-RXN]]
+* [[MBCOA-DHLIPOAMIDE-RXN]]
 == Reaction(s) known to produce the compound ==
-* [[RXN-12871]]
+* [[2-METHYLACYL-COA-DEHYDROGENASE-RXN]]
+* [[2KETO-3METHYLVALERATE-RXN]]
+* [[MBCOA-DHLIPOAMIDE-RXN]]
 == Reaction(s) of unknown directionality ==
-{{#set: common-name=2-carboxy-l-threo-pentonate}}
+{{#set: common-name=2-methylbutanoyl-coa}}
-{{#set: inchi-key=inchikey=cqirjdzgdxtxkf-uhfffaoysa-l}}
+{{#set: inchi-key=inchikey=lynvnydeqmmnmz-xgxnyeovsa-j}}
-{{#set: molecular-weight=208.124}}
+{{#set: molecular-weight=847.62}}