Difference between revisions of "CPD-10600"

Latest revision as of 11:18, 18 March 2021

common-name:
- 4-hydroxybenzoyl-acetyl-coa
smiles:
- cc(c)(c(o)c(=o)nccc(=o)nccsc(=o)cc(=o)c1(c=cc(o)=cc=1))cop(=o)(op(=o)(occ2(c(op([o-])(=o)[o-])c(o)c(o2)n4(c3(=c(c(n)=nc=n3)n=c4))))[o-])[o-]
inchi-key:
- ovqojjjxnyhopr-fueukbnzsa-j
molecular-weight:
- 925.647

@@ Line 1: / Line 1: @@
 [[Category:metabolite]]
-== Metabolite CPD-7000 ==
+== Metabolite CPD-10600 ==
 * common-name:
-** isobutanal
+** 4-hydroxybenzoyl-acetyl-coa
 * smiles:
-** cc(c)[ch]=o
+** cc(c)(c(o)c(=o)nccc(=o)nccsc(=o)cc(=o)c1(c=cc(o)=cc=1))cop(=o)(op(=o)(occ2(c(op([o-])(=o)[o-])c(o)c(o2)n4(c3(=c(c(n)=nc=n3)n=c4))))[o-])[o-]
 * inchi-key:
-** amimrnsirudhcm-uhfffaoysa-n
+** ovqojjjxnyhopr-fueukbnzsa-j
 * molecular-weight:
-** 72.107
+** 925.647
 == Reaction(s) known to consume the compound ==
-* [[RXN-7657]]
+* [[RXN-11246]]
 == Reaction(s) known to produce the compound ==
-* [[RXN-7657]]
+* [[RXN-11245]]
 == Reaction(s) of unknown directionality ==
-{{#set: common-name=isobutanal}}
+{{#set: common-name=4-hydroxybenzoyl-acetyl-coa}}
-{{#set: inchi-key=inchikey=amimrnsirudhcm-uhfffaoysa-n}}
+{{#set: inchi-key=inchikey=ovqojjjxnyhopr-fueukbnzsa-j}}
-{{#set: molecular-weight=72.107}}
+{{#set: molecular-weight=925.647}}