Difference between revisions of "CPD-23708"

Latest revision as of 11:17, 18 March 2021

common-name:
- (3β,9β)-4α-demethyl-4α-carboxy-9,19-cyclolanost-24-en-3-ol
inchi-key:
- ghmalmmxvubofv-twoguosysa-m
molecular-weight:
- 455.699
smiles:
- cc(c)=ccc[c@@h](c)[c@h]3(cc[c@@]4(c)([c@@h]1(cc[c@h]5([c@@](c([o-])=o)(c)[c@@h](o)cc[c@@]2(c[c@@]12cc[c@](c)34)5))))

@@ Line 1: / Line 1: @@
 [[Category:metabolite]]
-== Metabolite CPD-14704 ==
+== Metabolite CPD-23708 ==
 * common-name:
-** 4-hydroxy-2-nonenal-glutathione conjugate
+** (3&beta;,9&beta;)-4&alpha;-demethyl-4&alpha;-carboxy-9,19-cyclolanost-24-en-3-ol
-* smiles:
-** cccccc(o)c(c[ch]=o)scc(nc(=o)ccc([n+])c(=o)[o-])c(=o)ncc([o-])=o
 * inchi-key:
-** nokrnjlendlskm-uhfffaoysa-m
+** ghmalmmxvubofv-twoguosysa-m
 * molecular-weight:
-** 462.537
+** 455.699
+* smiles:
+** cc(c)=ccc[c@@h](c)[c@h]3(cc[c@@]4(c)([c@@h]1(cc[c@h]5([c@@](c([o-])=o)(c)[c@@h](o)cc[c@@]2(c[c@@]12cc[c@](c)34)5))))
 == Reaction(s) known to consume the compound ==
-* [[RXN-13675]]
+* [[RXN-21830]]
 == Reaction(s) known to produce the compound ==
-* [[RXN-13673]]
+* [[RXN-21829]]
 == Reaction(s) of unknown directionality ==
-{{#set: common-name=4-hydroxy-2-nonenal-glutathione conjugate}}
+{{#set: common-name=(3&beta;,9&beta;)-4&alpha;-demethyl-4&alpha;-carboxy-9,19-cyclolanost-24-en-3-ol}}
-{{#set: inchi-key=inchikey=nokrnjlendlskm-uhfffaoysa-m}}
+{{#set: inchi-key=inchikey=ghmalmmxvubofv-twoguosysa-m}}
-{{#set: molecular-weight=462.537}}
+{{#set: molecular-weight=455.699}}