Difference between revisions of "COUMARALDEHYDE"

Revision as of 18:59, 14 January 2021

common-name:
- 7-oxolithocholate
smiles:
- cc([ch]3(cc[ch]4([ch]2(c(=o)c[ch]1(cc(o)ccc(c)1[ch]2ccc(c)34)))))ccc(=o)[o-]
inchi-key:
- dxocdbgwdzayrq-aurdafmxsa-m
molecular-weight:
- 389.554

@@ Line 1: / Line 1: @@
 [[Category:metabolite]]
-== Metabolite CPD-13754 ==
+== Metabolite CPD-17275 ==
 * common-name:
-** 3-[(3as,4s,7as)-7a-methyl-1,5-dioxo-octahydro-1h-inden-4-yl]propanoyl-coa
+** 7-oxolithocholate
 * smiles:
-** cc(c)(c(o)c(=o)nccc(=o)nccsc(=o)ccc1(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-]
+** cc([ch]3(cc[ch]4([ch]2(c(=o)c[ch]1(cc(o)ccc(c)1[ch]2ccc(c)34)))))ccc(=o)[o-]
 * inchi-key:
-** iwnwmtzijpudpv-mdqhzgblsa-j
+** dxocdbgwdzayrq-aurdafmxsa-m
 * molecular-weight:
-** 983.77
+** 389.554
 == Reaction(s) known to consume the compound ==
-* [[RXN-12747]]
 == Reaction(s) known to produce the compound ==
-* [[RXN-12747]]
+* [[RXN-16033]]
 == Reaction(s) of unknown directionality ==
-{{#set: common-name=3-[(3as,4s,7as)-7a-methyl-1,5-dioxo-octahydro-1h-inden-4-yl]propanoyl-coa}}
+{{#set: common-name=7-oxolithocholate}}
-{{#set: inchi-key=inchikey=iwnwmtzijpudpv-mdqhzgblsa-j}}
+{{#set: inchi-key=inchikey=dxocdbgwdzayrq-aurdafmxsa-m}}
-{{#set: molecular-weight=983.77}}
+{{#set: molecular-weight=389.554}}