ibrutinib mercapturic acid
- Other Name: Ibrutinib mercapturic acid
- InChIKey: WODBEFZYGPUXDB-QPPBQGQZSA-N
- InChI: InChI=1S/C30H33N7O5S/c1-19(38)34-24(30(40)41)17-43-15-13-25(39)36-14-5-6-21(16-36)37-29-26(28(31)32-18-33-29)27(35-37)20-9-11-23(12-10-20)42-22-7-3-2-4-8-22/h2-4,7-12,18,21,24H,5-6,13-17H2,1H3,(H,34,38)(H,40,41)(H2,31,32,33)/t21-,24+/m1/s1
- SMILES: CC(=O)N[C@@H](CSCCC(=O)N1CCC[C@H](C1)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)N)C(=O)O
- Exact Mass: 603.22639
- Molecular Formula: C30H33N7O5S
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Compound CID:
169502202
169502202
Hidden Reactions Filter
Some biological reactions link very small precursors (e.g. CO₂, acetate) to much larger products.
These reactions are correct, but they can create unrealistic shortest paths and connect otherwise separate parts of the graph.
To keep the overview readable, FAIR-TPs hides six such reactions where a <60 Da precursor leads to a >300 Da product in the visualisations.
You can have all these paths in the download output.
You can have all these paths in the download output.
Hidden reaction pairs (precursor → product):
- Acetate → N-(2-benzoyl-4-chlorophenyl)-2-acetamidoacetamide
- Acetate → N-(2-benzoyl-4-chlorophenyl)-2-acetamido-n-methylacetamide
- Carbon dioxide → Formylmethanofuran
- Acrolein → Chembl3706542
- Ethylene oxide → Acetyl-coa
- Formaldehyde → S-hydroxymethylglutathione
Note: In the graph output, up to 100 compounds are displayed for faster visualization. For the full output, please use the export files.
Click on a node or edge to see details here.