3-hydroxy-3-(4-sulfophenyl)butyryl-coa
- Other Name: 3-Hydroxy-3-(4-sulfophenyl)butyryl-CoA
- InChIKey: WPXHLUDKXALREI-UHFFFAOYSA-I
- InChI: InChI=1S/C31H46N7O21P3S2/c1-30(2,25(42)28(43)34-9-8-20(39)33-10-11-63-21(40)12-31(3,44)17-4-6-18(7-5-17)64(52,53)54)14-56-62(50,51)59-61(48,49)55-13-19-24(58-60(45,46)47)23(41)29(57-19)38-16-37-22-26(32)35-15-36-27(22)38/h4-7,15-16,19,23-25,29,41-42,44H,8-14H2,1-3H3,(H,33,39)(H,34,43)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)(H,52,53,54)/p-5
- SMILES: CC(C)(COP(=O)([O-])OP(=O)([O-])OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])C(C(=O)NCCC(=O)NCCSC(=O)CC(C)(C4=CC=C(C=C4)S(=O)(=O)[O-])O)O
- Exact Mass: 1004.10098
- Molecular Formula: C31H41N7O21P3S2-5
-
Compound CID:
146048090
146048090
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.