chembl3706472
- Other Name: (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[[5-[1-(2,3-dihydroxy-2,3-dihydrothiophen-5-yl)-2-[[(1R,2R,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl]oxy]-1-hydroxy-2-oxoethyl]-2-hydroxy-2,3-dihydrothiophen-3-yl]sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
- InChIKey: HVYJSKYZSWTFRS-PFXNZLDZSA-O
- InChI: InChI=1S/C29H40N4O13S3/c1-33(2)14-5-11(6-15(33)23-22(14)46-23)45-28(43)29(44,18-7-16(34)26(41)48-18)19-8-17(27(42)49-19)47-10-13(24(38)31-9-21(36)37)32-20(35)4-3-12(30)25(39)40/h7-8,11-17,22-23,26-27,34,41-42,44H,3-6,9-10,30H2,1-2H3,(H3-,31,32,35,36,37,38,39,40)/p+1/t11?,12-,13-,14-,15+,16?,17?,22-,23+,26?,27?,29?/m0/s1
- SMILES: C[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)C(C4=CC(C(S4)O)O)(C5=CC(C(S5)O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O)C
- Exact Mass: 749.18323
- Molecular Formula: C29H41N4O13S3+
-
Compound CID:
122197266
122197266
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.