chembl3706471
- Other Name: (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[[5-[2-[[(1R,2R,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl]oxy]-1-hydroxy-2-oxo-1-thiophen-2-ylethyl]-2-hydroxy-2,3-dihydrothiophen-3-yl]sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
- InChIKey: IDVMMMDQUJJQSL-IGKFGGKMSA-O
- InChI: InChI=1S/C29H38N4O11S3/c1-33(2)16-8-13(9-17(33)24-23(16)44-24)43-28(41)29(42,19-4-3-7-45-19)20-10-18(27(40)47-20)46-12-15(25(37)31-11-22(35)36)32-21(34)6-5-14(30)26(38)39/h3-4,7,10,13-18,23-24,27,40,42H,5-6,8-9,11-12,30H2,1-2H3,(H3-,31,32,34,35,36,37,38,39)/p+1/t13?,14-,15-,16-,17+,18?,23-,24+,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=CS4)(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: 715.17775
- Molecular Formula: C29H39N4O11S3+
-
Compound CID:
122197265
122197265
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.