Main compound image
(S)-4-amino-5-((R)-1-(carboxymethylamino)-3-(2,3-dihydroxy-6-(5-hydroxy-7-(2-hydroxyethoxy)-4-oxo-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)methyl)tetrahydro-2H-pyran-2-yloxy)-4H-chromen-2-yl)phenylthio)-1-oxopropan-2-ylamino)-5-oxopentanoic acid
  • Other Name: (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2,3-dihydroxy-6-[5-hydroxy-7-(2-hydroxyethoxy)-4-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-2-yl]phenyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
  • InChIKey: UHYDBRGABTXPDS-LGIWGDEMSA-N
  • InChI: InChI=1S/C39H49N3O23S/c1-13-25(49)29(53)31(55)38(62-13)61-11-21-27(51)30(54)32(56)39(64-21)65-34-28(52)24-19(45)8-14(60-7-6-43)9-20(24)63-33(34)15-2-4-18(44)26(50)35(15)66-12-17(36(57)41-10-23(47)48)42-22(46)5-3-16(40)37(58)59/h2,4,8-9,13,16-17,21,25,27,29-32,38-39,43-45,49-51,53-56H,3,5-7,10-12,40H2,1H3,(H,41,57)(H,42,46)(H,47,48)(H,58,59)/t13-,16-,17-,21+,25-,27+,29+,30-,31+,32+,38+,39-/m0/s1
  • SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)OCCO)C5=C(C(=C(C=C5)O)O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O)O)O)O)O)O
  • Exact Mass: 959.24776
  • Molecular Formula: C39H49N3O23S
  • Compound CID: pubchemlite134158045 pubchem134158045
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.
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.

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