Main compound image
(4S)-4-amino-5-((2R)-1-(carboxymethylamino)-3-((6S)-2,6-dihydroxy-6-((3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-3-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylheptan-3-ylthio)-1-oxopropan-2-ylamino)-5-oxopentanoic acid
  • Other Name: (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(6S)-2,6-dihydroxy-6-[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
  • InChIKey: IMBKMQHOHNTZRB-SHXYBYRDSA-N
  • InChI: InChI=1S/C46H79N3O15S/c1-41(2)28-12-17-44(6)29(43(28,5)15-13-30(41)64-40-37(57)36(56)35(55)27(21-50)63-40)19-26(51)34-23(11-16-45(34,44)7)46(8,62)18-14-31(42(3,4)61)65-22-25(38(58)48-20-33(53)54)49-32(52)10-9-24(47)39(59)60/h23-31,34-37,40,50-51,55-57,61-62H,9-22,47H2,1-8H3,(H,48,58)(H,49,52)(H,53,54)(H,59,60)/t23-,24-,25-,26+,27+,28-,29+,30-,31?,34-,35+,36-,37+,40-,43-,44+,45+,46-/m0/s1
  • SMILES: C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C[C@H]([C@H]4[C@]3(CC[C@@H]4[C@](C)(CCC(C(C)(C)O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O)C)O)C)(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
  • Exact Mass: 945.52319
  • Molecular Formula: C46H79N3O15S
  • Compound CID: pubchemlite137662332 pubchem137662332
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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