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2-[methyl-[(E)-octadec-9-enoyl]amino]acetic acid

PubChem CID: 5879967

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Compound Synonyms N-Oleoylsarcosine, 2-[methyl-[(E)-octadec-9-enoyl]amino]acetic acid, Medialanic acid, Glycine, (Z)-, SCHEMBL220435, SCHEMBL2557574, DTXSID60859192, NSC96995, MFCD00049381, N-Methyl-N-[(9E)-octadec-9-enoyl]glycine, NS00003064, (E)-2-(N-methyloctadec-9-enamido)acetic acid
Topological Polar Surface Area 57.6
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 25.0
Isotope Atom Count 0.0
Molecular Complexity 366.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 2-[methyl-[(E)-octadec-9-enoyl]amino]acetic acid
Prediction Hob 0.0
Xlogp 6.8
Molecular Formula C21H39NO3
Prediction Swissadme 0.0
Inchi Key DIOYAVUHUXAUPX-ZHACJKMWSA-N
Fcsp3 0.8095238095238095
Logs -3.813
Rotatable Bond Count 17.0
Logd 3.331
Compound Name 2-[methyl-[(E)-octadec-9-enoyl]amino]acetic acid
Prediction Hob Swissadme 0.0
Exact Mass 353.293
Formal Charge 0.0
Monoisotopic Mass 353.293
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 353.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 1.0
Esol -5.127991399999999
Inchi InChI=1S/C21H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)22(2)19-21(24)25/h10-11H,3-9,12-19H2,1-2H3,(H,24,25)/b11-10+
Smiles CCCCCCCC/C=C/CCCCCCCC(=O)N(C)CC(=O)O
Nring 0.0
Defined Bond Stereocenter Count 1.0

  • 1. Outgoing r'ship FOUND_IN to/from Acorus Gramineus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Acorus Tatarinowii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Allium Sativum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Brassica Juncea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Bupleurum Chinense (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Bupleurum Falcatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Bupleurum Scorzonerifolium (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Pogostemon Cablin (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Sinapis Alba (Plant) Rel Props:Source_db:cmaup_ingredients
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