This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration. This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration.

[(2S)-2,3-bis[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]propyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

PubChem CID: 163078071

Connections displayed (default: 10).
Loading graph...

ℹ️ Click here to know more about the properties
Topological Polar Surface Area 225.0
Hydrogen Bond Donor Count 8.0
Heavy Atom Count 47.0
Isotope Atom Count 0.0
Molecular Complexity 929.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 11.0
Iupac Name [(2S)-2,3-bis[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]propyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
Prediction Hob 0.0
Xlogp 1.7
Molecular Formula C33H56O14
Prediction Swissadme 0.0
Inchi Key ZUUWWIILVOPVBP-SUCACYBJSA-N
Fcsp3 0.7878787878787878
Logs -3.324
Rotatable Bond Count 23.0
Logd -0.447
Compound Name [(2S)-2,3-bis[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]propyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
Prediction Hob Swissadme 0.0
Exact Mass 676.367
Formal Charge 0.0
Monoisotopic Mass 676.367
Hydrogen Bond Acceptor Count 14.0
Molecular Weight 676.8
Covalent Unit Count 1.0
Total Atom Stereocenter Count 11.0
Total Bond Stereocenter Count 3.0
Esol -3.608041400000002
Inchi InChI=1S/C33H56O14/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(36)43-20-22(45-33-31(42)29(40)27(38)24(19-35)47-33)21-44-32-30(41)28(39)26(37)23(18-34)46-32/h3-4,6-7,9-10,22-24,26-35,37-42H,2,5,8,11-21H2,1H3/b4-3-,7-6-,10-9-/t22-,23-,24-,26+,27+,28+,29+,30-,31-,32-,33-/m1/s1
Smiles CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O
Nring 2.0
Defined Bond Stereocenter Count 3.0

  • 1. Outgoing r'ship FOUND_IN to/from Ballota Lanata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Derris Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Eucalyptus Ovata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Gentiana Arisanensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Solanum Dulcamara (Plant) Rel Props:Source_db:cmaup_ingredients
Back to Browse   Back to Home