(4S)-3,4-dihydroxy-2-octadec-11-enoylcyclohex-2-en-1-one
PubChem CID: 162972658
Connections displayed (default: 10).
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| Topological Polar Surface Area | 74.6 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 519.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (4S)-3,4-dihydroxy-2-octadec-11-enoylcyclohex-2-en-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 7.1 |
| Molecular Formula | C24H40O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DELLCCIWUUDBDI-QFIPXVFZSA-N |
| Fcsp3 | 0.75 |
| Logs | -3.367 |
| Rotatable Bond Count | 16.0 |
| Logd | 4.193 |
| Compound Name | (4S)-3,4-dihydroxy-2-octadec-11-enoylcyclohex-2-en-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 392.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 392.293 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 392.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.024896 |
| Inchi | InChI=1S/C24H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(25)23-21(26)18-19-22(27)24(23)28/h7-8,22,27-28H,2-6,9-19H2,1H3/t22-/m0/s1 |
| Smiles | CCCCCCC=CCCCCCCCCCC(=O)C1=C([C@H](CCC1=O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Gaudichaudii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Gentiana Makinoi (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Pandanus Tectorius (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Sarcococca Saligna (Plant) Rel Props:Source_db:cmaup_ingredients