Octadecanoic 1-14C acid
PubChem CID: 164708
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| Compound Synonyms | Octadecanoic 1-14C acid, 638-64-2, (114C)octadecanoic acid, Stearic-1-14C-acid, Stearic acid-carboxy-14C, (1-~14~C)Octadecanoic acid, SCHEMBL7215228, DTXSID90980367 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 1.0 |
| Molecular Complexity | 202.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (114C)octadecanoic acid |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 7.4 |
| Is Pains | False |
| Molecular Formula | C18H36O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QIQXTHQIDYTFRH-GTFORLLLSA-N |
| Fcsp3 | 0.9444444444444444 |
| Rotatable Bond Count | 16.0 |
| Compound Name | Octadecanoic 1-14C acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 286.275 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 286.275 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 286.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.745052700337999 |
| Inchi | InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)/i18+2 |
| Smiles | CCCCCCCCCCCCCCCCC[14C](=O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aristolochia Debilis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Bupleurum Sibiricum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cnidium Monnieri (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Codonopsis Pilosula (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Ephedra Sinica (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Gardenia Jasminoides (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Gmelina Arborea (Plant) Rel Props:Source_db:cmaup_ingredients