calcium
PubChem CID: 6365309
Connections displayed (default: 10).
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| Topological Polar Surface Area | 40.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 295.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | calcium, (9E,12E,15E)-octadeca-9,12,15-trienoate |
| Prediction Hob | 1.0 |
| Molecular Formula | C18H29CaO2+ |
| Prediction Swissadme | 0.0 |
| Inchi Key | URPOYURDCLCHHB-ICUOVBAUSA-M |
| Fcsp3 | 0.6111111111111112 |
| Logs | -4.251 |
| Rotatable Bond Count | 12.0 |
| Logd | 4.251 |
| Compound Name | calcium, (9E,12E,15E)-octadeca-9,12,15-trienoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 317.179 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 317.179 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 317.5 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 3.0 |
| Inchi | InChI=1S/C18H30O2.Ca/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20, /h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20), /q, +2/p-1/b4-3+,7-6+,10-9+, |
| Smiles | CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)[O-].[Ca+2] |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Bupleurum Chinense (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ephedra Sinica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Ulmus Pumila (Plant) Rel Props:Source_db:cmaup_ingredients