Ketomycin
PubChem CID: 19489
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| Compound Synonyms | Ketomycin, 23364-22-9, (R)-alpha-Oxo-3-cyclohexene-1-acetic acid, 2-[(1R)-cyclohex-3-en-1-yl]-2-oxoacetic acid, Antibiotic R-3, (R)-2-(Cyclohex-3-en-1-yl)-2-oxoacetic acid, Antibiotic T 86A, 3-Cyclohexene-1-acetic acid, alpha-oxo-, (R)- (9CI), Cyclohexenyl-1-glyoxalic acid, BRN 2964900, 3-Cyclohexene-1-acetic acid, alpha-oxo-, (R)-, 3-Cyclohexene-1-glyoxylic acid, (R)-, starbld0000865, (R)-3-Cyclohexenylglyoxylsaure, DTXSID00946035, AKOS040746953, (Cyclohex-3-en-1-yl)(oxo)acetic acid, HY-116936 |
|---|---|
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 11.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 205.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 2-[(1R)-cyclohex-3-en-1-yl]-2-oxoacetic acid |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C8H10O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XJVDGWZMESEVTD-LURJTMIESA-N |
| Fcsp3 | 0.5 |
| Logs | -1.317 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.284 |
| Compound Name | Ketomycin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 154.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 154.063 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 154.16 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.3883229999999998 |
| Inchi | InChI=1S/C8H10O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-2,6H,3-5H2,(H,10,11)/t6-/m0/s1 |
| Smiles | C1C[C@H](CC=C1)C(=O)C(=O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Umbrosum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Allium Ampeloprasum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Artemisia Iwayomogi (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Drimia Altissima (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Helenium Amarum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Scutellaria Viscidula (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Senecio Retrorsus (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Source_db:cmaup_ingredients