(S)-8-hydroxy-1-methoxy-, Z-9-heptadecene-4,6-diyn-3-one
PubChem CID: 44575261
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| Compound Synonyms | CHEMBL479891, BDBM50259759, (S)-8-hydroxy-1-methoxy-, Z-9-heptadecene-4,6-diyn-3-one |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 436.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | P34969 |
| Iupac Name | (Z,8S)-8-hydroxy-1-methoxyheptadec-9-en-4,6-diyn-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.1 |
| Molecular Formula | C18H26O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FJWBUWYAOLZOKU-GKUQOKNUSA-N |
| Fcsp3 | 0.6111111111111112 |
| Logs | -4.117 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.447 |
| Compound Name | (S)-8-hydroxy-1-methoxy-, Z-9-heptadecene-4,6-diyn-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 290.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 290.188 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 290.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.5571985999999995 |
| Inchi | InChI=1S/C18H26O3/c1-3-4-5-6-7-8-9-12-17(19)13-10-11-14-18(20)15-16-21-2/h9,12,17,19H,3-8,15-16H2,1-2H3/b12-9-/t17-/m0/s1 |
| Smiles | CCCCCCC/C=C\[C@@H](C#CC#CC(=O)CCOC)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all