Muricin E
PubChem CID: 11092987
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| Compound Synonyms | muricin E, (2S)-4-((2R)-2-hydroxy-9-((2R,5S)-5-((1S)-1,7,8-trihydroxypentadecyl)oxolan-2-yl)nonyl)-2-methyl-2H-furan-5-one, (2S)-4-[(2R)-2-hydroxy-9-[(2R,5S)-5-[(1S)-1,7,8-trihydroxypentadecyl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one, CHEMBL447464, SCHEMBL5346751, CHEBI:171723, (2S)-4-[(2R)-2-hydroxy-9-[(2R,5S)-5-[(1S)-1,7,8-trihydroxypentadecyl]oxolan-2-yl]nonyl]-2-methyl-2H-uran-5-one, 358722-30-2 |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 696.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S)-4-[(2R)-2-hydroxy-9-[(2R,5S)-5-[(1S)-1,7,8-trihydroxypentadecyl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 7.3 |
| Is Pains | False |
| Molecular Formula | C33H60O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZJOXRHQHOYSIEO-SWOVDYHRSA-N |
| Fcsp3 | 0.9090909090909092 |
| Rotatable Bond Count | 24.0 |
| Compound Name | Muricin E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 568.434 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 568.434 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 568.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.400683200000003 |
| Inchi | InChI=1S/C33H60O7/c1-3-4-5-7-13-18-29(35)30(36)19-14-10-15-20-31(37)32-22-21-28(40-32)17-12-9-6-8-11-16-27(34)24-26-23-25(2)39-33(26)38/h23,25,27-32,34-37H,3-22,24H2,1-2H3/t25-,27+,28+,29?,30?,31-,32-/m0/s1 |
| Smiles | CCCCCCCC(C(CCCCC[C@@H]([C@@H]1CC[C@H](O1)CCCCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Muricata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all