Muricin G
PubChem CID: 11082541
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| Compound Synonyms | muricin G, (2S)-2-methyl-4-((2R,13R)-2,8,13-trihydroxy-13-((2S,5S)-5-((Z,1S)-1-hydroxytridec-4-enyl)oxolan-2-yl)tridecyl)-2H-furan-5-one, (2S)-2-methyl-4-[(2R,13R)-2,8,13-trihydroxy-13-[(2S,5S)-5-[(Z,1S)-1-hydroxytridec-4-enyl]oxolan-2-yl]tridecyl]-2H-furan-5-one, CHEMBL501930, SCHEMBL5354979, CHEBI:176188, (2S)-2-methyl-4-[(2R,13R)-2,8,13-trihydroxy-13-[(2S,5S)-5-[(Z,1S)-1-hydroxytridec-4-enyl]oxolan-2-yl]tridecyl]-2H-uran-5-one, 358722-32-4 |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 766.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2S)-2-methyl-4-[(2R,13R)-2,8,13-trihydroxy-13-[(2S,5S)-5-[(Z,1S)-1-hydroxytridec-4-enyl]oxolan-2-yl]tridecyl]-2H-furan-5-one |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 7.7 |
| Is Pains | False |
| Molecular Formula | C35H62O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CYINDKRPEUGVGU-PMSOOGMSSA-N |
| Fcsp3 | 0.8571428571428571 |
| Rotatable Bond Count | 25.0 |
| Compound Name | Muricin G |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 594.45 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 594.45 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 594.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.710318800000005 |
| Inchi | InChI=1S/C35H62O7/c1-3-4-5-6-7-8-9-10-11-15-21-31(38)33-23-24-34(42-33)32(39)22-17-16-19-29(36)18-13-12-14-20-30(37)26-28-25-27(2)41-35(28)40/h10-11,25,27,29-34,36-39H,3-9,12-24,26H2,1-2H3/b11-10-/t27-,29?,30+,31-,32+,33-,34-/m0/s1 |
| Smiles | CCCCCCCC/C=C\CC[C@@H]([C@@H]1CC[C@H](O1)[C@@H](CCCCC(CCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Muricata (Plant) Rel Props:Source_db:cmaup_ingredients