Muricatocin B
PubChem CID: 133072
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| Compound Synonyms | Muricatocin A, Muricatocin B, 167172-79-4, 2-methyl-4-[2,8,10,13-tetrahydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl]-2H-furan-5-one, 5-Methyl-3-(2,8,10,13-tetrahydroxy-13-(tetrahydro-5-(1-hydroxytridecyl)-2-furanyl)tridecyl)-2(5H)-furanone, DTXSID20937288, 167355-38-6, 2(5H)-Furanone, 5-methyl-3-(2,8,10,13-tetrahydroxy-13-(tetrahydro-5-(1-hydroxytridecyl)-2-furanyl)tridecyl)-, 5-Methyl-3-{2,8,10,13-tetrahydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl}furan-2(5H)-one |
|---|---|
| Topological Polar Surface Area | 137.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 43.0 |
| Description | Constituent of the leaves of Annona muricata (soursop). Muricatocin B is found in fruits. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 758.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methyl-4-[2,8,10,13-tetrahydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl]-2H-furan-5-one |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 7.4 |
| Is Pains | False |
| Molecular Formula | C35H64O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QAIKIRDKCUWJQV-UHFFFAOYSA-N |
| Fcsp3 | 0.9142857142857144 |
| Rotatable Bond Count | 26.0 |
| Synonyms | Muricatocin B, Muricatocin A, Muricatocin C |
| Compound Name | Muricatocin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 612.46 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 612.46 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 612.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.611111800000004 |
| Inchi | InChI=1S/C35H64O8/c1-3-4-5-6-7-8-9-10-11-15-18-31(39)33-21-22-34(43-33)32(40)20-19-30(38)25-29(37)17-14-12-13-16-28(36)24-27-23-26(2)42-35(27)41/h23,26,28-34,36-40H,3-22,24-25H2,1-2H3 |
| Smiles | CCCCCCCCCCCCC(C1CCC(O1)C(CCC(CC(CCCCCC(CC2=CC(OC2=O)C)O)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