Rollinone
PubChem CID: 130310
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| Compound Synonyms | Rollinone, 92594-03-1, 5-[11-hydroxy-11-[5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one, 3-[13-hydroxy-13-[5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl]-12-oxotridecyl]-5-methyloxolan-2-one, 2,4-cis-Trilobacinone, DTXSID70919074, AKOS040753809, 2(3H)-Furanone, dihydro-3-(13-hydroxy-13-(octahydro-5'-(1-hydroxyundecyl)(2,2'-bifuran)-5-yl)-12-oxotridecyl)-5-methyl-, 5-{11-Hydroxy-11-[5'-(1-hydroxyundecyl)[2,2'-bioxolan]-5-yl]undecyl}-3-(2-oxopropyl)oxolan-2-one |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 44.0 |
| Description | Constituent of Annona reticulata (custard apple) and Annona squamosa (sugar apple). Bullatacinone is found in custard apple and fruits. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 788.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-[11-hydroxy-11-[5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one |
| Nih Violation | True |
| Class | Fatty Acyls |
| Xlogp | 9.4 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Fatty alcohols |
| Molecular Formula | C37H66O7 |
| Inchi Key | KGGVWMAPBXIMEM-UHFFFAOYSA-N |
| Rotatable Bond Count | 25.0 |
| Synonyms | 2,4-cis-Asimicinone, Isoannonareticin, Isorolliniastatin 2, Asimicinone, 2,4-trans-Trilobacinone, Bullatacinone, 2,4-trans-Asimicinone, Rollinone |
| Compound Name | Rollinone |
| Kingdom | Organic compounds |
| Exact Mass | 622.481 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 622.481 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 622.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Inchi | InChI=1S/C37H66O7/c1-3-4-5-6-7-11-14-17-20-31(39)33-22-24-35(43-33)36-25-23-34(44-36)32(40)21-18-15-12-9-8-10-13-16-19-30-27-29(26-28(2)38)37(41)42-30/h29-36,39-40H,3-27H2,1-2H3 |
| Smiles | CCCCCCCCCCC(C1CCC(O1)C2CCC(O2)C(CCCCCCCCCCC3CC(C(=O)O3)CC(=O)C)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Annonaceous acetogenins |
- 1. Outgoing r'ship
FOUND_INto/from Annona Reticulata (Plant) Rel Props:Source_db:fooddb_chem_all