2(5H)-Furanone, 3-[2-hydroxy-7-[tetrahydro-5-(1,4,5,6-tetrahydroxynonadecyl)-2-furanyl]heptyl]-5-methyl-
PubChem CID: 102149675
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| Compound Synonyms | Muricatin B, 160262-49-7, 2(5H)-Furanone, 3-[2-hydroxy-7-[tetrahydro-5-(1,4,5,6-tetrahydroxynonadecyl)-2-furanyl]heptyl]-5-methyl-, Muricatin B?, 2(5H)-Furanone, 3-(2-hydroxy-7-(tetrahydro-5-(1,4,5,6-tetrahydroxynonadecyl)-2-furanyl)heptyl)-5-methyl-, DTXSID701111099 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 137.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC1CCCCCCCC1CCCC1 |
| Np Classifier Class | Acetogenins |
| Deep Smiles | CCCCCCCCCCCCCCCCCCCCCCCO5)CCCCCCCC=CCOC5=O)))C)))))O)))))))))))O))))O))O))O |
| Heavy Atom Count | 43.0 |
| Classyfire Class | Fatty acyls |
| Scaffold Graph Node Level | OC1OCCC1CCCCCCCC1CCCO1 |
| Classyfire Subclass | Fatty alcohols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 758.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[2-hydroxy-7-[5-(1,4,5,6-tetrahydroxynonadecyl)oxolan-2-yl]heptyl]-2-methyl-2H-furan-5-one |
| Class | Fatty Acyls |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.6 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty alcohols |
| Gsk 4 400 Rule | False |
| Molecular Formula | C35H64O8 |
| Scaffold Graph Node Bond Level | O=C1OCC=C1CCCCCCCC1CCCO1 |
| Inchi Key | FGCDKPLSSBIFSL-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 26.0 |
| State | Solid |
| Synonyms | Muricatin b?, muricatin b, muricatin b (14-o-biglucoside-y-stearolactone) |
| Esol Class | Poorly soluble |
| Functional Groups | CC1=CCOC1=O, CO, COC |
| Compound Name | 2(5H)-Furanone, 3-[2-hydroxy-7-[tetrahydro-5-(1,4,5,6-tetrahydroxynonadecyl)-2-furanyl]heptyl]-5-methyl- |
| Kingdom | Organic compounds |
| Exact Mass | 612.46 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 612.46 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 612.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C35H64O8/c1-3-4-5-6-7-8-9-10-11-12-16-19-31(38)34(40)32(39)22-21-30(37)33-23-20-29(43-33)18-15-13-14-17-28(36)25-27-24-26(2)42-35(27)41/h24,26,28-34,36-40H,3-23,25H2,1-2H3 |
| Smiles | CCCCCCCCCCCCCC(C(C(CCC(C1CCC(O1)CCCCCC(CC2=CC(OC2=O)C)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Annonaceous acetogenins |
| Np Classifier Superclass | Linear polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Ipomoea Muricata (Plant) Rel Props:Reference:ISBN:9788185042084; ISBN:9788185042138 - 2. Outgoing r'ship
FOUND_INto/from Ipomoea Turbinata (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042084; ISBN:9788185042138