CID 326240
PubChem CID: 326240
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| Compound Synonyms | Nomilin, 1063-77-0, NSC297134, [7-(Furan-3-yl)-1,8,12,17,17-pentamethyl-5,15,20-trioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-13-yl] acetate, 1-(Acetyloxy)-1,2-dihydroobacunoic acid eta-lactone, NSC-297134, 1-(Acetyloxy)-1,2-dihydroobacunoic acid .epislon.-lactone, Obacunoic acid, 1-(acetyloxy)-1,2-dihydro-, eta-lactone, DTXSID50909978, AKOS032962050, AS-15250, [(1R,2R,4S,7S,8S,11R,12R,18R)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15,20-trioxo-3,6,16-trioxapentacyclo[9.9.0.0^{2,4.0^{2,8.0^{12,18]icosan-13-yl] acetate, 8-(Furan-3-yl)-1,1,5a,7a,11b-pentamethyl-3,10,12-trioxohexadecahydrooxireno[4',5']pyrano[4',3':5,6]naphtho[2,1-c]oxepin-5-yl acetate |
|---|---|
| Topological Polar Surface Area | 122.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 37.0 |
| Description | Constituent of grapefruit (Citrus paradisi). Nomilin is found in lemon, sweet orange, and citrus. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15,20-trioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-13-yl] acetate |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Xlogp | 2.6 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Triterpenoids |
| Molecular Formula | C28H34O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KPDOJFFZKAUIOE-UHFFFAOYSA-N |
| Fcsp3 | 0.7142857142857143 |
| Rotatable Bond Count | 3.0 |
| Synonyms | 1-(Acetyloxy)-1,2-dihydroobacunoic acid .epislon.-lactone, 1-(Acetyloxy)-1,2-dihydroobacunoic acid eta-lactone, Nomilin, Obacunoic acid, 1-(acetyloxy)-1,2-dihydro-, eta-lactone, 7-(Furan-3-yl)-1,8,12,17,17-pentamethyl-5,15,20-trioxo-3,6,16-trioxapentacyclo[9.9.0.0²,⁴.0²,⁸.0¹²,¹⁸]icosan-13-yl acetic acid |
| Compound Name | CID 326240 |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 514.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 514.22 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 514.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -4.551440200000001 |
| Inchi | InChI=1S/C28H34O9/c1-14(29)34-19-12-20(31)36-24(2,3)17-11-18(30)27(6)16(26(17,19)5)7-9-25(4)21(15-8-10-33-13-15)35-23(32)22-28(25,27)37-22/h8,10,13,16-17,19,21-22H,7,9,11-12H2,1-6H3 |
| Smiles | CC(=O)OC1CC(=O)OC(C2C1(C3CCC4(C(OC(=O)C5C4(C3(C(=O)C2)C)O5)C6=COC=C6)C)C)(C)C |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Limonoids |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Limon (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Citrus Maxima (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Citrus Medica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all - 6. Outgoing r'ship
FOUND_INto/from Citrus Wilsonii (Plant) Rel Props:Source_db:cmaup_ingredients