Isolimonic acid 16->17-lactone
PubChem CID: 25022666
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| Compound Synonyms | Isolimonic acid 16->17-lactone, CHEBI:173184, 3-[7-(uran-3-yl)-1,8,15,15-tetramethyl-5,18-dioxo-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecan-12-yl]-3-hydroxypropanoic acid |
|---|---|
| Topological Polar Surface Area | 136.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Description | Constituent of Citrus subspecies Isolimonic acid 16->17-lactone is found in citrus. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 993.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[7-(furan-3-yl)-1,8,15,15-tetramethyl-5,18-dioxo-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecan-12-yl]-3-hydroxypropanoic acid |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Is Pains | False |
| Molecular Formula | C26H32O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SZSLZBYOLTYIOE-UHFFFAOYSA-N |
| Fcsp3 | 0.7307692307692307 |
| Rotatable Bond Count | 4.0 |
| Synonyms | Isolimonic acid 16->17-lactone |
| Compound Name | Isolimonic acid 16->17-lactone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 488.205 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 488.205 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 488.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3343188857142874 |
| Inchi | InChI=1S/C26H32O9/c1-22(2)15-9-16(27)24(4)14(25(15,12-33-22)17(28)10-18(29)30)5-7-23(3)19(13-6-8-32-11-13)34-21(31)20-26(23,24)35-20/h6,8,11,14-15,17,19-20,28H,5,7,9-10,12H2,1-4H3,(H,29,30) |
| Smiles | CC1(C2CC(=O)C3(C(C2(CO1)C(CC(=O)O)O)CCC4(C35C(O5)C(=O)OC4C6=COC=C6)C)C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Aurantium (Plant) Rel Props:Source_db:cmaup_ingredients