CID 13857944
PubChem CID: 13857944
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| Compound Synonyms | Cyclocalamin, CHEBI:190823, methyl 2-[7-(uran-3-yl)-18-hydroxy-1,8,12,15,15-pentamethyl-5,17-dioxo-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecan-13-yl]acetate |
|---|---|
| Topological Polar Surface Area | 125.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | QZEZEIDFGQZYKE-UHFFFAOYSA-N |
| Rotatable Bond Count | 4.0 |
| Heavy Atom Count | 36.0 |
| Compound Name | CID 13857944 |
| Description | Constituent of calamondin seeds (Citrus reticulata variety austera x Fortunella species). Cyclocalamin is found in citrus. |
| Exact Mass | 502.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 502.22 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 502.6 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 2-[7-(furan-3-yl)-18-hydroxy-1,8,12,15,15-pentamethyl-5,17-dioxo-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecan-13-yl]acetate |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C27H34O9/c1-23(2)18-17(29)19(30)26(5)14(25(18,4)15(35-23)11-16(28)32-6)7-9-24(3)20(13-8-10-33-12-13)34-22(31)21-27(24,26)36-21/h8,10,12,14-15,18-21,30H,7,9,11H2,1-6H3 |
| Smiles | CC1(C2C(=O)C(C3(C(C2(C(O1)CC(=O)OC)C)CCC4(C35C(O5)C(=O)OC4C6=COC=C6)C)C)O)C |
| Xlogp | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C27H34O9 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:fooddb_chem_all