methyl (3S)-3-[(1R,2S,6S,10S,11S,14S)-11-(furan-3-yl)-3-hydroxy-2,6,10-trimethyl-4,13-dioxo-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]-3-hydroxypropanoate
PubChem CID: 131752313
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 136.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | HMNKPIJMXBZMJF-IHGWNHGOSA-N |
| Rotatable Bond Count | 5.0 |
| State | Solid |
| Synonyms | Methyl (3S)-3-[(1R,2S,6S,10S,11R,14S)-11-(furan-3-yl)-3-hydroxy-2,6,10-trimethyl-4,13-dioxo-12,15-dioxatetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan-6-yl]-3-hydroxypropanoic acid |
| Heavy Atom Count | 33.0 |
| Compound Name | methyl (3S)-3-[(1R,2S,6S,10S,11S,14S)-11-(furan-3-yl)-3-hydroxy-2,6,10-trimethyl-4,13-dioxo-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]-3-hydroxypropanoate |
| Kingdom | Organic compounds |
| Description | Constituent of calamondin seeds (Citrus reticulata). Retrocalamin is found in citrus. |
| Exact Mass | 462.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.189 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 889.0 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 462.5 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | methyl (3S)-3-[(1R,2S,6S,10S,11S,14S)-11-(furan-3-yl)-3-hydroxy-2,6,10-trimethyl-4,13-dioxo-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]-3-hydroxypropanoate |
| Total Atom Stereocenter Count | 9.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Total Bond Stereocenter Count | 0.0 |
| Class | Naphthopyrans |
| Inchi | InChI=1S/C24H30O9/c1-21(15(26)9-16(27)30-4)10-13(25)17(28)23(3)14(21)5-7-22(2)18(12-6-8-31-11-12)32-20(29)19-24(22,23)33-19/h6,8,11,14-15,17-19,26,28H,5,7,9-10H2,1-4H3/t14?,15-,17?,18-,19+,21-,22-,23-,24+/m0/s1 |
| Smiles | C[C@@]12CCC3[C@@](CC(=O)C([C@]3([C@@]14[C@H](O4)C(=O)O[C@H]2C5=COC=C5)C)O)(C)[C@H](CC(=O)OC)O |
| Xlogp | 1.1 |
| Superclass | Organoheterocyclic compounds |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Naphthopyrans |
| Molecular Formula | C24H30O9 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:fooddb_chem_all