Citrusin III
PubChem CID: 85632473
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| Compound Synonyms | Citrusin III, CHEBI:231088, 139626-30-5, 15-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-3,6-bis(2-methylpropyl)-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,20,23-heptone |
|---|---|
| Topological Polar Surface Area | 227.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Inchi Key | JXSBDUVWEXYABO-UHFFFAOYSA-N |
| Rotatable Bond Count | 7.0 |
| Heavy Atom Count | 52.0 |
| Compound Name | Citrusin III |
| Description | Isolated from Citrus sinensis (orange). Citrusin III is found in sweet orange and citrus. |
| Exact Mass | 727.39 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 727.39 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1320.0 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 727.8 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 15-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-3,6-bis(2-methylpropyl)-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,20,23-heptone |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C36H53N7O9/c1-20(2)15-24-32(48)41-26(16-21(3)4)35(51)42-13-5-7-28(42)34(50)40-25(17-22-9-11-23(45)12-10-22)31(47)37-18-30(46)38-27(19-44)36(52)43-14-6-8-29(43)33(49)39-24/h9-12,20-21,24-29,44-45H,5-8,13-19H2,1-4H3,(H,37,47)(H,38,46)(H,39,49)(H,40,50)(H,41,48) |
| Smiles | CC(C)CC1C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NCC(=O)NC(C(=O)N3CCCC3C(=O)N1)CO)CC4=CC=C(C=C4)O)CC(C)C |
| Xlogp | 1.8 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C36H53N7O9 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all