Calamin
PubChem CID: 131752311
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Calamin, Onguent de calamine |
|---|---|
| Topological Polar Surface Area | 156.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Inchi Key | DQSNUOLMAKKASD-KUNOYEQWSA-N |
| Rotatable Bond Count | 6.0 |
| Synonyms | Onguent de calamine |
| Heavy Atom Count | 37.0 |
| Compound Name | Calamin |
| Description | Constituent of calamondin seeds (Citrus reticulata). Calamin is found in citrus. |
| Exact Mass | 520.231 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 520.231 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 520.6 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | methyl (3S)-3-[(1R,2S,3R,6R,10S,11S,14S)-11-(furan-3-yl)-3-hydroxy-5-(2-hydroxypropan-2-yl)-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 | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C27H36O10/c1-23(2,33)18-17(30)19(31)26(5)14(25(18,4)15(28)11-16(29)34-6)7-9-24(3)20(13-8-10-35-12-13)36-22(32)21-27(24,26)37-21/h8,10,12,14-15,18-21,28,31,33H,7,9,11H2,1-6H3/t14?,15-,18?,19-,20-,21+,24-,25-,26-,27+/m0/s1 |
| Smiles | C[C@@]12CCC3[C@]([C@@]14[C@H](O4)C(=O)O[C@H]2C5=COC=C5)([C@H](C(=O)C([C@]3(C)[C@H](CC(=O)OC)O)C(C)(C)O)O)C |
| Xlogp | 1.6 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C27H36O10 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:fooddb_chem_all