5-Hydroxycapsanthin-5,6-epoxide
PubChem CID: 157009893
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| Compound Synonyms | 5-Hydroxycapsanthin-5,6-epoxide |
|---|---|
| Topological Polar Surface Area | 90.3 |
| Hydrogen Bond Donor Count | 3.0 |
| Inchi Key | MTJZYEYMGZZYQD-OPMFDOCVSA-N |
| Rotatable Bond Count | 11.0 |
| Heavy Atom Count | 44.0 |
| Compound Name | 5-Hydroxycapsanthin-5,6-epoxide |
| Description | 5-hydroxycapsanthin-5,6-epoxide is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 5-hydroxycapsanthin-5,6-epoxide can be found in a number of food items such as red bell pepper, orange bell pepper, pepper (c. annuum), and green bell pepper, which makes 5-hydroxycapsanthin-5,6-epoxide a potential biomarker for the consumption of these food products. |
| Exact Mass | 602.397 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 602.397 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1360.0 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 602.8 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2E,4E,6E,8E,10E,12E,14E,16E,18E)-19-[(4S)-4,6-dihydroxy-2,2-dimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 9.0 |
| Inchi | InChI=1S/C39H54O5/c1-28(16-12-18-30(3)20-21-34(42)37(9)26-32(40)24-35(37,5)6)14-10-11-15-29(2)17-13-19-31(4)22-23-38-36(7,8)25-33(41)27-39(38,43)44-38/h10-23,32-33,40-41,43H,24-27H2,1-9H3/b11-10+,16-12+,17-13+,21-20+,23-22+,28-14+,29-15+,30-18+,31-19+/t32-,33-,37-,38?,39?/m0/s1 |
| Smiles | C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C12C(C[C@@H](CC1(O2)O)O)(C)C)/C=C/C=C(\C)/C=C/C(=O)[C@@]3(C[C@H](CC3(C)C)O)C |
| Xlogp | 9.1 |
| Defined Bond Stereocenter Count | 9.0 |
| Molecular Formula | C39H54O5 |
- 1. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:fooddb_chem_all