beta-Carotene-5,6-monoepoxide
PubChem CID: 157010004
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| Compound Synonyms | beta-Carotene-5,6-monoepoxide |
|---|---|
| Topological Polar Surface Area | 12.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Inchi Key | RVCRIPILOFSMFG-UBYNCGHGSA-N |
| Rotatable Bond Count | 10.0 |
| Heavy Atom Count | 41.0 |
| Compound Name | beta-Carotene-5,6-monoepoxide |
| Description | Beta-carotene-5,6-monoepoxide is a member of the class of compounds known as xanthophylls. Xanthophylls are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone. Beta-carotene-5,6-monoepoxide is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Beta-carotene-5,6-monoepoxide can be found in a number of food items such as yellow bell pepper, potato, orange bell pepper, and pepper (c. annuum), which makes beta-carotene-5,6-monoepoxide a potential biomarker for the consumption of these food products. |
| Exact Mass | 552.433 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 552.433 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1260.0 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 552.9 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,2,6-trimethyl-1-[(1E,3Z,5E,7E,9E,11Z,13E,15Z,17Z)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-7-oxabicyclo[4.1.0]heptane |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 9.0 |
| Inchi | InChI=1S/C40H56O/c1-31(19-13-21-33(3)24-25-36-35(5)23-15-27-37(36,6)7)17-11-12-18-32(2)20-14-22-34(4)26-30-40-38(8,9)28-16-29-39(40,10)41-40/h11-14,17-22,24-26,30H,15-16,23,27-29H2,1-10H3/b12-11+,19-13+,20-14+,25-24-,30-26+,31-17-,32-18+,33-21-,34-22- |
| Smiles | CC1=C(C(CCC1)(C)C)/C=C\C(=C/C=C/C(=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/C23C(CCCC2(O3)C)(C)C)/C)\C |
| Xlogp | 12.7 |
| Defined Bond Stereocenter Count | 9.0 |
| Molecular Formula | C40H56O |
- 1. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Capsicum Frutescens (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Carica Papaya (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Solanum Tuberosum (Plant) Rel Props:Source_db:fooddb_chem_all