beta-Carotene-5,6,5'6'-diepoxide
PubChem CID: 13963136
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| Compound Synonyms | beta-Carotene-5,6,5'6'-diepoxide, Q63409108 |
|---|---|
| Topological Polar Surface Area | 25.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Inchi Key | JMZDCQZKLCHTFI-HPLZOGFXSA-N |
| Rotatable Bond Count | 10.0 |
| Heavy Atom Count | 42.0 |
| Compound Name | beta-Carotene-5,6,5'6'-diepoxide |
| Description | (5r,5'r,6s,6's)-5,6:5',6'-diepoxy-5,5',6,6'-tetrahydro-beta,beta-carotene 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 (5r,5'r,6s,6's)-5,6:5',6'-diepoxy-5,5',6,6'-tetrahydro-beta,beta-carotene is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). (5r,5'r,6s,6's)-5,6:5',6'-diepoxy-5,5',6,6'-tetrahydro-beta,beta-carotene can be found in sweet potato, which makes (5r,5'r,6s,6's)-5,6:5',6'-diepoxy-5,5',6,6'-tetrahydro-beta,beta-carotene a potential biomarker for the consumption of this food product. |
| Exact Mass | 568.428 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 568.428 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1200.0 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 568.9 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,6R)-2,2,6-trimethyl-1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1S,6R)-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-7-oxabicyclo[4.1.0]heptane |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 9.0 |
| Inchi | InChI=1S/C40H56O2/c1-31(19-13-21-33(3)23-29-39-35(5,6)25-15-27-37(39,9)41-39)17-11-12-18-32(2)20-14-22-34(4)24-30-40-36(7,8)26-16-28-38(40,10)42-40/h11-14,17-24,29-30H,15-16,25-28H2,1-10H3/b12-11+,19-13+,20-14+,29-23+,30-24+,31-17+,32-18+,33-21+,34-22+/t37-,38-,39+,40+/m1/s1 |
| Smiles | C/C(=C\C=C\C=C(\C=C\C=C(\C=C\[C@@]12O[C@@]1(CCCC2(C)C)C)/C)/C)/C=C/C=C(/C=C/[C@@]34O[C@@]3(CCCC4(C)C)C)\C |
| Xlogp | 11.7 |
| Defined Bond Stereocenter Count | 9.0 |
| Molecular Formula | C40H56O2 |
- 1. Outgoing r'ship
FOUND_INto/from Ipomoea Batatas (Plant) Rel Props:Source_db:fooddb_chem_all