beta-Carotene 5,6-epoxide
PubChem CID: 5281231
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| Compound Synonyms | beta-Carotene 5,6-epoxide, 5,6-Epoxy-beta,beta-carotene, 1923-89-3, 2,2,6-trimethyl-1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-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, C08587, .beta.,.beta.-Carotene, 5,6-epoxy-5,6-dihydro-, I(2)-Carotene 5,6-epoxide, SCHEMBL2949643, CHEBI:27793, RVCRIPILOFSMFG-WWSVUWEKSA-N, DTXSID301314499, (all-E)-5,6-Epoxy-beta-carotene, LMPR01070267, 5,6-epoxy-5,6-dihydro-beta,beta-carotene, beta,beta-Carotene, 5,6-epoxy-5,6-dihydro-, beta-Carotene 5,6-epoxide, >=85.0% (HPLC), Q27103334, 2,2,6-Trimethyl-1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-1-cyclohexen-1-yl)-1,3,5,7,9,11,13,15,17-octadecanonaenyl]-7-oxabicyclo[4.1.0]heptane # |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 12.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C(CCCCCCCCCC12CCCCC1C2)CCCCCCCCC1CCCCC1 |
| Np Classifier Class | Carotenoids (C40, β-β) |
| Deep Smiles | C/C=CC=CC=CC=CC=CC=CCOC3C)CCCC7C)C))))))))))/C)))))/C))))))/C=C/C=C/C=C/C=CC)CCCC6C)C)))))))))C |
| Heavy Atom Count | 41.0 |
| Classyfire Class | Prenol lipids |
| Description | Beta-carotene 5,6-epoxide, also known as 5,6-epoxy-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. Thus, beta-carotene 5,6-epoxide is considered to be an isoprenoid lipid molecule. Beta-carotene 5,6-epoxide is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Beta-carotene 5,6-epoxide can be found in a number of food items such as mango, apple, sweet orange, and papaya, which makes beta-carotene 5,6-epoxide a potential biomarker for the consumption of these food products. |
| Scaffold Graph Node Level | C(CCCCCCCCCC12CCCCC1O2)CCCCCCCCC1CCCCC1 |
| Classyfire Subclass | Tetraterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1260.0 |
| Database Name | fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,2,6-trimethyl-1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-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 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 12.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C40H56O |
| Scaffold Graph Node Bond Level | C(=CC=CC=CC=CC=CC12CCCCC1O2)C=CC=CC=CC=CC1=CCCCC1 |
| Inchi Key | RVCRIPILOFSMFG-WWSVUWEKSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | 5,6-epoxy-5,6-dihydro-beta,beta-carotene, 5,6-epoxy-beta-Carotene, 5,6-epoxy-beta,beta-carotene, beta,beta-Carotene, 5,6-epoxy-5,6-dihydro-, 5,6-monoepoxy beta carotene |
| Esol Class | Soluble |
| Functional Groups | CC(C)=C(C)/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1(C)OC1(C)C |
| Compound Name | beta-Carotene 5,6-epoxide |
| Exact Mass | 552.433 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 552.433 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 552.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 9.0 |
| Lipinski Rule Of 5 | False |
| 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 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 9.0 |
| Egan Rule | False |
| Np Classifier Superclass | Carotenoids (C40) |
- 1. Outgoing r'ship
FOUND_INto/from Carica Papaya (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Malus Domestica (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Mangifera Indica (Plant) Rel Props:Source_db:fooddb_chem_all