(3S,5R,6S)-5,6-Epoxy-5,6-dihydro-3-hydroxy-8'-apo-beta,psi-carotenal
PubChem CID: 14235481
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| Compound Synonyms | (3S,5R,6S)-5,6-Epoxy-5,6-dihydro-3-hydroxy-8'-apo-beta,psi-carotenal |
|---|---|
| Topological Polar Surface Area | 49.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | TUSQPOXZYYVVMH-WMRQXDNJSA-N |
| Rotatable Bond Count | 9.0 |
| Heavy Atom Count | 33.0 |
| Compound Name | (3S,5R,6S)-5,6-Epoxy-5,6-dihydro-3-hydroxy-8'-apo-beta,psi-carotenal |
| Description | (3s,5r,6s)-5,6-epoxy-5,6-dihydro-3-hydroxy-8'-apo-beta,psi-carotenal is a member of the class of compounds known as triterpenoids. Triterpenoids are terpene molecules containing six isoprene units (3s,5r,6s)-5,6-epoxy-5,6-dihydro-3-hydroxy-8'-apo-beta,psi-carotenal is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). (3s,5r,6s)-5,6-epoxy-5,6-dihydro-3-hydroxy-8'-apo-beta,psi-carotenal can be found in sweet orange, which makes (3s,5r,6s)-5,6-epoxy-5,6-dihydro-3-hydroxy-8'-apo-beta,psi-carotenal a potential biomarker for the consumption of this food product. |
| Exact Mass | 448.298 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.298 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 965.0 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 448.6 |
| 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)-17-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14,16-octaenal |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 8.0 |
| Inchi | InChI=1S/C30H40O3/c1-23(12-8-9-13-24(2)15-11-17-26(4)22-31)14-10-16-25(3)18-19-30-28(5,6)20-27(32)21-29(30,7)33-30/h8-19,22,27,32H,20-21H2,1-7H3/b9-8+,14-10+,15-11+,19-18+,23-12+,24-13+,25-16+,26-17+/t27-,29+,30-/m0/s1 |
| Smiles | C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=O)/C=C/C=C(\C)/C=C/[C@]12[C@](O1)(C[C@H](CC2(C)C)O)C |
| Xlogp | 7.5 |
| Defined Bond Stereocenter Count | 8.0 |
| Molecular Formula | C30H40O3 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all