5,8-Epoxy-5,8-dihydro-b,b-carotene-3,3'-diol
PubChem CID: 131752205
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| Compound Synonyms | Mutatoxanthin, 5,8-Epoxy-5,8-dihydro-b,b-carotene-3,3'-diol, (3S,3'R,5R)-5,8-Epoxy-5,8-dihydro-beta,beta-carotene-3,3'-diol |
|---|---|
| Topological Polar Surface Area | 49.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 43.0 |
| Description | Constituent of ripe rose hips. (8R)-Mutatoxanthin is found in fruits. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1330.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[(2E,4E,6E,8E,10E,12E,14E,16Z)-17-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol |
| Prediction Hob | 0.0 |
| Class | Prenol lipids |
| Xlogp | 10.0 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Tetraterpenoids |
| Molecular Formula | C40H56O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IFYMEZNJCAQUME-MTCCZOJNSA-N |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 9.0 |
| State | Solid |
| Synonyms | (3S,3'R,5R)-5,8-Epoxy-5,8-dihydro-beta,beta-carotene-3,3'-diol, 5,8-Epoxy-5,8-dihydro-b,b-carotene-3,3'-diol, 2-Amino-N-(isopropyl)benzamide, 2-Amino-N-isopropyl-benzamide, Anthranilic acid isopropyl amide, Anthranilic acid isopropylamide, Benzamide, 2-amino-N-(1-methylethyl)-, Benzamide, o-amino-n-isopropyl-, Benzamide, o-amino-N-isopropyl- (8CI), N-isopropylanthranilamide, (3S,3'r,5R)-5,8-Epoxy-5,8-dihydro-beta,beta-carotene-3,3'-diol, (8S)-Mutatoxanthin, (8R)-Mutatoxanthin |
| Compound Name | 5,8-Epoxy-5,8-dihydro-b,b-carotene-3,3'-diol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 584.423 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 584.423 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 584.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 8.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Esol | -9.147087 |
| Inchi | InChI=1S/C40H56O3/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36-24-37-39(8,9)26-34(42)27-40(37,10)43-36/h11-22,24,33-34,36,41-42H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21-,28-15+,29-16+,30-18+,31-20+ |
| Smiles | CC1=C(C(CC(C1)O)(C)C)/C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C2C=C3C(CC(CC3(O2)C)O)(C)C)\C)\C |
| Defined Bond Stereocenter Count | 8.0 |
| Taxonomy Direct Parent | Xanthophylls |
- 1. Outgoing r'ship
FOUND_INto/from Averrhoa Carambola (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:fooddb_chem_all