(8'R)-Luteoxanthin
PubChem CID: 71587355
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| Compound Synonyms | (8'R)-Luteoxanthin, Luteoxanthin, (8'R)-, UNII-010H9J7N59, (3S,5R,6S,3'S,5'R,8'R)-Luteoxanthin, 010H9J7N59, 95119-74-7, beta,beta-Carotene-3,3'-diol, 5,6:5',8'-diepoxy-5,5',6,8'-tetrahydro-, (3S,3'S,5R,5'R,6S,8'R)-, beta,beta-Carotene-3,3'-diol, 5,6:5',8'-diepoxy-5,5',6,8'-tetrahydro-, (3S,3'S,5R,5'R,6S,8'R,9-cis)-, .BETA.,.BETA.-CAROTENE-3,3'-DIOL, 5,6:5',8'-DIEPOXY-5,5',6,8'-TETRAHYDRO-, (3S,3'S,5R,5'R,6S,8'R)-, .BETA.,.BETA.-CAROTENE-3,3'-DIOL, 5,6:5',8'-DIEPOXY-5,5',6,8'-TETRAHYDRO-, (3S,3'S,5R,5'R,6S,8'R,9-CIS)-, (2R,6S,7aR)-2-((2E,4E,6E,8E,10E,12E,14Z,16E)-17-((1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo(4.1.0)heptan-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, (2R,6S,7aR)-2-[(2E,4E,6E,8E,10E,12E,14Z,16E)-17-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-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, Q27231391, (3S,5R,6S,3'S,5'R,8'R)-5,6:5',8'-Diepoxy-5,6,5',8'-tetrahydro-beta,beta-carotene-3,3'-diol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 62.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C(CCCCCCCCC12CCCCC1C2)CCCCCCCC1CC2CCCCC2C1 |
| Np Classifier Class | Carotenoids (C40, β-β) |
| Deep Smiles | C/C=CC=CC=CC=CC=C[C@H]C=C[C@@]O5)C)C[C@H]CC6C)C)))O)))))))/C)))))/C))))))/C=C/C=CC=C[C@@]O[C@]3C)C[C@H]CC7C)C)))O))))))))/C |
| Heavy Atom Count | 44.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C(CCCCCCCCC12CCCCC1O2)CCCCCCCC1CC2CCCCC2O1 |
| Classyfire Subclass | Tetraterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1380.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2R,6S,7aR)-2-[(2E,4E,6E,8E,10E,12E,14Z,16E)-17-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-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 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 9.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C40H56O4 |
| Scaffold Graph Node Bond Level | C(C=CC=CC=CC=CC12CCCCC1O2)=CC=CC=CC=CC1C=C2CCCCC2O1 |
| Inchi Key | YNNRPBRNWWIQPQ-NYLVPTJESA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | 8'(r)luteoxanthin |
| 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@@]1(C)O[C@@]1(C)C, CC(C)=CC, CO, COC |
| Compound Name | (8'R)-Luteoxanthin |
| Exact Mass | 600.418 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 600.418 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 600.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 8.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C40H56O4/c1-28(17-13-18-30(3)21-22-40-37(7,8)25-33(42)27-39(40,10)44-40)15-11-12-16-29(2)19-14-20-31(4)34-23-35-36(5,6)24-32(41)26-38(35,9)43-34/h11-23,32-34,41-42H,24-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18-,31-20+/t32-,33-,34+,38+,39+,40-/m0/s1 |
| Smiles | C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\[C@H]1C=C2[C@](O1)(C[C@H](CC2(C)C)O)C)/C=C/C=C(/C)\C=C\[C@]34[C@](O3)(C[C@H](CC4(C)C)O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 8.0 |
| Egan Rule | False |
| Np Classifier Superclass | Carotenoids (C40) |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Napus (Plant) Rel Props:Reference:ISBN:9788185042145