5,6:5',6'-Diseco-b,b-carotene-5,5',6,6'-tetrone
PubChem CID: 131752519
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| Compound Synonyms | beta-Carotenone, 5,6:5',6'-Diseco-b,b-carotene-5,5',6,6'-tetrone |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 68.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Carotenoids (C40, β-β) |
| Deep Smiles | C/C=C/C=CC=CC=CC=CC=CC=O)CCCCC=O)C)))))C)C)))))/C)))))/C))))))/C=C/C=C/C=CC=O)CCCCC=O)C)))))C)C)))))C |
| Heavy Atom Count | 44.0 |
| Classyfire Class | Prenol lipids |
| Description | Isolated from Triphasia trifolia (limeberry). beta-Carotenone is found in fruits. |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1170.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (8Z,10E,12E,14Z,16Z,18E,20E,22E,24E)-6,6,10,14,19,23,27,27-octamethyldotriaconta-8,10,12,14,16,18,20,22,24-nonaene-2,7,26,31-tetrone |
| Class | Prenol lipids |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 10.0 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Triterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C40H56O4 |
| Inchi Key | UQKVQNUNGXYNOJ-KQXPAGOKSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 20.0 |
| State | Solid |
| Synonyms | 5,6:5',6'-Diseco-b,b-carotene-5,5',6,6'-tetrone, beta-Carotenone, b-Carotenone, Β-carotenone, 5,6:5',6'-diseco-b,b-Carotene-5,5',6,6'-tetrone, β-carotenone |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)/C=CC(C)=CC=CC(C)=C/C=CC=C(C)C=CC=C(C)C=CC(C)=O, CC(C)=O |
| Compound Name | 5,6:5',6'-Diseco-b,b-carotene-5,5',6,6'-tetrone |
| Kingdom | Organic compounds |
| 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 | 0.0 |
| Total Bond Stereocenter Count | 9.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C40H56O4/c1-31(19-13-21-33(3)25-27-37(43)39(7,8)29-15-23-35(5)41)17-11-12-18-32(2)20-14-22-34(4)26-28-38(44)40(9,10)30-16-24-36(6)42/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11-,19-13+,20-14+,27-25-,28-26+,31-17-,32-18+,33-21+,34-22+ |
| Smiles | CC(=O)CCCC(C)(C)C(=O)/C=C/C(=C/C=C/C(=C/C=C\C=C(\C)/C=C/C=C(\C)/C=C\C(=O)C(C)(C)CCCC(=O)C)/C)/C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 9.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Triterpenoids |
| Np Classifier Superclass | Carotenoids (C40) |
- 1. Outgoing r'ship
FOUND_INto/from Murraya Paniculata (Plant) Rel Props:Reference:ISBN:9788172360818