Apo-3-lycopenal
PubChem CID: 131752513
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Apo-3-lycopenal, 8'-Apo-y-caroten-8'-al, 2,6,11,15,19,23-Hexamethyl-2,4,6,8,10,12,14,16,18,22-tetracosadecaenal |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Apocarotenoids (C30, Ψ-Ψ), Apocarotenoids (Ψ-) |
| Deep Smiles | O=C/C=C/C=C/C=CC=CC=CC=CC=CC=CC=C/CCC=CC)C)))))C)))))/C)))))/C))))))/C)))))/C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Prenol lipids |
| Description | Isolated from Lycopersicon esculentum (tomato). Apo-8'-lycopenal is found in garden tomato. |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 852.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2E,4E,6Z,8E,10E,12E,14E,16E,18Z)-2,6,11,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,22-decaenal |
| Class | Prenol lipids |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 10.4 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Triterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H40O |
| Inchi Key | AQXFMDSHWVVBIM-CUKPWAEMSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 12.0 |
| State | Solid |
| Synonyms | 2,6,11,15,19,23-Hexamethyl-2,4,6,8,10,12,14,16,18,22-tetracosadecaenal, 8'-Apo-y-caroten-8'-al, Apo-3-lycopenal, 8'-apo-Y-caroten-8'-al, apo-3-Lycopenal, Apo-8'-lycopenal, 8'-apo-lycopenal (8'-apo-ψ-caroten-8'-al) |
| Esol Class | Soluble |
| Functional Groups | C/C(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)/C=C/C=C(C)C=O, CC=C(C)C |
| Compound Name | Apo-3-lycopenal |
| Kingdom | Organic compounds |
| Exact Mass | 416.308 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.308 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 416.6 |
| Gi Absorption | True |
| 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 | True |
| Inchi | InChI=1S/C30H40O/c1-25(2)14-10-17-28(5)19-12-21-29(6)20-11-18-26(3)15-8-9-16-27(4)22-13-23-30(7)24-31/h8-9,11-16,18-24H,10,17H2,1-7H3/b9-8+,18-11+,21-12+,22-13+,26-15+,27-16-,28-19-,29-20+,30-23+ |
| Smiles | CC(=CCC/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)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 9.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Triterpenoids |
| Np Classifier Superclass | Apocarotenoids |
- 1. Outgoing r'ship
FOUND_INto/from Lycopersicon Esculentum (Plant) Rel Props:Reference:ISBN:9788172361150 - 2. Outgoing r'ship
FOUND_INto/from Solanum Lycopersicum (Plant) Rel Props:Source_db:fooddb_chem_all