(all-E)-6'-Apo-y-caroten-6'-al
PubChem CID: 20055192
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| Compound Synonyms | (all-E)-6'-Apo-y-caroten-6'-al, (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-4,8,13,17,21,25-hexamethylhexacosa-2,4,6,8,10,12,14,16,18,20,24-undecaenal, 6'-Apo-psi,psi-carotenal, SCHEMBL38962, CHEBI:176126 |
|---|---|
| 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 (Ψ-) |
| Deep Smiles | O=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/CCC=CC)C)))))C)))))C)))))C))))))/C)))))/C |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Prenol lipids |
| Description | Isolated from Lycopersicon esculentum (tomato). (all-E)-6'-Apo-y-caroten-6'-al is found in garden tomato and garden tomato (variety). |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 925.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-4,8,13,17,21,25-hexamethylhexacosa-2,4,6,8,10,12,14,16,18,20,24-undecaenal |
| Class | Prenol lipids |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 11.3 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Triterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C32H42O |
| Inchi Key | ZXEPHOYZDSLBJV-CQOAVJQGSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 13.0 |
| State | Solid |
| Synonyms | 6'-Apo-psi,psi-carotenal, 6'-apo-Psi,psi-carotenal, apo-6'-lycopenal, apo-6'-lycopenal(6'-apo-4-carotene-6'-al), apo-6’-lycopenal |
| Esol Class | Moderately soluble |
| Functional Groups | C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=O, CC=C(C)C |
| Compound Name | (all-E)-6'-Apo-y-caroten-6'-al |
| Kingdom | Organic compounds |
| Exact Mass | 442.324 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 442.324 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 442.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 10.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C32H42O/c1-27(2)15-10-18-30(5)21-13-23-31(6)22-11-19-28(3)16-8-9-17-29(4)20-12-24-32(7)25-14-26-33/h8-9,11-17,19-26H,10,18H2,1-7H3/b9-8+,19-11+,20-12+,23-13+,25-14+,28-16+,29-17+,30-21+,31-22+,32-24+ |
| Smiles | CC(=CCC/C(=C/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 | 10.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Triterpenoids |
| Np Classifier Superclass | Apocarotenoids |
- 1. Outgoing r'ship
FOUND_INto/from Coccinia Grandis (Plant) Rel Props:Reference:ISBN:9788172361792 - 2. Outgoing r'ship
FOUND_INto/from Lycopersicon Esculentum (Plant) Rel Props:Source_db:fooddb_chem_all