8'-Apo-beta,psi-carotenal
PubChem CID: 101701200
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| Compound Synonyms | beta-Carotinal, b-Carotinal, b-Apo-2-carotinal, 8'-Apo-beta,psi-carotenal, beta -apo-8'-Carotenal, CHEBI:175334, (2E,4E,6E,8E,10E,12E,14Z,16E)-2,6,11,15-tetramethyl-17-(2,6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaenal |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Apocarotenoids (β-) |
| Deep Smiles | O=C/C=C/C=C/C=C/C=C/C=C/C=C/C=CC=CC=CC)CCCC6C)C)))))))))/C)))))C))))))/C)))))/C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of orange peel, spinach, marigolds and egg yolks. Colour additive. beta-Carotinal is found in many foods, some of which are eggs, green vegetables, sweet orange, and citrus. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 887.0 |
| 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,14Z,16E)-2,6,11,15-tetramethyl-17-(2,6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaenal |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 9.4 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Triterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H40O |
| Scaffold Graph Node Bond Level | C1=CCCCC1 |
| Inchi Key | DFMMVLFMMAQXHZ-IPIGPKAOSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 9.0 |
| State | Solid |
| Synonyms | &beta, -apo-8'-Carotenal, 8'-Apo-beta-caroten-8'-al, 8'-apo-beta-carotenal, 8'-Apo-beta-carotenal, all-trans-, 8'-Apo-beta,psi-carotenal, 8'Apo-beta,psi-carotenal, all-trans-8'-Apo-beta-carotenal, all-trans-beta-Apo-8'-carotenal, Apocarotenal, b-Apo-2-carotinal, b-Carotinal, beta -Apo-8'-carotenal, beta-apo-8'-carotenal, beta-Apo-8'-carotenal (C30), Beta-apo-carotenal, Beta-apocarotenal, C Orange 16, C.I. Food Orange 6, Food orange 6, trans-beta-Apo-8'-carotenal, Β-carotinal, 8'-apo-beta,Psi-carotenal, 8'-apo-beta-Caroten-8'-al, 8'-apo-beta-Carotenal, 8'apo-beta,Psi-carotenal, all-trans-8'-apo-beta-Carotenal, all-trans-beta-apo-8'-Carotenal, b-apo-2-Carotinal, beta -apo-8'-Carotenal, beta-apo-8'-Carotenal, beta-apo-8'-Carotenal (C30), beta-apo-Carotenal, beta-Apocarotenal, C.I. FOOD orange 6, FOOD Orange 6, trans-beta-apo-8'-Carotenal, β-apo-8'-carotenal |
| Esol Class | Soluble |
| Functional Groups | CC(C)=C(C)/C=C/C(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(/C)C=O |
| Compound Name | 8'-Apo-beta,psi-carotenal |
| 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 | 8.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H40O/c1-24(13-8-9-14-25(2)16-11-18-27(4)23-31)15-10-17-26(3)20-21-29-28(5)19-12-22-30(29,6)7/h8-11,13-18,20-21,23H,12,19,22H2,1-7H3/b9-8+,15-10+,16-11+,21-20+,24-13+,25-14+,26-17-,27-18+ |
| Smiles | CC1=C(C(CCC1)(C)C)/C=C/C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=O)\C)/C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 8.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Triterpenoids |
| Np Classifier Superclass | Apocarotenoids |
- 1. Outgoing r'ship
FOUND_INto/from Averrhoa Carambola (Plant) Rel Props:Reference:ISBN:9788172360818 - 2. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Reference:ISBN:9788172362089 - 3. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all