Canthaxanthin
PubChem CID: 5281227
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| Compound Synonyms | Canthaxanthin, 514-78-3, Canthaxanthine, Orobronze, Carophyll Red, Cantaxanthin, beta,beta-Carotene-4,4'-dione, Food orange 8, Roxanthin Red 10, Cantaxanthine, CanthaXanthin, Powder, L-Orange 7, 4,4'-Dioxo-beta-carotene, Canthaxanthin (trans), All-trans-Canthaxanthin, C.I. Food Orange 8, CI 40850, all-trans,beta-Carotene-4,4'-dione, Carotene-4,4'-dione, beta-, CCRIS 3276, E 161g, EINECS 208-187-2, 4,4'-Diketo-beta-carotene, NSC 374110, Ro 1-9915, UNII-4C3C6403MU, E 161 G, BRN 1898520, CANTHA, KANTAKISANTIN, CHEBI:3362, DTXSID0022727, LUCANTIN RED, beta-CAROTENE-4,4'-DIONE, all-trans-, 4C3C6403MU, MFCD00016364, CI-FOOD ORANGE 8, 4,4'-Diketo-b-carotene, CANTHAXANTHIN [MI], CANTHAXANTHIN [FCC], NSC-374110, CANTHAXANTHIN [MART.], INS NO.161G, E161g, CANTHAXANTHIN [WHO-DD], DTXCID002727, INS-161G, E 161g, all-trans-Canthaxanthin, CANTHAXANTHIN (E 161G), 4-07-00-02680 (Beilstein Handbook Reference), all-trans-beta-carotene-4,4'-dione, E-161G, .BETA.-CAROTENE-4,4'-DIONE, 4,4'-DIKETO-.BETA.-CAROTENE, 2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one, NCGC00095896-01, CI-(1975)NO.40850, CANTHAXANTHIN (MART.), 3,3'-((1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaene-1,18-diyl)bis(2,4,4-trimethylcyclohex-2-en-1-one), Aphanicin, Chlorellaxanthin, CANTHAXANTHIN (euglenanone), 2,4,4-trimethyl-3-((1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl)cyclohex-2-en-1-one, CI Food Orange 8, .beta.,.beta.-Carotene-4,4'-dione, Canthaxanthin, tech., Isomer of Canthaxanthin, Canthaxanthin (Standard), 4,4'-Dioxo-b-carotene, beta-Carotin-4,4'-dione, 4,4'-Dioxo-I2-carotene, SCHEMBL19618, SPECTRUM1504204, CHEMBL1329004, SCHEMBL12920083, HY-B1960R, all-trans-b-Carotene-4,4'-dione, CI 40850 [INCI], HMS2089K15, HY-B1960, Tox21_111533, Canthaxanthin, >=95.0% (HPLC), LMPR01070264, NSC374110, AKOS040758832, CCG-207976, CS-6879, FC17296, beta,beta-Carotene-4,4'-dione (9CI), all-trans-Canthaxanthin - Technical grade, CAS-514-78-3, LS-15425, RO-19915, Canthaxanthin (trans), analytical standard, Canthaxanthine 10 microg/mL in Acetonitrile, NS00081988, C08583, AB00053349-02, Q385657, 4,4'-Diketo-b-carotene, 4,4'-Dioxo-b-carotene, Canthaxanthin, 208-187-2, 3,3'-((1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaene-1,18-diyl)bis(2,4,4-trimethylcyclohex-2-enone) |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC(CCCCCCCCCCCCCCCCCCC2CCCC(C)C2)C1 |
| Np Classifier Class | Carotenoids (C40, β-β) |
| Deep Smiles | C/C=CC=CC=CC=CC=CC=CC=CC)C=O)CCC6C)C)))))))))/C)))))/C))))))/C=C/C=C/C=C/C=CC)C=O)CCC6C)C)))))))))C |
| Heavy Atom Count | 42.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCCC(CCCCCCCCCCCCCCCCCCC2CCCC(O)C2)C1 |
| Classyfire Subclass | Tetraterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1270.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P25779, P10636, P02791, P16050, Q92830, O94782 |
| Iupac Name | 2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 11.4 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Tetraterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C40H52O2 |
| Scaffold Graph Node Bond Level | O=C1C=C(C=CC=CC=CC=CC=CC=CC=CC=CC=CC2=CC(=O)CCC2)CCC1 |
| Inchi Key | FDSDTBUPSURDBL-DKLMTRRASA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 10.0 |
| State | Solid |
| Synonyms | 4,4'-Dioxo-beta-carotene, all-trans-beta-Carotene-4,4'-dione, Carophyll red, e 161g, FOOD Orange 8, Orobronze, 4,4'-Dioxo-b-carotene, 4,4'-Dioxo-β-carotene, all-trans-b-Carotene-4,4'-dione, all-trans-Β-carotene-4,4'-dione, 4,4'-Diketo-b-carotene, 4,4'-Diketo-beta-carotene, all-trans,beta-Carotene-4,4'-dione, beta,beta-Carotene-4,4'-dione, Cantaxanthin, Cantaxanthine, Canthaxanthine, L-Orange 7, Roxanthin red 10, canthaxanthin |
| Esol Class | Soluble |
| Functional Groups | CC(=O)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(C)=C(C)C(C)=O |
| Compound Name | Canthaxanthin |
| Kingdom | Organic compounds |
| Exact Mass | 564.397 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 564.397 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 564.8 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 9.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C40H52O2/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-27-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)38(42)26-28-40(36,9)10/h11-24H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+ |
| Smiles | CC1=C(C(CCC1=O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C(=O)CCC2(C)C)C)\C)\C)/C)/C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 9.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Xanthophylls |
| Np Classifier Superclass | Carotenoids (C40) |
- 1. Outgoing r'ship
FOUND_INto/from Ipomoea Batatas (Plant) Rel Props:Reference:ISBN:9788172361150