Phytofluene
PubChem CID: 6436722
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| Compound Synonyms | Phytofluene, all-trans-phytofluene, 540-05-6, (6E,10E,12E,14E,16E,18E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,22,26,30-decaene, 7,7',8,8',11,12-hexahydro-psi,psi-carotene, 7,8,11,12,7',8'-hexahydro-psi,psi-carotene, 6NUO4W7YQ6, (12E,16E,18E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,22,26,30-decaene, UNII-6NUO4W7YQ6, all-trans phytofluene, IBR-TCLC, PHYTOFLUENE [MI], ALL-(E)-PHYTOFLUENE, PHYTOFLUENE, ALL TRANS, PHYTOFLUENE, ALL-TRANS-, CHEBI:28129, DTXSID40894763, OVSVTCFNLSGAMM-OUOOUFEBSA-N, HY-N12957, LMPR01070299, PHYTOFLUENE 16 (17-E/Z MIXTURE), CS-1098987, NS00077045, C05414, 7,7',8,8',11,12-HEXAHYDROLYCOPENE, psi,psi-Carotene, 7,7',8,8',11,12-hexahydro-, Q27887050, LYCOPENE, 7,7',8,8',11,12-HEXAHYDRO-, ALL-TRANS-, y,y-Carotene, 7,7',8,8',11,12-hexahydro-, cis-(9CI), .PSI.,.PSI.-CAROTENE, 7,7',8,8',11,12-HEXAHYDRO- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Carotenoids (C40, Ψ-Ψ) |
| Deep Smiles | C/C=CC=CC=CC=CC=CCC/C=C/CCC=CC)C)))))C)))))/C)))))/C))))))/CC/C=C/CC/C=C/CCC=CC)C)))))C)))))C |
| Heavy Atom Count | 40.0 |
| Classyfire Class | Prenol lipids |
| Description | 7,7',8,8',11,11',12,12'-hexahydro-psi,psi-carotene, also known as phytofluene, is a member of the class of compounds known as carotenes. Carotenes are a type of unsaturated hydrocarbons containing eight consecutive isoprene units. They are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Thus, 7,7',8,8',11,11',12,12'-hexahydro-psi,psi-carotene is considered to be an isoprenoid lipid molecule. Within the cell, 7,7',8,8',11,11',12,12'-hexahydro-psi,psi-carotene is primarily located in the membrane (predicted from logP). It can also be found in the extracellular space. |
| Classyfire Subclass | Tetraterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (6E,10E,12E,14E,16E,18E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,22,26,30-decaene |
| Prediction Hob | 0.0 |
| Class | Prenol lipids |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 15.4 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Tetraterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C40H62 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OVSVTCFNLSGAMM-OUOOUFEBSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5 |
| Logs | -5.52 |
| Rotatable Bond Count | 19.0 |
| State | Solid |
| Logd | 6.622 |
| Synonyms | (12e,16Z,18e,22e,26e)-2,6,10,14,19,23,27,31-Octamethyldotriaconta-2,6,10,12,14,16,18,22,26,30-decaene, (12e,16e,18e,22e,26e)-2,6,10,14,19,23,27,31-Octamethyldotriaconta-2,6,10,12,14,16,18,22,26,30-decaene, 7,7',8,8',11,11',12,12'-Hexahydro-y,y-Carotene, 7,7',8,8',11,12-Hexahydro-psi,psi-carotene, 7,8,11,12,7',8'-Hexahydro-psi,psi-carotene, all-trans-Phytofluene, (12E,16E,18E,22E,26E)-2,6,10,14,19,23,27,31-Octamethyldotriaconta-2,6,10,12,14,16,18,22,26,30-decaene, Phytofluene, 7,8,11,12,7',8'-hexahydro-Psi,psi-carotene, Phytofluene, (cis)-isomer, 7,7',8,8',11,12-Hexahydro-ψ,ψ-carotene, 7,7',8,8',11,12-Hexahydrolycopene, 7,7’,8,8’,11,12-Hexahydro-ψ,ψ-carotene, 7,7’,8,8’,11,12-Hexahydrolycopene, all-(E)-Phytofluene, phytofluene |
| Substituent Name | Carotene, Acyclic olefin, Olefin, Hydrocarbon, Aliphatic acyclic compound |
| Esol Class | Soluble |
| Functional Groups | C/C(C)=C/C=C/C=C(C)/C=C/C=C(/C)C, C/C=C(/C)C, CC=C(C)C |
| Compound Name | Phytofluene |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 542.485 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 542.485 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 542.9 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 8.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | False |
| Esol | -11.654203200000003 |
| Inchi | InChI=1S/C40H62/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15,19-22,25,27-30H,13-14,16-18,23-24,26,31-32H2,1-10H3/b12-11+,25-15+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+ |
| Smiles | CC(=CCC/C(=C/CC/C(=C/CC/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)/C)/C)/C)C |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 8.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Carotenes |
| Np Classifier Superclass | Carotenoids (C40) |
- 1. Outgoing r'ship
FOUND_INto/from Agnorhiza Bolanderi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Ananas Comosus (Plant) Rel Props:Reference:ISBN:9780896038776 - 3. Outgoing r'ship
FOUND_INto/from Anaxagorea Clavata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Anethum Graveolens (Plant) Rel Props:Reference:ISBN:9788185042084 - 5. Outgoing r'ship
FOUND_INto/from Anethum Sowa (Plant) Rel Props:Reference:ISBN:9788171360536 - 6. Outgoing r'ship
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FOUND_INto/from Arbutus Unedo (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 8. Outgoing r'ship
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FOUND_INto/from Arnica Nevadensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
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