Phytoene
PubChem CID: 5280784
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| Compound Synonyms | Phytoene, All-trans-Phytoene, 540-04-5, trans-Phytoene, (all-E)-Phytoene, (6E,10E,14E,16E,18E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,14,16,18,22,26,30-nonaene, 7,7,8,8,11,11,12,12-octahydro-psi,psi-carotene, CHEBI:8191, 7,7',8,8',11,11',12,12'-Octahydro-psi,psi-carotene, 87E4NJ6N51, (all-E) phytoene, NSC378840, NSC-378840, phytoene, (all-E)-, .psi.,.psi.-Carotene, 7,7',8,8',11,11',12,12'-octahydro-, 2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,14,16,18,22,26,30-nonaene, UNII-87E4NJ6N51, (E/Z)-Phytoene, NSC 378840, Phytoene, All-trans-, CHEMBL1988265, CHEBI:26119, DTXSID40202309, all-trans-7,7',8,8',11,11',12,12'-octahydro-Lycopene, LMPR01070254, FP59512, NS00077029, C05413, Q27107901, 7,7',8,8',11,11',12,12'-octahydro-psi,psi-caro, 7,8,11,12,7',8',11',12'-octahydro-psi,psi-carotene, 7,7',8,8',11,11',12,12'-Octahydro-psi,psi-carotene #, psi,psi-Carotene, 7,7',8,8',11,11',12,12'-octahydro-, Lycopene, 7,7',8,8',11,11',12,12'-octahydro-, all-trans-, 2,6,10,14,16,18,22,26,30-DOTRIACONTANONAENE, 2,6,10,14,19,23,27,31-OCTAMETHYL- LYCOPENE, 7,7',8,8',11,11',12,12'-OCTAHYDRO-, ALL-TRANS- |
|---|---|
| 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=CCC/C=C/CC/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 | Phytoene, also known as all-trans-phytoene or 15-cis-phytoene, 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, phytoene is considered to be an isoprenoid lipid molecule. Phytoene can be found in a number of food items such as turmeric, garden onion, winter squash, and coconut, which makes phytoene a potential biomarker for the consumption of these food products. Phytoene can be found primarily in blood and breast milk. Phytoene (FY-toe-een) is a 40-carbon intermediate in the biosynthesis of carotenoids. The synthesis of phytoene is the first committed step in the synthesis of carotenoids in plants. Phytoene is produced from two molecules of geranylgeranyl pyrophosphate (GGPP) by the action of the enzyme phytoene synthase. The two GGPP molecules are condensed together followed by removal of diphosphate and proton shift leading to the formation of phytoene . |
| Classyfire Subclass | Tetraterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 887.0 |
| 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,14E,16E,18E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,14,16,18,22,26,30-nonaene |
| Prediction Hob | 0.0 |
| Class | Prenol lipids |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 15.3 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Tetraterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C40H64 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YVLPJIGOMTXXLP-KEKOKYSKSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.55 |
| Logs | -6.398 |
| Rotatable Bond Count | 20.0 |
| State | Solid |
| Logd | 7.205 |
| Synonyms | (6E,10E,14E,16E,18E,22E,26E)-2,6,10,14,19,23,27,31-Octamethyldotriaconta-2,6,10,14,16,18,22,26,30-nonaene, 7,7',8,8',11,11',12,12'-Octahydro-psi,psi-carotene, (all-e)-Phytoene, all-trans-7,7',8,8',11,11',12,12'-Octahydro-lycopene, all-trans-Phytoene, trans-Phytoene, (all-e) Phytoene, 7,7',8,8',11,11',12,12'-Octahydro-ψ,ψ-carotene, 7,7’,8,8’,11,11’,12,12’-octahydro-ψ,ψ-carotene, phytoene |
| Esol Class | Soluble |
| Functional Groups | C/C(C)=C/C=C/C=C(/C)C, C/C=C(/C)C, CC=C(C)C |
| Compound Name | Phytoene |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 544.501 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 544.501 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 544.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 7.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | False |
| Esol | -11.562902400000002 |
| Inchi | InChI=1S/C40H64/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/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3/b12-11+,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(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)/C)/C)/C)C |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 7.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Carotenes |
| Np Classifier Superclass | Carotenoids (C40) |
- 1. Outgoing r'ship
FOUND_INto/from Allium Sativum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/21495726 - 2. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Reference:ISBN:9788172361150 - 3. Outgoing r'ship
FOUND_INto/from Carica Papaya (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Citrus Aurantium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Citrus Natsudaidai (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Citrus Trifoliata (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Crocus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Diospyros Kaki (Plant) Rel Props:Reference:ISBN:9788185042053 - 11. Outgoing r'ship
FOUND_INto/from Elaeis Guineensis (Plant) Rel Props:Reference:ISBN:9788172362300 - 12. Outgoing r'ship
FOUND_INto/from Lycopersicon Esculentum (Plant) Rel Props:Reference:ISBN:9788172362461 - 13. Outgoing r'ship
FOUND_INto/from Tagetes Erecta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all