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xi-Carotene

PubChem CID: 5280788

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Compound Synonyms zeta-Carotene, all-trans-zeta-carotene, 13587-06-9, (6E,10E,12E,14E,16E,18E,20E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,20,22,26,30-undecaene, xi-Carotene, Zeta-Carotin, Carotene, zeta, 7,8,7',8'-tetrahydro-psi,psi-carotene, I(3/4)-Carotene, (9-cis,9'-cis)-7,7',8,8'-Tetrahydro-y,y-Carotene, 7,7',8,8'-Tetrahydrolycopene, CHEBI:27362, CHEBI:28068, BIWLELKAFXRPDE-WTXAYMOSSA-N, DTXSID701318417, LMPR01070256, 7,7',8,8'-Tetrahydro-psi,psi-carotene, C05430, Q8069696, Q27109947, 2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,20,22,26,30-undecaene
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))))))/C=C/C=C/CC/C=C/CCC=CC)C)))))C)))))C
Heavy Atom Count 40.0
Classyfire Class Prenol lipids
Classyfire Subclass Tetraterpenoids
Isotope Atom Count 0.0
Molecular Complexity 967.0
Database Name cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name (6E,10E,12E,14E,16E,18E,20E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,20,22,26,30-undecaene
Prediction Hob 0.0
Class Prenol lipids
Veber Rule False
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 15.5
Superclass Lipids and lipid-like molecules
Subclass Tetraterpenoids
Gsk 4 400 Rule False
Molecular Formula C40H60
Prediction Swissadme 0.0
Inchi Key BIWLELKAFXRPDE-WTXAYMOSSA-N
Silicos It Class Moderately soluble
Fcsp3 0.45
Logs -5.918
Rotatable Bond Count 18.0
State Solid
Logd 4.443
Synonyms (6E,10E,12E,14E,16E,18E,20E,22E,26E)-2,6,10,14,19,23,27,31-Octamethyldotriaconta-2,6,10,12,14,16,18,20,22,26,30-undecaene, zeta-Carotene, Z-Carotene, Ζ-carotene, (6E,10Z,12E,14E,16E,18E,20E,22Z,26E)-2,6,10,14,19,23,27,31-Octamethyldotriaconta-2,6,10,12,14,16,18,20,22,26,30-undecaene, (9-cis,9'-cis)-7,7',8,8'-Tetrahydro-psi,psi-carotene, Carotene, zeta, zeta Carotene, 7,7',8,8'-Tetrahydro-ψ,ψ-carotene, 7,7',8,8'-Tetrahydro-psi,psi-carotene, all-trans-Ζ-carotene, all-trans-zeta-Carotene, xi-carotene, zeta-carotene, ζ- carotene, ζ-carotene, ξ-carotene
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, CC=C(C)C
Compound Name xi-Carotene
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 540.47
Formal Charge 0.0
Monoisotopic Mass 540.47
Hydrogen Bond Acceptor Count 0.0
Molecular Weight 540.9
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 9.0
Molecular Framework Aliphatic acyclic compounds
Lipinski Rule Of 5 False
Esol -11.739204
Inchi InChI=1S/C40H60/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/h11-12,15-16,19-22,25-30H,13-14,17-18,23-24,31-32H2,1-10H3/b12-11+,25-15+,26-16+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+
Smiles CC(=CCC/C(=C/CC/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)/C)/C)/C)C
Nring 5.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 9.0
Egan Rule False
Taxonomy Direct Parent Carotenes
Np Classifier Superclass Carotenoids (C40)

  • 1. Outgoing r'ship FOUND_IN to/from Acacia Aulacocarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Ananas Comosus (Plant) Rel Props:Reference:ISBN:9788172362140
  • 3. Outgoing r'ship FOUND_IN to/from Anemone Flaccida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Ardisia Neriifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Aspidosperma Subincanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Averrhoa Carambola (Plant) Rel Props:Reference:ISBN:9788185042114
  • 7. Outgoing r'ship FOUND_IN to/from Brickellia Cylindracea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Calocephalus Citreus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Carica Papaya (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Crotalaria Medicaginea (Plant) Rel Props:Source_db:npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Cryptocarya Aschersoniana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Cucumis Melo (Plant) Rel Props:Reference:ISBN:9788172361792; ISBN:9788185042084
  • 14. Outgoing r'ship FOUND_IN to/from Cytisus Scoparius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Daucus Carota (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Diospyros Kaki (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Eria Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Eria Floribunda (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Eriobotrya Japonica (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/9161451
  • 20. Outgoing r'ship FOUND_IN to/from Eupatorium Argentinum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Fritillaria Stenanthera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Genista Pichisermolliana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Guatteria Boliviana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 24. Outgoing r'ship FOUND_IN to/from Ipomoea Batatas (Plant) Rel Props:Reference:ISBN:9788172361150
  • 25. Outgoing r'ship FOUND_IN to/from Juniperus Brevifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 26. Outgoing r'ship FOUND_IN to/from Kopsia Teoi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 27. Outgoing r'ship FOUND_IN to/from Lonicera Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 28. Outgoing r'ship FOUND_IN to/from Lycopersicon Esculentum (Plant) Rel Props:Source_db:npass_chem_all
  • 29. Outgoing r'ship FOUND_IN to/from Peritassa Compta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 30. Outgoing r'ship FOUND_IN to/from Polyalthia Barnesii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 31. Outgoing r'ship FOUND_IN to/from Psiadia Dentata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 32. Outgoing r'ship FOUND_IN to/from Psidium Guajava (Plant) Rel Props:Reference:ISBN:9788172361150
  • 33. Outgoing r'ship FOUND_IN to/from Psychotria St (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 34. Outgoing r'ship FOUND_IN to/from Rheedia Acuminata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 35. Outgoing r'ship FOUND_IN to/from Rubus Lambertianus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 36. Outgoing r'ship FOUND_IN to/from Sidastrum Burrerense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 37. Outgoing r'ship FOUND_IN to/from Solanum Lycopersicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 38. Outgoing r'ship FOUND_IN to/from Sorbus Aucuparia (Plant) Rel Props:Reference:ISBN:9788185042084
  • 39. Outgoing r'ship FOUND_IN to/from Stevia Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 40. Outgoing r'ship FOUND_IN to/from Striga Lutea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 41. Outgoing r'ship FOUND_IN to/from Vaccinium Macrocarpon (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 42. Outgoing r'ship FOUND_IN to/from Yucca Recurvifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 43. Outgoing r'ship FOUND_IN to/from Zea Mays (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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