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COCONUT Compound

ALPHA-CAROTENE

CNP0220836.1 · C40H56 · View on COCONUT ↗

2D Structure

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Identifiers

NameALPHA-CAROTENE
IUPAC Name1,3,3-trimethyl-2-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3,7,12,16-tetramethyl-18-[(1~{R})-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene
COCONUT IDCNP0220836.1
CAS7488-99-5
InChIKeyANVAOWXLWRTKGA-NTXLUARGSA-N
InChIInChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-23,25-28,37H,15-16,24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+/t37-/m0/s1
SMILESCC1=CCCC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C

Properties

Molecular FormulaC40H56
Molecular Weight536.89
Exact Mass536.43820
Log P (ALogP)12.46
TPSA0.00
H-Bond Donors / Acceptors0 / 0
Rotatable Bonds10
Lipinski's Rule of 5 Violations2
QED Drug-likeness0.19
NP-likeness1.83

Classification

NP PathwayTerpenoids
NP SuperclassCarotenoids (C40)
NP ClassCarotenoids (C40, β-ε)
Chemical SuperclassLipids and lipid-like molecules
Chemical ClassPrenol lipids
Chemical SubclassTetraterpenoids

Reported in GR-MAPs Plants

Ocimum basilicum as “Ocimum basilicum” in COCONUT
Arabidopsis thaliana as “Arabidopsis thaliana” in COCONUT
Daucus carota as “Daucus Carota; Daucus carota var. sativa” in COCONUT
Salvia officinalis as “Salvia officinalis” in COCONUT
Origanum vulgare as “Origanum vulgare” in COCONUT
Solanum lycopersicum as “Solanum lycopersicum” in COCONUT

References (114)

  1. 10.1002/0471684228.EGP08791
  2. 10.1002/HLCA.19770600831
  3. 10.1002/chin.197816302
  4. 10.1002/fedr.19921030316
  5. 10.1002/fedr.200411068
  6. 10.1007/978-3-0348-7432-8_19
  7. 10.1007/BF00566112
  8. 10.1007/BF00570873
  9. 10.1007/BF00574814
  10. 10.1007/BF00575777
  11. 10.1007/BF00580095
  12. 10.1007/BF00596668
  13. 10.1007/BF00597870
  14. 10.1007/BF00598399
  15. 10.1007/BF00607557
  16. 10.1007/BF00629945
  17. 10.1007/BF02024787
  18. 10.1007/BF02329587
  19. 10.1007/S10600-016-1871-5
  20. 10.1007/S13765-017-0340-6
  21. 10.1007/bf00447333
  22. 10.1016/0005-2760(72)90064-1
  23. 10.1016/0031-9422(83)83012-X
  24. 10.1016/0305-0491(80)90217-5
  25. 10.1016/0305-0491(84)90180-9
  26. 10.1016/0305-0491(86)90110-0
  27. 10.1016/0305-0491(88)90145-9
  28. 10.1016/0305-1978(77)90034-5
  29. 10.1016/0305-1978(85)90029-8
  30. 10.1016/0305-1978(85)90030-4
  31. 10.1016/0305-1978(85)90064-X
  32. 10.1016/0305-1978(87)90002-0
  33. 10.1016/0305-1978(87)90003-2
  34. 10.1016/0305-1978(89)90001-x
  35. 10.1016/0305-1978(95)00075-5
  36. 10.1016/0378-8741(82)90024-1
  37. 10.1016/J.JPBA.2011.01.016
  38. 10.1016/J.LWT.2015.03.089
  39. 10.1016/S0031-9422(00)80801-8
  40. 10.1016/S0031-9422(00)85174-2

Showing 40 of 114. See all references on COCONUT.

Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.