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COCONUT Compound

(6'S)-beta,epsilon-carotene

CNP0220836.2 · C40H56 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Name(6'S)-beta,epsilon-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~{S})-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene
COCONUT IDCNP0220836.2
InChIKeyANVAOWXLWRTKGA-QTRZAOAUSA-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-/m1/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

Plantago ovata as “Plantago ovata” in COCONUT

References (10)

  1. 10.1002/JLAC.19606350116
  2. 10.1007/BF00571202
  3. 10.1007/BF00580575
  4. 10.1007/BF00597795
  5. 10.1007/S10600-010-9596-3
  6. 10.1016/S0031-9422(00)83635-3
  7. 10.1016/S0031-9422(00)85291-7
  8. 10.1016/S0031-9422(00)85526-0
  9. 10.1055/S-0028-1099449
  10. 10.1093/pcp/pcs126

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.