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Entry
CA00618                                                            

Classification
Carotenoid Name
Pyrenoxanthin
IUPAC name beta,epsilon-Carotene-3,20,3'-tirol
Formula
C40H56O3
Molecular Weight 
584.848 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
10
Number of
conjugated multiple bonds 
10
Isomers 
InChI
InChI=1S/C40H56O3/c1-29(15-12-16-30(2)20-22-37-32(4)24-35(42)26-39(37,6)7)14-10-11-18-34(28-41)19-13-17-31(3)21-23-38-33(5)25-36(43)27-40(38,8)9/h10-24,35-37,41-43H,25-28H2,1-9H3/b11-10+,15-12+,19-13+,22-20+,23-21+,29-14+,30-16+,31-17+,34-18-
InChIKey
PJEBCMWOHPBCLB-SELDIHMDSA-N
Canonical SMILES
OC/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1C(=CC(CC1(C)C)O)C)/C)/C)/C=C/C=C(/C=C/C1=C(C)CC(CC1(C)C)O)\C
XLogP
9.402
Hydrogen Bond donors
(Lipinski's definition)
3
Hydrogen Bond Acceptors
(Lipinski's definition)
3
LipinskiFailures
2
Complexity of molecule
0.303
Number of heavy atoms
43
TPSA
(Topological Polar Surface Area) 
60.690 Å2
Source organisms
Chlorella pyrenoidosa (Ref.20) - Green alga: Trebouxiophyceae
Chlorella pyrenoidosa  - Green alga: Trebouxiophyceae
References
  • Ref.20 : DOI: 10.1021/jo01264a114 H. Y. Yamamoto, H. Yokoyama, H. BoettgerJ. Org. Chem., 1969, 34 (12), pp 4207–4208, "Carotenoids of Chlorella pyrenoidosa. Pyrenoxanthin, a new carotenol".
  • CAS
    28392-45-2
    Links to other DB

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