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Entry
CA00777                                                            

Classification
Carotenoid Name
3,3'-Diethanoyloxyisorenieratene
IUPAC name 3,3'-Diethaynoyloxy-phi,phi-Carotene
Formula
C44H52O4
Molecular Weight 
644.856 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
17
Number of
conjugated multiple bonds 
17
Isomers 
InChI
InChI=1S/C44H52O4/c1-29(19-15-21-31(3)23-25-41-33(5)27-43(47-39(11)45)37(9)35(41)7)17-13-14-18-30(2)20-16-22-32(4)24-26-42-34(6)28-44(48-40(12)46)38(10)36(42)8/h13-28H,1-12H3/b14-13+,19-15+,20-16+,25-23+,26-24+,29-17+,30-18+,31-21+,32-22+
InChIKey
LULRKRLJAMFUBF-QQXHRLQXSA-N
Canonical SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\c1c(C)cc(c(c1C)C)OC(=O)C)/C)/C)/C=C/C=C(/C=C/c1c(C)cc(c(c1C)C)OC(=O)C)\C
XLogP
14.726
Hydrogen Bond donors
(Lipinski's definition)
0
Hydrogen Bond Acceptors
(Lipinski's definition)
4
LipinskiFailures
2
Complexity of molecule
0.300
Number of heavy atoms
48
TPSA
(Topological Polar Surface Area) 
52.600 Å2
Source organisms
Brevibacterium linens (Ref.85) - Actinobacteria
References
  • Ref.85 : Kohl, Werner; Achenbach, Hans; Reichenbach, Hans, Phytochemistry (Elsevier) (1983), 22(1), 207-10., "Investigations on metabolites of microorganisms. Part 24. The pigments of Brevibacterium linens: aromatic carotenoids".
  • CAS
    23394-43-6
    Links to other DB

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