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Entry
CA00776                                                            

Classification
Carotenoid Name
3-Ethanoyloxyisorenieratene
IUPAC name 3-Ethanoyloxy-phi,phi-Caroten
Formula
C42H50O2
Molecular Weight 
586.82 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
16
Number of
conjugated multiple bonds 
16
Isomers 
InChI
InChI=1S/C42H50O2/c1-29(18-14-20-31(3)22-26-40-34(6)25-24-33(5)36(40)8)16-12-13-17-30(2)19-15-21-32(4)23-27-41-35(7)28-42(44-39(11)43)38(10)37(41)9/h12-28H,1-11H3/b13-12+,18-14+,19-15+,26-22+,27-23+,29-16+,30-17+,31-20+,32-21+
InChIKey
JVQHJTZHWCFJRO-LWXSITGBSA-N
Canonical SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\c1c(C)ccc(c1C)C)/C)/C)/C=C/C=C(/C=C/c1c(C)cc(c(c1C)C)OC(=O)C)\C
XLogP
16.215
Hydrogen Bond donors
(Lipinski's definition)
0
Hydrogen Bond Acceptors
(Lipinski's definition)
2
LipinskiFailures
2
Complexity of molecule
0.319
Number of heavy atoms
44
TPSA
(Topological Polar Surface Area) 
26.300 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
    23394-42-5
    Links to other DB

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