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Entry
CA00773                                                            

Classification
Carotenoid Name
3,3'-Ditetrahydropyranosyloxyisorenieratene
IUPAC name 3,3'-Tetrahydropyranosloxy-phi,phi-carotene
Formula
C50H64O4
Molecular Weight 
729.012 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
15
Number of
conjugated multiple bonds 
15
Isomers 
InChI
InChI=1S/C50H64O4/c1-35(21-17-23-37(3)27-29-45-39(5)33-47(43(9)41(45)7)53-49-25-13-15-31-51-49)19-11-12-20-36(2)22-18-24-38(4)28-30-46-40(6)34-48(44(10)42(46)8)54-50-26-14-16-32-52-50/h11-12,17-24,27-30,33-34,49-50H,13-16,25-26,31-32H2,1-10H3/b12-11+,21-17+,22-18+,29-27+,30-28+,35-19+,36-20+,37-23+,38-24+
InChIKey
BVVJOZXISDAMBH-ICBPKLHCSA-N
Canonical SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\c1c(C)cc(c(c1C)C)OC1CCCCO1)/C)/C)/C=C/C=C(/C=C/c1c(C)cc(c(c1C)C)OC1CCCCO1)\C
XLogP
15.980
Hydrogen Bond donors
(Lipinski's definition)
0
Hydrogen Bond Acceptors
(Lipinski's definition)
4
LipinskiFailures
2
Complexity of molecule
0.373
Number of heavy atoms
54
TPSA
(Topological Polar Surface Area) 
36.920 Å2
Source organisms
Streptomyces mediolani (Ref.86) - Actinobacteria
References
  • Ref.86 : Arcamone, Federico; Camerion, Bruno; Franceschi, Giovanni; Penco, Sergio, Gazzetta Chimica Italiana (1970), 100(6), 581-90., "Structure and synthesis of new phenolic carotenoids from Streptomyces mediolani".
  • CAS
    30431-12-0
    Links to other DB

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