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Entry
CA00398                                                            

Classification
Carotenoid Name
(5S,6R)-β-Carotene 5,6-epoxide;
(5S,6R)-beta-Carotene 5,6-epoxide
IUPAC name (5S,6R)-5,6-Epoxy-5,6-dihydro-beta,beta-carotene
Formula
C40H56O
Molecular Weight 
552.848 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/C40H56O/c1-31(19-13-21-33(3)24-25-36-35(5)23-15-27-37(36,6)7)17-11-12-18-32(2)20-14-22-34(4)26-30-40-38(8,9)28-16-29-39(40,10)41-40/h11-14,17-22,24-26,30H,15-16,23,27-29H2,1-10H3/b12-11+,19-13+,20-14+,25-24+,30-26+,31-17+,32-18+,33-21+,34-22+/t39-,40+/m0/s1
InChIKey
RVCRIPILOFSMFG-MLLMWRMGSA-N
Canonical SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\[C@@]12O[C@@]2(C)CCCC1(C)C)/C)/C)/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C
XLogP
12.879
Hydrogen Bond donors
(Lipinski's definition)
0
Hydrogen Bond Acceptors
(Lipinski's definition)
1
LipinskiFailures
1
Complexity of molecule
0.320
Number of heavy atoms
41
TPSA
(Topological Polar Surface Area) 
12.530 Å2
Source organisms
Physcia adscendens (Ref.280) - Fungi: lichen
Physcia stellaris (Ref.280) - Fungi: lichen
References
  • Ref.280 : B. Czeczuga, Transactions of the Illinois State Academy of Science. {1992), "Carotenoids in Certain Lichens - in Illinois".
  • CAS
    66609-71-0
    Links to other DB

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