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Entry
CA01092                                                            

Classification
Carotenoid Name
(2S,2'S)-Oscillol
IUPAC name (2S,2'S)-3,4,3',4'-Tetradehydro-1,2,1',2'-tetrahydro-psi,psi-carotene-1,2,1',2'-tetrol
Formula
C40H56O4
Molecular Weight 
600.848 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
13
Number of
conjugated multiple bonds 
13
Isomers 
InChI
InChI=1S/C40H56O4/c1-31(19-13-21-33(3)23-15-25-35(5)27-29-37(41)39(7,8)43)17-11-12-18-32(2)20-14-22-34(4)24-16-26-36(6)28-30-38(42)40(9,10)44/h11-30,37-38,41-44H,1-10H3/b12-11+,19-13+,20-14+,23-15+,24-16+,29-27+,30-28+,31-17+,32-18+,33-21+,34-22+,35-25+,36-26+/t37-,38-/m0/s1
InChIKey
FREWEFHGNSZGSU-WICQBGSZSA-N
Canonical SMILES
O[C@H](C(O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/C=C/[C@@H](C(O)(C)C)O)\C)\C)\C)/C)/C)/C
XLogP
10.192
Hydrogen Bond donors
(Lipinski's definition)
4
Hydrogen Bond Acceptors
(Lipinski's definition)
4
LipinskiFailures
2
Complexity of molecule
0.000
Number of heavy atoms
44
TPSA
(Topological Polar Surface Area) 
80.920 Å2
Source organisms

References

CAS

Links to other DB
KEGG COMPOUND: C16274

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