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Entry
CA00222                                                            

Classification
Carotenoid Name
16'-Hydroxytorulene
IUPAC name 3',4'-Didehydro-beta,psi-caroten-16'-ol
Formula
C40H54O
Molecular Weight 
550.832 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/C40H54O/c1-32(19-12-21-34(3)22-13-23-35(4)24-15-26-37(6)31-41)17-10-11-18-33(2)20-14-25-36(5)28-29-39-38(7)27-16-30-40(39,8)9/h10-15,17-26,28-29,41H,16,27,30-31H2,1-9H3/b11-10+,19-12+,20-14+,22-13+,24-15+,29-28+,32-17+,33-18+,34-21+,35-23+,36-25+,37-26+
InChIKey
DOLAYTVSJQMCNE-HMHVFHPLSA-N
Canonical SMILES
OC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C)/C)/C)/C)/C
XLogP
12.737
Hydrogen Bond donors
(Lipinski's definition)
1
Hydrogen Bond Acceptors
(Lipinski's definition)
1
LipinskiFailures
2
Complexity of molecule
0.063
Number of heavy atoms
41
TPSA
(Topological Polar Surface Area) 
20.230 Å2
Source organisms
Rhodotorula mucilaginosa  - Fungi: red yeast
References

CAS
63538-06-7
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