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Entry
CA00231                                                            

Classification
Carotenoid Name
2'-Hydroxy-1',2'-dihydrotorulene
IUPAC name 3',4'-Didehydro-1',2'-dihydro-beta,psi-caroten-2'-ol
Formula
C40H56O
Molecular Weight 
552.848 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
12
Number of
conjugated multiple bonds 
12
Isomers 
InChI
InChI=1S/C40H56O/c1-31(2)39(41)29-27-36(7)24-15-22-34(5)21-13-19-32(3)17-11-12-18-33(4)20-14-23-35(6)26-28-38-37(8)25-16-30-40(38,9)10/h11-15,17-24,26-29,31,39,41H,16,25,30H2,1-10H3/b12-11+,19-13+,20-14+,22-15+,28-26+,29-27+,32-17+,33-18+,34-21+,35-23+,36-24+
InChIKey
UVPYSBFJYUREBT-IWTFSDIBSA-N
Canonical SMILES
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(/C=C/C=C(/C=C/C(C(C)C)O)\C)\C
XLogP
13.373
Hydrogen Bond donors
(Lipinski's definition)
1
Hydrogen Bond Acceptors
(Lipinski's definition)
1
LipinskiFailures
2
Complexity of molecule
0.062
Number of heavy atoms
41
TPSA
(Topological Polar Surface Area) 
20.230 Å2
Source organisms
Cryptococcus laurentii  - Fungi: galactooligosaccharide producing yeast
References

CAS
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