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Entry
CA00261                                                            

Classification
Carotenoid Name
1',2'-Dihydro-1'-hydroxy-4-keto-gamma-carotene
IUPAC name 1'-Hydroxy-1',2'-dihydro-beta,psi-caroten-4-one
Formula
C40H56O2
Molecular Weight 
568.848 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
12 including one ketone (12 in total)
Number of
conjugated multiple bonds 
12 including one ketone (12 in total)
Isomers 
InChI
InChI=1S/C40H56O2/c1-31(19-13-21-33(3)22-14-23-34(4)25-16-29-40(9,10)42)17-11-12-18-32(2)20-15-24-35(5)26-27-37-36(6)38(41)28-30-39(37,7)8/h11-15,17-24,26-27,42H,16,25,28-30H2,1-10H3/b12-11+,19-13+,20-15+,22-14+,27-26+,31-17+,32-18+,33-21+,34-23+,35-24+
InChIKey
OTHIIUCTNIRKIT-XWJYYVJYSA-N
Canonical SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C(=O)CCC1(C)C)/C)/C)/C=C/C=C(/C=C/C=C(/CCCC(O)(C)C)\C)\C
XLogP
11.579
Hydrogen Bond donors
(Lipinski's definition)
1
Hydrogen Bond Acceptors
(Lipinski's definition)
2
LipinskiFailures
2
Complexity of molecule
0.061
Number of heavy atoms
42
TPSA
(Topological Polar Surface Area) 
37.300 Å2
Source organisms

References

CAS
26056-68-8
Links to other DB
KNApSAcK: C00022993
LipidBank: VCA1090
ProCarDB: C0827

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