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Entry
CA00909                                                            

Classification
Carotenoid Name
Nonaprene
IUPAC name 2-(3-Methylbut-2-enyl)-epsilon,psi-carotene
Formula
C45H64
Molecular Weight 
604.962 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/C45H64/c1-35(2)19-15-22-39(7)25-17-27-40(8)26-16-23-37(5)20-13-14-21-38(6)24-18-28-41(9)30-34-44-42(10)31-33-43(45(44,11)12)32-29-36(3)4/h13-14,16-21,23-31,34,43-44H,15,22,32-33H2,1-12H3/b14-13+,23-16+,24-18+,27-17+,34-30+,37-20+,38-21+,39-25+,40-26+,41-28+
InChIKey
DFDWGGSDLBSJMW-LXKGNRKPSA-N
Canonical SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1C(=CCC(C1(C)C)CC=C(C)C)C)/C)/C)/C=C/C=C(/C=C/C=C(/CCC=C(C)C)\C)\C
XLogP
16.979
Hydrogen Bond donors
(Lipinski's definition)
0
Hydrogen Bond Acceptors
(Lipinski's definition)
0
LipinskiFailures
2
Complexity of molecule
0.055
Number of heavy atoms
45
TPSA
(Topological Polar Surface Area) 
0.000 Å2
Source organisms

References

CAS
343592-51-8
Links to other DB
KNApSAcK: C00023076

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