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Entry
CA00189                                                            

Classification
Carotenoid Name
Prephytoene pyrophosphate (diphosphate);
Prelycopersene pyrophosphate
IUPAC name
Formula
C40H68O7P2
Molecular Weight 
722.884 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
0
Number of
conjugated multiple bonds 
0
Isomers 
InChI
InChI=1S/C40H68O7P2/c1-31(2)17-11-19-33(5)21-13-23-35(7)25-15-26-37(9)29-38-39(30-46-49(44,45)47-48(41,42)43)40(38,10)28-16-27-36(8)24-14-22-34(6)20-12-18-32(3)4/h17-18,21-22,25,27,29,38-39H,11-16,19-20,23-24,26,28,30H2,1-10H3,(H,44,45)(H2,41,42,43)/b33-21+,34-22+,35-25+,36-27+,37-29+/t38-,39-,40-/m1/s1
InChIKey
RVCNKTPCHZNAAO-UZDKSQMHSA-N
Canonical SMILES
C/C(=C\CC/C(=C/[C@@H]1[C@H]([C@]1(C)CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)COP(=O)(OP(=O)(O)O)O)/C)/CC/C=C(/CCC=C(C)C)\C
XLogP
11.225
Hydrogen Bond donors
(Lipinski's definition)
3
Hydrogen Bond Acceptors
(Lipinski's definition)
7
LipinskiFailures
2
Complexity of molecule
0.026
Number of heavy atoms
49
TPSA
(Topological Polar Surface Area) 
132.910 Å2
Source organisms

References

CAS
38005-61-7
Links to other DB
KEGG COMPOUND: C03427

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