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Entry
CA00245                                                            

Classification
Carotenoid Name
Phleixanthophyll palmitate
IUPAC name 1'-Hexadecanoyloxyglucosyloxy-3',4'-didehydro-1',2'-dihydro-beta,psi-caroten-2'-ol
Formula
C62H96O9
Molecular Weight 
985.388 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/C62H96O9/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-38-56(65)69-45-54-57(66)58(67)59(68)60(70-54)71-62(10,11)55(64)42-40-50(6)37-29-35-48(4)34-27-32-46(2)30-25-26-31-47(3)33-28-36-49(5)39-41-53-51(7)43-52(63)44-61(53,8)9/h25-37,39-42,52,54-55,57-60,63-64,66-68H,12-24,38,43-45H2,1-11H3/b26-25+,32-27+,33-28+,35-29+,41-39+,42-40+,46-30+,47-31+,48-34+,49-36+,50-37+/t52?,54-,55?,57-,58+,59-,60?/m1/s1
InChIKey
XFJXWDFEQIWBOA-WJCLDRNYSA-N
Canonical SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H]1OC(OC(C(/C=C/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C)CC(CC2(C)C)O)\C)\C)/C)/C)/C)O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O
XLogP
17.231
Hydrogen Bond donors
(Lipinski's definition)
5
Hydrogen Bond Acceptors
(Lipinski's definition)
9
LipinskiFailures
2
Complexity of molecule
0.222
Number of heavy atoms
71
TPSA
(Topological Polar Surface Area) 
145.910 Å2
Source organisms

References

CAS

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