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Entry
CA00457                                                            

Classification
Carotenoid Name
Vaucheriaxanthin 3-acetate 19'-decanoate
IUPAC name (3S,5R,6S,3'S,5'R,6'R)-19-Decanoyloxy-5,6-epoxy-3'-ethanoyloxy-6',7'-didehydro-5,6,5',6'-tetrahydro-beta,beta-carotene-3,5'-diol
Formula
C52H76O7
Molecular Weight 
813.128 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
9
Number of
conjugated multiple bonds 
9
Isomers 
InChI
InChI=1S/C52H76O7/c1-12-13-14-15-16-17-18-29-47(55)57-38-43(32-33-52-49(8,9)34-44(54)35-51(52,11)59-52)28-22-27-40(3)24-20-19-23-39(2)25-21-26-41(4)30-31-46-48(6,7)36-45(58-42(5)53)37-50(46,10)56/h19-28,30,32-33,44-45,54,56H,12-18,29,34-38H2,1-11H3/b20-19+,25-21+,27-22+,33-32+,39-23+,40-24+,41-26+,43-28-/t31-,44-,45-,50+,51+,52-/m0/s1
InChIKey
VBLNCQYNHQZAGB-NIVANGALSA-N
Canonical SMILES
CCCCCCCCCC(=O)OC/C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C=C1C(C)(C)C[C@@H](C[C@@]1(C)O)OC(=O)C)/C)/C)\C)/C=C/[C@]12O[C@]2(C)C[C@H](CC1(C)C)O
XLogP
14.365
Hydrogen Bond donors
(Lipinski's definition)
2
Hydrogen Bond Acceptors
(Lipinski's definition)
7
LipinskiFailures
2
Complexity of molecule
0.230
Number of heavy atoms
59
TPSA
(Topological Polar Surface Area) 
105.590 Å2
Source organisms
Nannochloropsis salina  - Alga: Eustigmatophyceae
References

CAS
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