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Entry
CA00928                                                            

Classification
Carotenoid Name

IUPAC name 16-(3-Hydroxy-3-methylbutyl)-16'-(3-methylbut-2-enyl)-7,8,11,12,15,7',8',11',12',15'-decahydro-psi,psi-carotene
Formula
C50H84O
Molecular Weight 
701.172 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
0
Number of
conjugated multiple bonds 
0
Isomers 
InChI
InChI=1S/C50H84O/c1-41(2)23-15-26-44(5)29-18-32-47(8)35-19-33-45(6)30-16-27-42(3)24-13-14-25-43(4)28-17-31-46(7)34-20-36-48(9)37-21-38-49(10)39-22-40-50(11,12)51/h23-25,29-31,35-36,38,51H,13-22,26-28,32-34,37,39-40H2,1-12H3/b42-24+,43-25+,44-29+,45-30+,46-31+,47-35+,48-36+,49-38+
InChIKey
IVXGCZFVOWZNAY-ZEIURCQGSA-N
Canonical SMILES
C/C(=C\CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)/CC/C=C(/CC/C=C(/CC/C=C(/CCCC(O)(C)C)\C)\C)\C
XLogP
17.662
Hydrogen Bond donors
(Lipinski's definition)
1
Hydrogen Bond Acceptors
(Lipinski's definition)
1
LipinskiFailures
2
Complexity of molecule
0.000
Number of heavy atoms
51
TPSA
(Topological Polar Surface Area) 
20.230 Å2
Source organisms

References

CAS
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Links to other DB

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