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Entry
CA00941                                                            

Classification
Carotenoid Name
Dihydrodecaprenoxanthin glucoside
IUPAC name 2-(4-Glucosyloxy-3-methylbut-2-enyl)-2'-(4-hydroxy-3-methylbut-2-enyl)-7,8-dihydro-epsilon,epsilon-carotene
Formula
C56H84O7
Molecular Weight 
869.232 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
8
Number of
conjugated multiple bonds 
8
Isomers 
InChI
InChI=1S/C56H84O7/c1-38(19-15-21-40(3)25-33-48-44(7)27-31-46(55(48,9)10)29-23-42(5)35-57)17-13-14-18-39(2)20-16-22-41(4)26-34-49-45(8)28-32-47(56(49,11)12)30-24-43(6)37-62-54-53(61)52(60)51(59)50(36-58)63-54/h13-25,27-28,33,46-54,57-61H,26,29-32,34-37H2,1-12H3/b14-13+,19-15+,20-16+,33-25+,38-17+,39-18+,40-21+,41-22+,42-23+,43-24+/t46?,47?,48?,49?,50-,51-,52+,53-,54-/m1/s1
InChIKey
HMTLKEAGQADUSV-UAFLBNOOSA-N
Canonical SMILES
OC/C(=C/CC1CC=C(C(C1(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/CCC1C(=CCC(C1(C)C)C/C=C(/CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)\C)C)\C)\C)/C)/C)C)/C
XLogP
14.506
Hydrogen Bond donors
(Lipinski's definition)
5
Hydrogen Bond Acceptors
(Lipinski's definition)
7
LipinskiFailures
2
Complexity of molecule
0.279
Number of heavy atoms
63
TPSA
(Topological Polar Surface Area) 
119.610 Å2
Source organisms

References

CAS
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