Carotenoids obi
All carotenoids     All organisms   Feedback
Carotenoids DB          Carotenoids DB: CA00794   
[   About  |   Help  |   Search carotenoid entry  |   Search organism entry  |   Search similar carotenoids  |   Predict biological activities of this carotenoid  |   Search possible pathways   ]
Entry
CA00794                                                            

Classification
Carotenoid Name
1-Hexosyl-1,2-dihydro-3,4-didehydroapo-8'-lycopenol
IUPAC name 1-Mannosyloxy-3,4-didehydro-1,2-dihydro-8'-apo-psi-caroten-8'-ol
Formula
C36H52O7
Molecular Weight 
596.776 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
10
Number of
conjugated multiple bonds 
10
Isomers 
InChI
InChI=1S/C36H52O7/c1-26(14-8-9-15-27(2)20-12-21-30(5)24-37)16-10-17-28(3)18-11-19-29(4)22-13-23-36(6,7)43-35-34(41)33(40)32(39)31(25-38)42-35/h8-22,31-35,37-41H,23-25H2,1-7H3/b9-8+,16-10+,18-11+,20-12+,22-13+,26-14+,27-15+,28-17+,29-19+,30-21+/t31-,32-,33+,34+,35+/m1/s1
InChIKey
YTGUIAOQSPZCKW-QFQZUQSPSA-N
Canonical SMILES
OC/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/C=C/CC(O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)(C)C)\C)\C)\C)/C)/C
XLogP
6.773
Hydrogen Bond donors
(Lipinski's definition)
5
Hydrogen Bond Acceptors
(Lipinski's definition)
7
LipinskiFailures
2
Complexity of molecule
0.063
Number of heavy atoms
43
TPSA
(Topological Polar Surface Area) 
119.610 Å2
Source organisms

References

CAS
51921-05-2
Links to other DB

   Search other references with Google Scholar