Carotenoids obi
All carotenoids     All organisms   Feedback
Carotenoids DB          Carotenoids DB: CA00485   
[   About  |   Help  |   Search carotenoid entry  |   Search organism entry  |   Search similar carotenoids  |   Predict biological activities of this carotenoid  |   Search possible pathways   ]
Entry
CA00485                                                            

Classification
Carotenoid Name
β-Cryptoeutreptiellanone;
beta-Cryptoeutreptiellanone;
Cyclodiadinoxanthin
IUPAC name (3S,5R,6S,3'R)-3,6-Epoxy-3'-hydroxy-7',8'-didehydro-5,6-dihydro-beta,beta-caroten-4-one
Formula
C40H52O3
Molecular Weight 
580.816 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
8
Number of
conjugated multiple bonds 
10
Isomers 
InChI
InChI=1S/C40H52O3/c1-28(17-13-19-30(3)21-22-35-32(5)25-34(41)26-38(35,7)8)15-11-12-16-29(2)18-14-20-31(4)23-24-40-33(6)37(42)36(43-40)27-39(40,9)10/h11-20,23-24,33-34,36,41H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,28-15+,29-16+,30-19+,31-20+/t33-,34+,36-,40-/m0/s1
InChIKey
TVQAMXVFZSPTBV-HDASRBGHSA-N
Canonical SMILES
O[C@@H]1CC(=C(C(C1)(C)C)C#C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/[C@]12O[C@@H](C(=O)[C@@H]1C)CC2(C)C)\C)\C)/C)/C)C
XLogP
9.463
Hydrogen Bond donors
(Lipinski's definition)
1
Hydrogen Bond Acceptors
(Lipinski's definition)
3
LipinskiFailures
1
Complexity of molecule
0.326
Number of heavy atoms
43
TPSA
(Topological Polar Surface Area) 
46.530 Å2
Source organisms

References

CAS
101508-17-2
Links to other DB
KNApSAcK: C00023040

   Search other references with Google Scholar