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Entry
CA00263                                                            

Classification
Carotenoid Name
Deinoxanthin
IUPAC name 2,1'-Dihydroxy-3',4'-didehydro-1',2'-dihydro-beta,psi-caroten-4-one
Formula
C40H54O3
Molecular Weight 
582.832 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
13 including one ketone (13 in total)
Number of
conjugated multiple bonds 
13 including one ketone (13 in total)
Isomers 
InChI
InChI=1S/C40H54O3/c1-30(19-13-21-32(3)22-14-23-33(4)25-16-28-39(7,8)43)17-11-12-18-31(2)20-15-24-34(5)26-27-36-35(6)37(41)29-38(42)40(36,9)10/h11-27,38,42-43H,28-29H2,1-10H3/b12-11+,19-13+,20-15+,22-14+,25-16+,27-26+,30-17+,31-18+,32-21+,33-23+,34-24+
InChIKey
GJFBHWJTMDTLNX-WYRSRSBYSA-N
Canonical SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C(=O)CC(C1(C)C)O)/C)/C)/C=C/C=C(/C=C/C=C(/C=C/CC(O)(C)C)\C)\C
XLogP
9.802
Hydrogen Bond donors
(Lipinski's definition)
2
Hydrogen Bond Acceptors
(Lipinski's definition)
3
LipinskiFailures
2
Complexity of molecule
0.062
Number of heavy atoms
43
TPSA
(Topological Polar Surface Area) 
57.530 Å2
Source organisms
Deinococcus radiodurans R1  - Deinococcus-Thermus
References

CAS
186026-80-2
Links to other DB
LipidBank: VCA1100
ProCarDB: C0845

   Search other references with Google Scholar