Carotenoids obi
All carotenoids     All organisms   Feedback
Carotenoids DB          Carotenoids DB: CA00544   
[   About  |   Help  |   Search carotenoid entry  |   Search organism entry  |   Search similar carotenoids  |   Predict biological activities of this carotenoid  |   Search possible pathways   ]
Entry
CA00544                                                            

Classification
Carotenoid Name
β-Doradecin;
beta-Doradecin
IUPAC name 3,3'-Dihydroxy-2,3-didehydro-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 
13 including one ketone (13 in total)
Number of
conjugated multiple bonds 
13 including one ketone (13 in total)
Isomers 
InChI
InChI=1S/C40H52O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-24,27,34,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+
InChIKey
GFRPPAKBDXYCAE-ROKXECAJSA-N
Canonical SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C(=O)C(=CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/C1=C(C)CC(CC1(C)C)O)\C
XLogP
11.281
Hydrogen Bond donors
(Lipinski's definition)
2
Hydrogen Bond Acceptors
(Lipinski's definition)
3
LipinskiFailures
1
Complexity of molecule
0.316
Number of heavy atoms
43
TPSA
(Topological Polar Surface Area) 
57.530 Å2
Source organisms
Carassius auratus  - Bony fish: gold fish
References

CAS
31460-54-5
Links to other DB

   Search other references with Google Scholar