Carotenoids obi
All carotenoids     All organisms   Feedback
Carotenoids DB          Carotenoids DB: CA00547   
[   About  |   Help  |   Search carotenoid entry  |   Search organism entry  |   Search similar carotenoids  |   Predict biological activities of this carotenoid  |   Search possible pathways   ]
Entry
CA00547                                                            

Classification
Carotenoid Name

IUPAC name (3R)-3-Hydroxy-4',12'-retro-beta,beta-carotene-3',12'-dione
Formula
C40H52O3
Molecular Weight 
580.816 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
13 including two ketones (13 in total)
Number of
conjugated multiple bonds 
13 including two ketones (13 in total)
Isomers 
InChI
InChI=1S/C40H52O3/c1-28(15-13-16-29(2)18-21-36-32(5)24-34(41)26-39(36,7)8)14-11-12-17-31(4)38(43)23-20-30(3)19-22-37-33(6)25-35(42)27-40(37,9)10/h11-23,25,34,41H,24,26-27H2,1-10H3/b12-11+,15-13+,21-18+,23-20+,28-14+,29-16+,30-19+,31-17+,37-22-/t34-/m1/s1
InChIKey
JBMHPLOAXYBJFJ-GRASZPJUSA-N
Canonical SMILES
C/C(=C\C=C\C=C(\C(=O)/C=C/C(=C/C=C\1/C(=CC(=O)CC1(C)C)C)/C)/C)/C=C/C=C(/C=C/C1=C(C)C[C@H](CC1(C)C)O)\C
XLogP
8.877
Hydrogen Bond donors
(Lipinski's definition)
1
Hydrogen Bond Acceptors
(Lipinski's definition)
3
LipinskiFailures
1
Complexity of molecule
0.316
Number of heavy atoms
43
TPSA
(Topological Polar Surface Area) 
54.370 Å2
Source organisms

References

CAS
72755-64-7
Links to other DB

   Search other references with Google Scholar