Carotenoids obi
All carotenoids     All organisms   Feedback
Carotenoids DB          Carotenoids DB: CA00271   
[   About  |   Help  |   Search carotenoid entry  |   Search organism entry  |   Search similar carotenoids  |   Predict biological activities of this carotenoid  |   Search possible pathways   ]
Entry
CA00271                                                            

Classification
Carotenoid Name
1',2'-Dihydroxy-4-ketotorulene
IUPAC name 1',2'-Dihydroxy-3',4'-didehydro-1',2'-dihydro-beta,psi-caroten-4-one
Formula
C40H54O3
Molecular Weight 
582.832 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
12 including one ketone (12 in total)
Number of
conjugated multiple bonds 
12 including one ketone (12 in total)
Isomers 
InChI
InChI=1S/C40H54O3/c1-30(18-13-20-32(3)21-15-23-34(5)25-27-38(42)40(9,10)43)16-11-12-17-31(2)19-14-22-33(4)24-26-36-35(6)37(41)28-29-39(36,7)8/h11-27,38,42-43H,28-29H2,1-10H3/b12-11+,18-13+,19-14+,21-15+,26-24+,27-25+,30-16+,31-17+,32-20+,33-22+,34-23+
InChIKey
FPIZYJYTADQUJO-KLGGLCJPSA-N
Canonical SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C(=O)CCC1(C)C)/C)/C)/C=C/C=C(/C=C/C=C(/C=C/C(C(O)(C)C)O)\C)\C
XLogP
10.490
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
Myxococcus fulvus  - Deltaproteobacteria: halotolerant marine myxobacterium
References

CAS
-
Links to other DB

   Search other references with Google Scholar