Carotenoids obi
All carotenoids     All organisms   Feedback
Carotenoids DB          Carotenoids DB: CA00170   
[   About  |   Help  |   Search carotenoid entry  |   Search organism entry  |   Search similar carotenoids  |   Predict biological activities of this carotenoid  |   Search possible pathways   ]
Entry
CA00170                                                            

Classification
Carotenoid Name
2-Ketorhodovibrin
IUPAC name 1'-Hydroxy-1-methoxy-3,4-didehydro-1,2,1',2'-tetrahydro-psi,psi-caroten-2-one
Formula
C41H58O3
Molecular Weight 
598.874 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/C41H58O3/c1-33(21-14-23-35(3)25-16-27-37(5)29-18-32-40(7,8)43)19-12-13-20-34(2)22-15-24-36(4)26-17-28-38(6)30-31-39(42)41(9,10)44-11/h12-17,19-28,30-31,43H,18,29,32H2,1-11H3/b13-12+,21-14+,22-15+,25-16+,26-17+,31-30+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+
InChIKey
JGOKKZLOXUBOQC-CCPVQMKISA-N
Canonical SMILES
COC(C(=O)/C=C/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/CCCC(O)(C)C)\C)\C)\C)/C)/C)/C)(C)C
XLogP
11.486
Hydrogen Bond donors
(Lipinski's definition)
1
Hydrogen Bond Acceptors
(Lipinski's definition)
3
LipinskiFailures
2
Complexity of molecule
0.000
Number of heavy atoms
44
TPSA
(Topological Polar Surface Area) 
46.530 Å2
Source organisms
Boletus pinophilus  - Fungi: mushroom
References

CAS
23984-47-6
Links to other DB

   Search other references with Google Scholar