Carotenoids obi
All carotenoids     All organisms   Feedback
Carotenoids DB          Carotenoids DB: CA00892   
[   About  |   Help  |   Search carotenoid entry  |   Search organism entry  |   Search similar carotenoids  |   Predict biological activities of this carotenoid  |   Search possible pathways   ]
Entry
CA00892                                                            

Classification
Carotenoid Name
Dimethylcrocetin
IUPAC name Dimethyl-8,8'-diapocarotene-8,8'-dioate
Formula
C22H28O4
Molecular Weight 
356.444 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
9 including two carboxylic acid methyl esters (9 in total)
Number of
conjugated multiple bonds 
9 including two carboxylic acid methyl esters (9 in total)
Isomers 
InChI
InChI=1S/C22H28O4/c1-17(13-9-15-19(3)21(23)25-5)11-7-8-12-18(2)14-10-16-20(4)22(24)26-6/h7-16H,1-6H3/b8-7+,13-9+,14-10+,17-11+,18-12+,19-15+,20-16+
InChIKey
OXNHRKGZZFWUQZ-QORFUXSJSA-N
Canonical SMILES
COC(=O)/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C(=O)OC)\C)\C)/C)/C
XLogP
5.114
Hydrogen Bond donors
(Lipinski's definition)
0
Hydrogen Bond Acceptors
(Lipinski's definition)
4
LipinskiFailures
1
Complexity of molecule
0.000
Number of heavy atoms
26
TPSA
(Topological Polar Surface Area) 
52.600 Å2
Source organisms

References

CAS
5892-54-6
Links to other DB
KNApSAcK: C00023154

   Search other references with Google Scholar