Carotenoids obi
All carotenoids     All organisms   Feedback
Carotenoids DB          Carotenoids DB: CA00098   
[   About  |   Help  |   Search carotenoid entry  |   Search organism entry  |   Search similar carotenoids  |   Predict biological activities of this carotenoid  |   Search possible pathways   ]
Entry
CA00098                                                            

Classification
Carotenoid Name
3,4-Dihydrospirilloxanthin
IUPAC name 1,1'-Dimethoxy-3,4-didehydro-1,2,1',2'-tetrahydro-psi,psi-carotene
Formula
C42H62O2
Molecular Weight 
598.916 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
12
Number of
conjugated multiple bonds 
12
Isomers 
InChI
InChI=1S/C42H62O2/c1-35(23-15-25-37(3)27-17-29-39(5)31-19-33-41(7,8)43-11)21-13-14-22-36(2)24-16-26-38(4)28-18-30-40(6)32-20-34-42(9,10)44-12/h13-19,21-31H,20,32-34H2,1-12H3/b14-13+,23-15+,24-16+,27-17+,28-18+,31-19+,35-21+,36-22+,37-25+,38-26+,39-29+,40-30+
InChIKey
SWAVOVMQOZIPBB-MJNMNOQESA-N
Canonical SMILES
COC(CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/C=C/CC(OC)(C)C)\C)\C)\C)/C)/C)/C)(C)C
XLogP
13.294
Hydrogen Bond donors
(Lipinski's definition)
0
Hydrogen Bond Acceptors
(Lipinski's definition)
2
LipinskiFailures
2
Complexity of molecule
0.000
Number of heavy atoms
44
TPSA
(Topological Polar Surface Area) 
18.460 Å2
Source organisms
Rhodospirillum rubrum (Ref.337) - Alphaproteobacteria: phototrophic purple bacteria
References
  • Ref.337 : H.C. Malhotra, G. Britton, T.W. Goodwin, Phytochemistry, Volume 9, Issue 11, November 1970, Pages 2369–2375, "The mono- and dimethoxy-carotenoids of diphenylamine-inhibited cultures of rhodospirillum rubrum".
  • CAS
    31159-50-9
    Links to other DB
    KNApSAcK: C00022895
    LipidBank: VCA1094
    MassBank: CA000133

       Search other references with Google Scholar