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Entry
CA00143                                                            

Classification
Carotenoid Name
1-Methoxy-1,2-dihydrophytofluene
IUPAC name 1-Methoxy-1,2,7,8,7',8',11',12'-octahydro-psi,psi-carotene
Formula
C41H66O
Molecular Weight 
574.938 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
5
Number of
conjugated multiple bonds 
5
Isomers 
InChI
InChI=1S/C41H66O/c1-34(2)20-14-23-37(5)26-17-29-38(6)27-15-24-35(3)21-12-13-22-36(4)25-16-28-39(7)30-18-31-40(8)32-19-33-41(9,10)42-11/h12-13,16,20-22,25-28,31H,14-15,17-19,23-24,29-30,32-33H2,1-11H3/b13-12+,25-16+,35-21+,36-22+,37-26+,38-27+,39-28+,40-31+
InChIKey
AGJDGLNRBJNDSS-XGUSNRRUSA-N
Canonical SMILES
COC(CCC/C(=C/CC/C(=C/C=C/C(=C/C=C/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)/C)/C)/C)(C)C
XLogP
14.123
Hydrogen Bond donors
(Lipinski's definition)
0
Hydrogen Bond Acceptors
(Lipinski's definition)
1
LipinskiFailures
2
Complexity of molecule
0.000
Number of heavy atoms
42
TPSA
(Topological Polar Surface Area) 
9.230 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
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