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Entry
CA00045                                                            

Classification
Carotenoid Name
1,2-Dihydro-3,4-dehydrolycopene;
1',2'-dihydro-3',4'-dehydrolycopene
IUPAC name 3,4-Didehydro-1,2-dihydro-psi,psi-carotene
Formula
C40H56
Molecular Weight 
536.848 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
12
Number of
conjugated multiple bonds 
12
Isomers 
InChI
InChI=1S/C40H56/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-13,15-18,20-23,25-33H,14,19,24H2,1-10H3/b12-11+,23-13+,25-15+,26-16+,31-17+,32-18+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+
InChIKey
XEFDTIKFOUOWQK-FQMRBFJQSA-N
Canonical SMILES
CC(C/C=C/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/CCC=C(C)C)\C)\C)\C)/C)/C)/C)C
XLogP
15.329
Hydrogen Bond donors
(Lipinski's definition)
0
Hydrogen Bond Acceptors
(Lipinski's definition)
0
LipinskiFailures
2
Complexity of molecule
0.000
Number of heavy atoms
40
TPSA
(Topological Polar Surface Area) 
0.000 Å2
Source organisms
Rhodopseudomonas viridis (Ref.193, Ref.212) - Alphaproteobacteria: phototrophic purple non-sulfur bacteria
References
  • Ref.193 : Malhotra, H. C.; Britton, G.; Goodwin, T. W., Journal of the Chemical Society [Section] D: Chemical Communications (1970), (2), 127-8., "Occurrence of 1,​2-​dihydro-​carotenoids in Rhodopseudomonas viridis".
  • Ref.212 : Malhotra, H. C.; Britton, Geoffrey; Goodwin, Trevor W., Internationale Zeitschrift fuer Vitaminforschung (1970), 40(3), 315-22. "Novel series of 1,2-dihydrocarotenoids".
  • CAS
    27299-57-6
    Links to other DB
    KNApSAcK: C00022823
    LipidBank: VCA1138

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