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Entry
CA00048                                                            

Classification
Carotenoid Name
1,2-Dihydroneurosporene;
1,2-Dihydroneurosporin
IUPAC name 1,2,7,8-Tetrahydro-psi,psi-carotene
Formula
C40H60
Molecular Weight 
540.88 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
9
Number of
conjugated multiple bonds 
9
Isomers 
  • Constitutional isomer: CA00049, CA00051, CA00050, CA00195, CA00300, CA00318
  • Cis/trans isomer: CA00052
  • InChI
    InChI=1S/C40H60/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/h11-12,15-17,19,21-22,25-31,34H,13-14,18,20,23-24,32H2,1-10H3/b12-11+,25-15+,26-16+,31-17+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+
    InChIKey
    NHKJSVKSSGKUCH-XILUKMICSA-N
    Canonical SMILES
    CC(CCC/C(=C/CC/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
    15.485
    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
    27299-55-4
    Links to other DB
    KNApSAcK: C00022825
    LipidBank: VCA1136

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