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Entry
CA00129                                                            

Classification
Carotenoid Name
1-Hydroxy-1,2-dihydroneurosporene
IUPAC name 1,2,7,8-Tetrahydro-psi,psi-caroten-1-ol
Formula
C40H60O
Molecular Weight 
556.88 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: CA00075, CA00147
  • InChI
    InChI=1S/C40H60O/c1-33(2)19-13-22-36(5)25-16-28-37(6)26-14-23-34(3)20-11-12-21-35(4)24-15-27-38(7)29-17-30-39(8)31-18-32-40(9,10)41/h11-12,14-16,19-21,23-28,30,41H,13,17-18,22,29,31-32H2,1-10H3/b12-11+,23-14+,24-15+,28-16+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+
    InChIKey
    RFXBQLOSFSXIMN-URMRDFKVSA-N
    Canonical SMILES
    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(/CC/C=C(/CCCC(O)(C)C)\C)\C
    XLogP
    13.520
    Hydrogen Bond donors
    (Lipinski's definition)
    1
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    1
    LipinskiFailures
    2
    Complexity of molecule
    0.000
    Number of heavy atoms
    41
    TPSA
    (Topological Polar Surface Area) 
    20.230 Å2
    Source organisms
    Pantoea agglomerans (Ref.187) - Gammaproteobacteria: plant pathogenic bacteria
    Neurospora crassa (Ref.113) - Fungi: mold
    Rhodobacter sphaeroides  - Alphaproteobacteria: phototrophic purple non-sulfur bacteria
    References
  • Ref.187 : Mercadante, A. Z.; Britton, G.; Rodriguez-Amaya, D. B., Journal of Agricultural and Food Chemistry (1998), 46(10), 4102-4106., "Carotenoids from Yellow Passion Fruit (Passiflora edulis)".
  • Ref.113 : Hausmann, Alexander; Sandmann, Gerhard, Fungal Genetics and Biology (2000), 30(2), 147-153., "A Single Five-​Step Desaturase Is Involved in the Carotenoid Biosynthesis Pathway to β-​Carotene and Torulene in Neurospora crassa".
  • CAS
    322477-59-8
    Links to other DB

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