Carotenoids obi
All carotenoids     All organisms   Feedback
Carotenoids DB          Carotenoids DB: CA00781   
[   About  |   Help  |   Search carotenoid entry  |   Search organism entry  |   Search similar carotenoids  |   Predict biological activities of this carotenoid  |   Search possible pathways   ]
Entry
CA00781                                                            

Classification
Carotenoid Name
Renieratene
IUPAC name phi,chi-Carotene
Formula
C40H48
Molecular Weight 
528.784 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
15
Number of
conjugated multiple bonds 
15
Isomers 
  • Constitutional isomer: CA00308, CA00770, CA00778
  • Cis/trans isomer: CA00782
  • InChI
    InChI=1S/C40H48/c1-29(17-13-19-31(3)21-26-39-27-25-33(5)36(8)38(39)10)15-11-12-16-30(2)18-14-20-32(4)22-28-40-35(7)24-23-34(6)37(40)9/h11-28H,1-10H3/b12-11+,17-13+,18-14+,26-21+,28-22+,29-15+,30-16+,31-19+,32-20+
    InChIKey
    JYXWNSQXDWWFEW-DPIQMXNXSA-N
    Canonical SMILES
    C/C(=C\C=C\C=C(\C=C\C=C(\C=C\c1c(C)ccc(c1C)C)/C)/C)/C=C/C=C(/C=C/c1ccc(c(c1C)C)C)\C
    XLogP
    17.704
    Hydrogen Bond donors
    (Lipinski's definition)
    0
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    0
    LipinskiFailures
    1
    Complexity of molecule
    0.341
    Number of heavy atoms
    40
    TPSA
    (Topological Polar Surface Area) 
    0.000 Å2
    Source organisms
    Tetya amamensis (Ref.98) - Sea sponge
    Hymeniacidon penicillata (Ref.98) - Sea sponge
    Axinella verrucosa (Ref.100) - Sea sponge
    Chromatiaceae spp. (Ref.148) - purple sulfur bacteria
    References
  • Ref.98 : Tanaka, Yoshito; Soejima, Takumi; Katayama, Teruhisa, Nippon Suisan Gakkaishi (1978), 44(11), 1283-5., "Biochemical studies of the carotenoids in porifera. Distribution of the carotenoids in porifera".
  • Ref.100 : Parisi, G.; Pierantoni, R.; Porcelli, M., Marine Biology (Berlin, Germany) (1977), 41(2), 191-7., "Pigments of the Porifera: Demospongiae. I. Carotenoids of Axinella verrucosa".
  • Ref.148 : Schaeffer, Philippe; Adam, Pierre; Wehrung, Patrick; Albrecht, Pierre, Tetrahedron Letters (1997), 38(48), 8413-8416., "Novel aromatic carotenoid derivatives from sulfur photosynthetic bacteria in sediments".
  • CAS
    550-29-8
    Links to other DB
    KNApSAcK: C00022818
    LipidBank: VCA1154

       Search other references with Google Scholar