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Entry
CA00318                                                            

Classification
Carotenoid Name
η-Carotene;
Tetrahydro-β-carotene;
eta-Carotene;
Tetrahydro-beta-carotene
IUPAC name 7,8,7',8'-Tetrahydro-beta,beta-carotene
Formula
C40H60
Molecular Weight 
540.88 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
7
Number of
conjugated multiple bonds 
7
Isomers 
  • Constitutional isomer: CA00049, CA00048, CA00051, CA00050, CA00195, CA00300
  • InChI
    InChI=1S/C40H60/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22H,15-16,23-30H2,1-10H3/b12-11+,19-13+,20-14+,31-17+,32-18+,33-21+,34-22+
    InChIKey
    WLDANTZNLIHXEE-ZKUOVEGJSA-N
    Canonical SMILES
    C/C(=C\C=C\C=C(\C=C\C=C(\CCC1=C(C)CCCC1(C)C)/C)/C)/C=C/C=C(/CCC1=C(C)CCCC1(C)C)\C
    XLogP
    14.158
    Hydrogen Bond donors
    (Lipinski's definition)
    0
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    0
    LipinskiFailures
    2
    Complexity of molecule
    0.300
    Number of heavy atoms
    40
    TPSA
    (Topological Polar Surface Area) 
    0.000 Å2
    Source organisms
    Citrus paradisi  - Land plant: grapefruit
    Citrus sinensis L. Osbeck (Ref.373) - Land plant: orange
    References
  • Ref.373 : Kudritskaya, S. E.; Fishman, G. M.; Zagorodskaya, L. M., Subtropicheskie Kul'tury (1977), (5-6), 154-8., "Identification of orange peel (Citrus sinensis Osb.) carotenoids".
  • CAS
    40772-88-1
    Links to other DB
    KNApSAcK: C00023215
    LipidBank: VCA1051

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