Carotenoids obi
All carotenoids     All organisms   Feedback
Carotenoids DB          Carotenoids DB: CA01115   
[   About  |   Help  |   Search carotenoid entry  |   Search organism entry  |   Search similar carotenoids  |   Predict biological activities of this carotenoid  |   Search possible pathways   ]
Entry
CA01115                                                            

Classification
Carotenoid Name
(3R,6R,7E,9R)-3,9-dihydroxy-4,7-megastigmadiene
IUPAC name (3R,6R,9R)-9-Apo-9,10-dihydro-epsilon-caroten-3,9-diol
Formula
C13H22O2
Molecular Weight 
210.306 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
2
Number of
conjugated multiple bonds 
2
Isomers 
  • Constitutional isomer: CA01069, CA01071, CA00862, CA01175
  • InChI
    InChI=1S/C13H22O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-7,10-12,14-15H,8H2,1-4H3/b6-5+/t10-,11+,12+/m1/s1
    InChIKey
    YTPJSSUCMUKHHN-JXSGWAFGSA-N
    Canonical SMILES
    C[C@H](/C=C/[C@H]1C(=C[C@@H](CC1(C)C)O)C)O
    XLogP
    2.452
    Hydrogen Bond donors
    (Lipinski's definition)
    2
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    2
    LipinskiFailures
    0
    Complexity of molecule
    0.162
    Number of heavy atoms
    15
    TPSA
    (Topological Polar Surface Area) 
    40.460 Å2
    Source organisms
    Chenopodium album (Ref.167) - Land plant: white goosefoot, lamb's-quarters
    References
  • Ref.167 : Della Greca, Marina; Di Marino, Cinzia; Zarrelli, Armando; D'Abrosca, Brigida, Journal of Natural Products, Volume67, Issue9, Pages1492-1495, Journal, 2004, CODEN:JNPRDF ISSN:0163-3864 DOI:10.1021/np049857q, "Isolation and phytotoxicity of apocarotenoids from Chenopodium album".
  • CAS

    Links to other DB

       Search other references with Google Scholar