Carotenoids obi
All carotenoids     All organisms   Feedback
Carotenoids DB          Carotenoids DB: CA01035   
[   About  |   Help  |   Search carotenoid entry  |   Search organism entry  |   Search similar carotenoids  |   Predict biological activities of this carotenoid  |   Search possible pathways   ]
Entry
CA01035                                                            

Classification
Carotenoid Name
(9Z)-Retinoic acid;
9-cis-Retinoic acid;
9-cis-Retinoate
IUPAC name (9Z)-15-Apo-beta-caroten-15-oic acid
Formula
C20H28O2
Molecular Weight 
300.424 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
6 including one carboxylic acid (6 in total)
Number of
conjugated multiple bonds 
6 including one carboxylic acid (6 in total)
Isomers 
  • Cis/trans isomer: CA01036, CA01204
  • InChI
    InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8-,16-14+
    InChIKey
    SHGAZHPCJJPHSC-ZVCIMWCZSA-N
    Canonical SMILES
    C/C(=C/C=C/C(=C/C(=O)O)/C)/C=C/C1=C(C)CCCC1(C)C
    XLogP
    6.254
    Hydrogen Bond donors
    (Lipinski's definition)
    1
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    2
    LipinskiFailures
    1
    Complexity of molecule
    0.120
    Number of heavy atoms
    22
    TPSA
    (Topological Polar Surface Area) 
    37.300 Å2
    Source organisms

    References

    CAS
    302-79-8
    Links to other DB

       Search other references with Google Scholar