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Entry
CA00891                                                            

Classification
Carotenoid Name
Apo-8'-bixinal
IUPAC name Methyl-(9Z)-8'-oxo-6,8'-diapocaroten-6-oate
Formula
C23H28O3
Molecular Weight 
352.454 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
10 including one aldehyde and one carboxylic acid methyl ester (10 in total)
Number of
conjugated multiple bonds 
10 including one aldehyde and one carboxylic acid methyl ester (10 in total)
Isomers 
InChI
InChI=1S/C23H28O3/c1-19(12-8-14-21(3)16-17-23(25)26-5)10-6-7-11-20(2)13-9-15-22(4)18-24/h6-18H,1-5H3/b7-6+,12-8+,13-9+,17-16+,19-10+,20-11+,21-14-,22-15+
InChIKey
JMFNGSBVJBPGQR-IWRWKHRWSA-N
Canonical SMILES
COC(=O)/C=C/C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=O)/C)/C)\C)/C
XLogP
5.779
Hydrogen Bond donors
(Lipinski's definition)
0
Hydrogen Bond Acceptors
(Lipinski's definition)
3
LipinskiFailures
1
Complexity of molecule
0.000
Number of heavy atoms
26
TPSA
(Topological Polar Surface Area) 
43.370 Å2
Source organisms
Bixa orellana (Ref.142) - Land plant: Bixaceae
References
  • Ref.142 : Bahl, C. P.; Seshadri, Tiruvenkata R.; Vedantham, T. N. C., Current Science (1971), 40(2), 27-8., "Preparation of bixin and methylbixin from Indian seeds of Bixa orellana".
  • CAS
    101034-51-9
    Links to other DB
    KNApSAcK: C00023149

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