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Entry
CA00895                                                            

Classification
Carotenoid Name
Methylbixin
IUPAC name Dimethyl-(9Z)-6,6'-diapocarotene-6,6'-dioate
Formula
C26H32O4
Molecular Weight 
408.516 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
11 including two carboxylic acid methyl esters (11 in total)
Number of
conjugated multiple bonds 
11 including two carboxylic acid methyl esters (11 in total)
Isomers 
InChI
InChI=1S/C26H32O4/c1-21(13-9-15-23(3)17-19-25(27)29-5)11-7-8-12-22(2)14-10-16-24(4)18-20-26(28)30-6/h7-20H,1-6H3/b8-7+,13-9+,14-10+,19-17+,20-18+,21-11+,22-12+,23-15-,24-16+
InChIKey
UNTSJRBZLAUZBX-VFXGIBKTSA-N
Canonical SMILES
COC(=O)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(\C=C\C(=O)OC)/C)\C)/C)/C
XLogP
6.924
Hydrogen Bond donors
(Lipinski's definition)
0
Hydrogen Bond Acceptors
(Lipinski's definition)
4
LipinskiFailures
2
Complexity of molecule
0.000
Number of heavy atoms
30
TPSA
(Topological Polar Surface Area) 
52.600 Å2
Source organisms
Bixa orellana (Ref.138) - Land plant: Bixaceae
References
  • Ref.138 : Mercadante, A. Z.; Steck, A.; Pfander, H., Phytochemistry (1997), 46(8), 1379-1383., "Carotenoids from annatto. Part 3. Isolation and structure elucidation of minor carotenoids from annatto (Bixa orellana L.) seeds".
  • CAS
    26585-94-4
    Links to other DB
    KNApSAcK: C00023148

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