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Entry
CA00831                                                            

Classification
Carotenoid Name
Sintaxanthin
IUPAC name 7',8'-Dihydro-7'-apo-beta-caroten-8'-one
Formula
C31H42O
Molecular Weight 
430.646 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
10 including one ketone (10 in total)
Number of
conjugated multiple bonds 
10 including one ketone (10 in total)
Isomers 
InChI
InChI=1S/C31H42O/c1-24(14-9-10-15-25(2)18-12-19-27(4)29(6)32)16-11-17-26(3)21-22-30-28(5)20-13-23-31(30,7)8/h9-12,14-19,21-22H,13,20,23H2,1-8H3/b10-9+,16-11+,18-12+,22-21+,24-14+,25-15+,26-17+,27-19+
InChIKey
SLQHGWZKKZPZEK-FZJXKDQPSA-N
Canonical SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C(=O)C)/C)/C)/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C
XLogP
9.865
Hydrogen Bond donors
(Lipinski's definition)
0
Hydrogen Bond Acceptors
(Lipinski's definition)
1
LipinskiFailures
1
Complexity of molecule
0.081
Number of heavy atoms
32
TPSA
(Topological Polar Surface Area) 
17.070 Å2
Source organisms
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
    4586-97-4
    Links to other DB
    KNApSAcK: C00023107

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