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Entry
CA00888                                                            

Classification
Carotenoid Name
Crocetinsemialdehyde
IUPAC name 8'-Oxo-8,8'-diapocaroten-8-oic acid
Formula
C20H24O3
Molecular Weight 
312.392 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
9 including one aldehyde and one carboxylic acid (9 in total)
Number of
conjugated multiple bonds 
9 including two carboxylic acids (9 in total)
Isomers 
InChI
InChI=1S/C20H24O3/c1-16(11-7-13-18(3)15-21)9-5-6-10-17(2)12-8-14-19(4)20(22)23/h5-15H,1-4H3,(H,22,23)/b6-5+,11-7+,12-8+,16-9+,17-10+,18-13+,19-14+
InChIKey
PRGWFDRTQMPFHX-RRCIXFQBSA-N
Canonical SMILES
O=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C(=O)O)\C)\C)/C)/C
XLogP
4.553
Hydrogen Bond donors
(Lipinski's definition)
1
Hydrogen Bond Acceptors
(Lipinski's definition)
3
LipinskiFailures
0
Complexity of molecule
0.000
Number of heavy atoms
23
TPSA
(Topological Polar Surface Area) 
54.370 Å2
Source organisms

References

CAS
22677-24-3
Links to other DB
KNApSAcK: C00023153

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