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Entry
CA00975                                                            

Classification
Carotenoid Name
3-Palmitoyloxy-10'-apo-β-caroten-10'-oic acid;
3-Palmitoyloxy-10'-apo-beta-caroten-10'-oic acid
IUPAC name 3-Palmitoyloxy-10'-apo-beta-caroten-10'-oic acid
Formula
C43H66O4
Molecular Weight 
646.958 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
9 including one carboxylic acid (9 in total)
Number of
conjugated multiple bonds 
9 including one carboxylic acid (9 in total)
Isomers 
InChI
InChI=1S/C43H66O4/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-28-42(46)47-39-33-38(5)40(43(6,7)34-39)31-29-37(4)27-23-26-35(2)24-21-22-25-36(3)30-32-41(44)45/h21-27,29-32,39H,8-20,28,33-34H2,1-7H3,(H,44,45)/b22-21+,26-23+,31-29+,32-30+,35-24+,36-25+,37-27+
InChIKey
IPYYZGRRLOIQSB-DSRBMCIXSA-N
Canonical SMILES
CCCCCCCCCCCCCCCC(=O)OC1CC(C)(C)C(=C(C1)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C(=O)O)\C)/C)/C
XLogP
15.033
Hydrogen Bond donors
(Lipinski's definition)
1
Hydrogen Bond Acceptors
(Lipinski's definition)
4
LipinskiFailures
2
Complexity of molecule
0.053
Number of heavy atoms
47
TPSA
(Topological Polar Surface Area) 
63.600 Å2
Source organisms
Boronia megastigma (Ref.297) - Land plant: brown boronia
References
  • Ref.297 : Cooper, Chris M.; Davies, Noel W.; Menary, Robert C., Journal of Agricultural and Food Chemistry¬†(2009),¬†57(4),¬†1513-1520., "Changes in Some Carotenoids and Apocarotenoids during Flower Development in Boronia megastigma (Nees)".
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