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Entry
CA00631                                                            

Classification
Carotenoid Name
Foliachrome
IUPAC name 5,8-Epoxy-5,8-dihydro-beta,epsilon-carotene-3,3',6'-triol
Formula
C40H56O4
Molecular Weight 
600.848 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
8
Number of
conjugated multiple bonds 
8
Isomers 
InChI
InChI=1S/C40H56O4/c1-28(17-13-18-30(3)21-22-40(43)32(5)23-33(41)26-38(40,8)9)15-11-12-16-29(2)19-14-20-31(4)35-24-36-37(6,7)25-34(42)27-39(36,10)44-35/h11-24,33-35,41-43H,25-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+
InChIKey
CDQSVJNQVDTHSI-OMSIYMKDSA-N
Canonical SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C1C=C2C(O1)(C)CC(CC2(C)C)O)/C)/C)/C=C/C=C(/C=C/C1(O)C(=CC(CC1(C)C)O)C)\C
XLogP
7.272
Hydrogen Bond donors
(Lipinski's definition)
3
Hydrogen Bond Acceptors
(Lipinski's definition)
4
LipinskiFailures
1
Complexity of molecule
0.310
Number of heavy atoms
44
TPSA
(Topological Polar Surface Area) 
69.920 Å2
Source organisms
Capsicum annuum (Ref.203) - Land plant: red pepper
References
  • Ref.203 : Cholnoky, L.; Gyorgyfy, K.; Nagy, E.; Panczel, M., Acta Chimica Academiae Scientiarum Hungaricae¬†(1958),¬†16,¬†227-46., "Investigations of carotenoid pigments. III. Pigments of the yellow paprika".
  • CAS
    7176-03-6
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