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Entry
CA00184                                                            

Classification
Carotenoid Name
Ketohydroxylycopene
IUPAC name 3'-Hydroxy-psi,psi-caroten-4-one
Formula
C40H54O2
Molecular Weight 
566.832 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
12 including one ketone (12 in total)
Number of
conjugated multiple bonds 
12 including one ketone (12 in total)
Isomers 
InChI
InChI=1S/C40H54O2/c1-31(2)27-28-40(42)38(10)26-16-24-36(8)22-14-20-34(6)18-12-11-17-33(5)19-13-21-35(7)23-15-25-37(9)30-39(41)29-32(3)4/h11-27,29,39,41H,28,30H2,1-10H3/b12-11+,19-13+,20-14+,23-15+,24-16+,33-17+,34-18+,35-21+,36-22+,37-25+,38-26+
InChIKey
KPTDSQSXOOEINO-CATRKCNMSA-N
Canonical SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C=C(\C(=O)CC=C(C)C)/C)/C)/C)/C=C/C=C(/C=C/C=C(/CC(C=C(C)C)O)\C)\C
XLogP
10.983
Hydrogen Bond donors
(Lipinski's definition)
1
Hydrogen Bond Acceptors
(Lipinski's definition)
2
LipinskiFailures
2
Complexity of molecule
0.000
Number of heavy atoms
42
TPSA
(Topological Polar Surface Area) 
37.300 Å2
Source organisms
Phaselous vulgaris  - Land plant: green beens
References

CAS
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