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Entry
CA00302                                                            

Classification
Carotenoid Name
3-Hydroxy-δ-carotene;
3-Hydroxy-delta-carotene
IUPAC name epsilon,psi-Caroten-3-ol
Formula
C40H56O
Molecular Weight 
552.848 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
10
Number of
conjugated multiple bonds 
10
Isomers 
InChI
InChI=1S/C40H56O/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-28-39-37(8)29-38(41)30-40(39,9)10/h11-12,14-19,21-29,38-39,41H,13,20,30H2,1-10H3/b12-11+,21-14+,22-16+,25-15+,28-27+,32-18+,33-19+,34-23+,35-24+,36-26+
InChIKey
DKHPMPVMENETGL-HNNISBQLSA-N
Canonical SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1C(=CC(CC1(C)C)O)C)/C)/C)/C=C/C=C(/C=C/C=C(/CCC=C(C)C)\C)\C
XLogP
13.294
Hydrogen Bond donors
(Lipinski's definition)
1
Hydrogen Bond Acceptors
(Lipinski's definition)
1
LipinskiFailures
2
Complexity of molecule
0.062
Number of heavy atoms
41
TPSA
(Topological Polar Surface Area) 
20.230 Å2
Source organisms
Solanum lycopersicum  - Land plant: Solanaceae: tomato
References

CAS
119105-23-6
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