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Entry
CA00209                                                            

Classification
Carotenoid Name
3,1'-Dihydroxy-γ-carotene;
3,1'-Dihydroxy-gamma-carotene
IUPAC name (3R)-1,2-Dihydro-beta,psi-carotene-3,1'-diol
Formula
C40H58O2
Molecular Weight 
570.864 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
11
Number of
conjugated multiple bonds 
11
Isomers 
InChI
InChI=1S/C40H58O2/c1-31(19-13-21-33(3)22-14-23-34(4)25-16-28-40(9,10)42)17-11-12-18-32(2)20-15-24-35(5)26-27-38-36(6)29-37(41)30-39(38,7)8/h11-15,17-24,26-27,37,41-42H,16,25,28-30H2,1-10H3/b12-11+,19-13+,20-15+,22-14+,27-26+,31-17+,32-18+,33-21+,34-23+,35-24+/t37-/m1/s1
InChIKey
WDDWAHBJFHEOHV-PNZNGZNDSA-N
Canonical SMILES
O[C@@H]1CC(=C(C(C1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/CCCC(O)(C)C)\C)\C)\C)/C)/C)C
XLogP
11.467
Hydrogen Bond donors
(Lipinski's definition)
2
Hydrogen Bond Acceptors
(Lipinski's definition)
2
LipinskiFailures
2
Complexity of molecule
0.060
Number of heavy atoms
42
TPSA
(Topological Polar Surface Area) 
40.460 Å2
Source organisms

References

CAS
944064-20-4
Links to other DB
LipidBank: VCA1096

   Search other references with Google Scholar