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Entry
CA00204                                                            

Classification
Carotenoid Name
2,3-Dihydroxy-γ-carotene;
2,3-Dihydroxy-gamma-carotene
IUPAC name (2,3-trans)-beta,psi-Carotene-2,3-diol
Formula
C40H56O2
Molecular Weight 
568.848 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
11
Number of
conjugated multiple bonds 
11
Isomers 
InChI
InChI=1S/C40H56O2/c1-30(2)17-13-20-33(5)23-15-25-34(6)24-14-21-31(3)18-11-12-19-32(4)22-16-26-35(7)27-28-37-36(8)29-38(41)39(42)40(37,9)10/h11-12,14-19,21-28,38-39,41-42H,13,20,29H2,1-10H3/b12-11+,21-14+,22-16+,25-15+,28-27+,31-18+,32-19+,33-23+,34-24+,35-26+
InChIKey
BPCKQDCXXYKQHY-APUCIYKZSA-N
Canonical SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)CC(C(C1(C)C)O)O)/C)/C)/C=C/C=C(/C=C/C=C(/CCC=C(C)C)\C)\C
XLogP
11.341
Hydrogen Bond donors
(Lipinski's definition)
2
Hydrogen Bond Acceptors
(Lipinski's definition)
2
LipinskiFailures
2
Complexity of molecule
0.061
Number of heavy atoms
42
TPSA
(Topological Polar Surface Area) 
40.460 Å2
Source organisms

References

CAS
69003-03-8
Links to other DB
KNApSAcK: C00022874

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