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Entry
CA00262                                                            

Classification
Carotenoid Name
2,3-Dihydroxy-4-keto-γ-carotene;
2,3-Dihydroxy-4-keto-gamma-carotene
IUPAC name (2,3-trans)-2,3-Dihydroxy-beta,psi-caroten-4-one
Formula
C40H54O3
Molecular Weight 
582.832 g/mol
Structure   
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/C40H54O3/c1-29(2)17-13-20-32(5)23-15-25-33(6)24-14-21-30(3)18-11-12-19-31(4)22-16-26-34(7)27-28-36-35(8)37(41)38(42)39(43)40(36,9)10/h11-12,14-19,21-28,38-39,42-43H,13,20H2,1-10H3/b12-11+,21-14+,22-16+,25-15+,28-27+,30-18+,31-19+,32-23+,33-24+,34-26+
InChIKey
OVFZDLQYLJFCFF-GNZAGARISA-N
Canonical SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C(=O)C(C(C1(C)C)O)O)/C)/C)/C=C/C=C(/C=C/C=C(/CCC=C(C)C)\C)\C
XLogP
11.118
Hydrogen Bond donors
(Lipinski's definition)
2
Hydrogen Bond Acceptors
(Lipinski's definition)
3
LipinskiFailures
2
Complexity of molecule
0.062
Number of heavy atoms
43
TPSA
(Topological Polar Surface Area) 
57.530 Å2
Source organisms

References

CAS
69003-02-7
Links to other DB
KNApSAcK: C00023008

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