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Entry
CA00606                                                            

Classification
Carotenoid Name
3,4,3'-Trihydroxy-α-carotene;
3,4,3'-Trihydroxy-alpha-carotene
IUPAC name (3S,4R,3'S,6'R)-beta,epsilon-Carotene-3,4,3'-triol
Formula
C40H56O3
Molecular Weight 
584.848 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
10
Number of
conjugated multiple bonds 
10
Isomers 
InChI
InChI=1S/C40H56O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-25,34-35,37-38,41-43H,26-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+/t34-,35+,37+,38-/m1/s1
InChIKey
RDHCMKIXMMGSAD-VJYIVTJMSA-N
Canonical SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)[C@@H](O)[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/[C@H]1C(=C[C@H](CC1(C)C)O)C)\C
XLogP
10.526
Hydrogen Bond donors
(Lipinski's definition)
3
Hydrogen Bond Acceptors
(Lipinski's definition)
3
LipinskiFailures
1
Complexity of molecule
0.303
Number of heavy atoms
43
TPSA
(Topological Polar Surface Area) 
60.690 Å2
Source organisms

References

CAS
253264-73-2
Links to other DB
KNApSAcK: C00022914

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