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Entry
CA00342                                                            

Classification
Carotenoid Name
5-Hydroxyeschscholtzxanthin
IUPAC name (3S,5R,3'S)-4',5'-Didehydro-5,6-dihydro-6,5'-retro-beta,beta-carotene-3,5,3'-triol
Formula
C40H56O3
Molecular Weight 
584.848 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/C40H56O3/c1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37-39(8,9)27-35(42)28-40(37,10)43/h11-25,34-35,41-43H,26-28H2,1-10H3/b15-11+,16-12+,19-13+,20-14+,29-17+,30-18+,31-21+,32-22+,36-23-,37-24+/t34-,35-,40+/m1/s1
InChIKey
GVOORTVDJMSUHI-AWOSIHMVSA-N
Canonical SMILES
C/C(=C\C=C\C(=C\C=C/1\C(=C[C@H](CC1(C)C)O)C)\C)/C=C/C=C/C(=C/C=C/C(=C/C=C/1\C(C)(C)C[C@H](C[C@]1(C)O)O)/C)/C
XLogP
9.692
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
292146-02-2
Links to other DB
KNApSAcK: C00022920

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