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Entry
CA00325                                                            

Classification
Carotenoid Name
Eschscholtzxanthin
IUPAC name (3S,3'S)-4',5'-Didehydro-4,5'-retro-beta,beta-carotene-3,3'-diol
Formula
C40H54O2
Molecular Weight 
566.832 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
12
Number of
conjugated multiple bonds 
12
Isomers 
InChI
InChI=1S/C40H54O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-26,35-36,41-42H,27-28H2,1-10H3/b15-11+,16-12+,19-13+,20-14+,29-17+,30-18+,31-21+,32-22+,37-23-,38-24-/t35-,36-/m1/s1
InChIKey
DHHWDJUUTBWANN-WUEUEEBUSA-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@H](CC1(C)C)O)C)/C)/C
XLogP
11.312
Hydrogen Bond donors
(Lipinski's definition)
2
Hydrogen Bond Acceptors
(Lipinski's definition)
2
LipinskiFailures
1
Complexity of molecule
0.312
Number of heavy atoms
42
TPSA
(Topological Polar Surface Area) 
40.460 Å2
Source organisms
Buxus sempervirens  - Land plant: common box
References

CAS
472-73-1
Links to other DB
KNApSAcK: C00003771
LipidBank: VCA0021
MassBank: CA000055

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