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Entry
CA00224                                                            

Classification
Carotenoid Name
β-Zeacarotene-3,17'-diol;
beta-Zeacarotene-3,17'-diol
IUPAC name 7',8'-Dihydro-beta,psi-carotene-3,17'-diol
Formula
C40H58O2
Molecular Weight 
570.864 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
9
Number of
conjugated multiple bonds 
9
Isomers 
InChI
InChI=1S/C40H58O2/c1-31(18-12-20-33(3)21-13-22-34(4)23-15-25-36(6)30-41)16-10-11-17-32(2)19-14-24-35(5)26-27-39-37(7)28-38(42)29-40(39,8)9/h10-12,14,16-20,22,24-27,38,41-42H,13,15,21,23,28-30H2,1-9H3/b11-10+,18-12+,19-14+,27-26+,31-16+,32-17+,33-20+,34-22+,35-24+,36-25-
InChIKey
GNAIEVPRRMNTBX-ZXBPWADNSA-N
Canonical SMILES
OC/C(=C\CC/C(=C/CC/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)CC(CC1(C)C)O)\C)\C)/C)/C)/C)/C
XLogP
10.736
Hydrogen Bond donors
(Lipinski's definition)
2
Hydrogen Bond Acceptors
(Lipinski's definition)
2
LipinskiFailures
2
Complexity of molecule
0.060
Number of heavy atoms
42
TPSA
(Topological Polar Surface Area) 
40.460 Å2
Source organisms
Parasilurus asotus  - Bony fish: catfish
References

CAS
55481-98-6
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