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Entry
CA00861                                                            

Classification
Carotenoid Name

IUPAC name 15-Hydroxy-7',8',9',10',11',12',13',14'-octahydro-6'-apo-beta-caroten-7'-one
Formula
C32H50O3
Molecular Weight 
482.72 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
6
Number of
conjugated multiple bonds 
6
Isomers 
InChI
InChI=1S/C32H50O3/c1-23(11-9-13-25(3)19-28(6)33)15-17-29(34)20-26(4)14-10-12-24(2)16-18-31-27(5)21-30(35)22-32(31,7)8/h10,12,14,16-18,20,23,25,30,34-35H,9,11,13,15,19,21-22H2,1-8H3/b14-10+,18-16+,24-12+,26-20+,29-17-
InChIKey
LNIILLHDKYNMFR-AQGLYHNRSA-N
Canonical SMILES
CC(C/C=C(/C=C(/C=C/C=C(/C=C/C1=C(C)CC(CC1(C)C)O)\C)\C)\O)CCCC(CC(=O)C)C
XLogP
8.586
Hydrogen Bond donors
(Lipinski's definition)
2
Hydrogen Bond Acceptors
(Lipinski's definition)
3
LipinskiFailures
2
Complexity of molecule
0.071
Number of heavy atoms
35
TPSA
(Topological Polar Surface Area) 
57.530 Å2
Source organisms

References

CAS
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